<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45078549" y3="-0.64635689" z3="2.52229547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.06394785" y3="-1.19890921" z3="1.78610444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.00710014" y3="-1.3811982" z3="3.21419224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63625811" y3="-0.13769462" z3="1.97020035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.29615168" y3="0.34521013" z3="3.31787722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01262351" y3="-0.22944796" z3="3.92678283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88749636" y3="0.97549863" z3="2.6238829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48756668" y3="1.27481369" z3="4.22910934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17076427" y3="1.90828294" z3="4.8211505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.8960467" y3="1.96352388" z3="3.59143202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51615803" y3="0.60493512" z3="5.21627791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.01145162" y3="1.4061041" z3="5.78102857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.73521444" y3="0.05003065" z3="4.66001866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.17459536" y3="-0.38329113" z3="6.18504077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56565841" y3="-1.09429583" z3="8.56891462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.24852965" y3="-1.80018782" z3="8.06206572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.13204133" y3="-0.64462874" z3="9.41344872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3946313" y3="-1.89463448" z3="9.16484754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78482316" y3="-2.62814848" z3="9.90158843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73269758" y3="-1.20989838" z3="9.73361438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56137098" y3="-2.63182777" z3="8.11842179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12757697" y3="-1.88843656" z3="7.42517013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.22839744" y3="-3.25532378" z3="7.49479213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55640204" y3="-3.48958067" z3="8.70986975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12185065" y3="-4.24334683" z3="9.39541581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21314493" y3="-2.85397892" z3="9.33544192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39722975" y3="-4.1963966" z3="7.648437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.87141628" y3="-3.46405446" z3="6.97044876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.19806388" y3="-4.81127829" z3="8.09845253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.7691582" y3="-4.85873025" z3="7.02571266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.72567737" y3="-1.39498422" z3="5.70773829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.17901535" y3="-0.03756701" z3="7.56785354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.41642409" y3="0.68269873" z3="7.89205447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42339863" y3="0.85366027" z3="6.66668502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.27076442" y3="0.56302503" z3="5.61134713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.32438922" y3="1.49380356" z3="6.71473902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63594307" y3="-0.07153714" z3="7.23379427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19040131" y3="1.56838057" z3="7.21616732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00889588" y3="2.49947402" z3="6.65064973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.37955973" y3="1.87575164" z3="8.26382654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91664039" y3="0.7209372" z3="7.15331228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.73673325" y3="0.40508035" z3="6.11079138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03969" y3="-0.20075984" z3="7.74972659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.71167589" y3="1.51874982" z3="7.65537681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.37156483" y3="2.5623121" z3="7.07974097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.58857404" y3="1.44467786" z3="8.77204978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4508,-.6464,2.5223;-3.0639,-1.1989,1.7861;-2.0071,-1.3812,3.2142;-1.6363,-.1377,1.9702;-3.2962,.3452,3.3179;-4.0126,-.2294,3.9268;-3.8875,.9755,2.6239;-2.4876,1.2748,4.2291;-3.1708,1.9083,4.8212;-1.896,1.9635,3.5914;-1.5162,.6049,5.2163;-1.0115,1.4061,5.781;-.7352,.05,4.66;-2.1746,-.3833,6.185;-2.5657,-1.0943,8.5689;-3.2485,-1.8002,8.0621;-3.132,-.6446,9.4134;-1.3946,-1.8946,9.1648;-1.7848,-2.6281,9.9016;-.7327,-1.2099,9.7336;-.5614,-2.6318,8.1184;-.1276,-1.8884,7.4252;-1.2284,-3.2553,7.4948;.5564,-3.4896,8.7099;.1219,-4.2433,9.3954;1.2131,-2.854,9.3354;1.3972,-4.1964,7.6484;1.8714,-3.4641,6.9704;2.1981,-4.8113,8.0985;.7692,-4.8587,7.0257;-2.7257,-1.395,5.7077;-2.179,-.0376,7.5679;-1.4164,.6827,7.8921;-7.4234,.8537,6.6667;-7.2708,.563,5.6113;-8.3244,1.4938,6.7147;-7.6359,-.0715,7.2338;-6.1904,1.5684,7.2162;-6.0089,2.4995,6.6506;-6.3796,1.8758,8.2638;-4.9166,.7209,7.1533;-4.7367,.4051,6.1108;-5.0397,-.2008,7.7497;-3.7117,1.5187,7.6554;-3.3716,2.5623,7.0797;-3.5886,1.4447,8.772;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724160142485</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">0.004628772161 0.000463271644 0.035809098996 0.008512471365</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">-0.009447034 0.000102019 0.000171462 0.000190745 0.000250449 0.000318313 0.000443005 0.001125917 0.001284233 0.001310848 0.001607213 0.001871336 0.002665928 0.002861402 0.003114147 0.003380063 0.004404557 0.004849749 0.006872301 0.007603143 0.009522905 0.010328138 0.013314994 0.015852522 0.018658801 0.019645598 0.020594428 0.022377046 0.025742872 0.026877783 0.028877660 0.030565132 0.031988386 0.032146524 0.034636861 0.041061215 0.041172933 0.043085036 0.045295015 0.049188162 0.050135283 0.050648042 0.050750685 0.051025162 0.053219495 0.053552857 0.058270438 0.059866594 0.062691652 0.064550437 0.070260465 0.072022595 0.074353665 0.075331444 0.076628669 0.077629461 0.078808206 0.080237060 0.081288375 0.085778726 0.092264391 0.101771020 0.103391476 0.107239858 0.109390175 0.111820836 0.113410432 0.114608926 0.118285120 0.131568341 0.134073338 0.136274996 0.138200291 0.144399710 0.150489030 0.155702001 0.160043983 0.161122197 0.165540944 0.169170029 0.171987623 0.181533883 0.194698040 0.204086396 0.210326033 0.215226049 0.216385596 0.241138737 0.249342947 0.261163281 0.284360366 0.306096751 0.349257402 0.368965915 0.414655347 0.458922180 0.511334151 0.528082929 0.564627786 0.588074020 0.606285034 0.632828189 0.689900973 0.728246391 0.742171419 0.746291600 0.758841651 0.765829446 0.770295636 0.774170580 0.776404039 0.786192870 0.788105561 0.804391077 0.810494966 0.811730187 0.815234308 0.831743836 0.844166883 0.856457692 0.862930305 0.872123314 0.879932030 0.899412076 0.899740227 0.905732669 0.917274999 0.921143536 0.922948764 0.969018726 1.363312675 1.453417276</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45199856" y3="-0.6457694" z3="2.52119191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.06492597" y3="-1.19751605" z3="1.78415855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.01147087" y3="-1.38095117" z3="3.21470149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63539249" y3="-0.13904584" z3="1.97028287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.29704964" y3="0.3475134" z3="3.31491126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01353728" y3="-0.22641521" z3="3.92420972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.8867023" y3="0.97826198" z3="2.61970872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48740134" y3="1.27596958" z3="4.22677027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17163128" y3="1.91141792" z3="4.81545539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89495147" y3="1.9639933" z3="3.58896559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51812398" y3="0.60460741" z3="5.21476117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.00958944" y3="1.4050348" z3="5.77782655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.73879843" y3="0.04813757" z3="4.65755045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1763389" y3="-0.38267488" z3="6.1860857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55458603" y3="-1.09602402" z3="8.57050501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.24204944" y3="-1.79741386" z3="8.06328446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.11968908" y3="-0.64147396" z3="9.414209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39031797" y3="-1.90418655" z3="9.16998192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78693492" y3="-2.63713316" z3="9.90376156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72666076" y3="-1.22367911" z3="9.74198625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55784017" y3="-2.64190473" z3="8.12339149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12551295" y3="-1.89791145" z3="7.42995598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.22560339" y3="-3.26518398" z3="7.50022395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56103108" y3="-3.49953495" z3="8.71293186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12843576" y3="-4.25508997" z3="9.3977921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21788555" y3="-2.86421252" z3="9.33876014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40174237" y3="-4.20326559" z3="7.64924616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.87363271" y3="-3.46879544" z3="6.97193975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.20434087" y3="-4.81764728" z3="8.0968711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77396038" y3="-4.86543312" z3="7.02604757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74426805" y3="-1.38709989" z3="5.7053395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.15451029" y3="-0.05087718" z3="7.56567984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.40811132" y3="0.68610943" z3="7.8891213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42746954" y3="0.84405791" z3="6.6623335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.26873883" y3="0.55182148" z3="5.60843679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.33523762" y3="1.4747919" z3="6.70635324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63101166" y3="-0.0814895" z3="7.23202947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20422365" y3="1.57438674" z3="7.21272083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.03226559" y3="2.50558424" z3="6.64416123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.39980726" y3="1.88340866" z3="8.25871676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92059012" y3="0.74024308" z3="7.15576893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.73211369" y3="0.42291114" z3="6.11544397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03360354" y3="-0.18117499" z3="7.75411299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.73235613" y3="1.55455892" z3="7.66170516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.38501758" y3="2.58972803" z3="7.0870126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57856597" y3="1.45982253" z3="8.77148422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.452,-.6458,2.5212;-3.0649,-1.1975,1.7842;-2.0115,-1.381,3.2147;-1.6354,-.139,1.9703;-3.297,.3475,3.3149;-4.0135,-.2264,3.9242;-3.8867,.9783,2.6197;-2.4874,1.276,4.2268;-3.1716,1.9114,4.8155;-1.895,1.964,3.589;-1.5181,.6046,5.2148;-1.0096,1.405,5.7778;-.7388,.0481,4.6576;-2.1763,-.3827,6.1861;-2.5546,-1.096,8.5705;-3.242,-1.7974,8.0633;-3.1197,-.6415,9.4142;-1.3903,-1.9042,9.17;-1.7869,-2.6371,9.9038;-.7267,-1.2237,9.742;-.5578,-2.6419,8.1234;-.1255,-1.8979,7.43;-1.2256,-3.2652,7.5002;.561,-3.4995,8.7129;.1284,-4.2551,9.3978;1.2179,-2.8642,9.3388;1.4017,-4.2033,7.6492;1.8736,-3.4688,6.9719;2.2043,-4.8176,8.0969;.774,-4.8654,7.026;-2.7443,-1.3871,5.7053;-2.1545,-.0509,7.5657;-1.4081,.6861,7.8891;-7.4275,.8441,6.6623;-7.2687,.5518,5.6084;-8.3352,1.4748,6.7064;-7.631,-.0815,7.232;-6.2042,1.5744,7.2127;-6.0323,2.5056,6.6442;-6.3998,1.8834,8.2587;-4.9206,.7402,7.1558;-4.7321,.4229,6.1154;-5.0336,-.1812,7.7541;-3.7324,1.5546,7.6617;-3.385,2.5897,7.087;-3.5786,1.4598,8.7715;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723919364334</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">0.002510800671 0.000351111913 0.028670539051 0.008512474161</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">-0.006953600 0.000088477 0.000146036 0.000180187 0.000225479 0.000314332 0.000444741 0.001119203 0.001227844 0.001285144 0.001606874 0.001872075 0.002668159 0.002860920 0.003092984 0.003270939 0.004404746 0.004850542 0.006871996 0.007591407 0.009103015 0.010285095 0.013294221 0.015852504 0.018619235 0.019621536 0.020530947 0.022368392 0.025737059 0.026879067 0.028880709 0.030564179 0.031988354 0.032143816 0.034636651 0.041059880 0.041170280 0.043084370 0.045268346 0.049182101 0.050132490 0.050647293 0.050751109 0.051024328 0.053219315 0.053546467 0.058271233 0.059866567 0.062690727 0.064550409 0.070259732 0.072015181 0.074357136 0.075325760 0.076628356 0.077630242 0.078808183 0.080236199 0.081287917 0.085778867 0.092265194 0.101773832 0.103391229 0.107242193 0.109390118 0.111821038 0.113410451 0.114608932 0.118284615 0.131568553 0.134073220 0.136278944 0.138201429 0.144399557 0.150495382 0.155702703 0.160044314 0.161122275 0.165542093 0.169173385 0.171987633 0.181535703 0.194700817 0.204086331 0.210327842 0.215226001 0.216392968 0.241154682 0.249359949 0.261169105 0.284360139 0.306096858 0.349257573 0.368972822 0.414655329 0.458922237 0.511335371 0.528089676 0.564629637 0.588076996 0.606330167 0.632828084 0.689902927 0.728381571 0.742172690 0.746291587 0.758843111 0.765829510 0.770297505 0.774185851 0.776404322 0.786194441 0.788106406 0.804391068 0.810500653 0.811731424 0.815234474 0.831744247 0.844168624 0.856460842 0.862930985 0.872123518 0.879932505 0.899412953 0.899740038 0.905732651 0.917275008 0.921145151 0.922949063 0.969041024 1.364161257 1.453417758</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45670382" y3="-0.64318532" z3="2.52143712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.07019347" y3="-1.19197298" z3="1.78261197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02250293" y3="-1.38028147" z3="3.21694886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63557881" y3="-0.14108451" z3="1.97288881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.29913837" y3="0.35477651" z3="3.31215678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01898284" y3="-0.21560983" z3="3.92070241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88437064" y3="0.98741145" z3="2.6147764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48695991" y3="1.28054901" z3="4.22491351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17025773" y3="1.91788133" z3="4.81277723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89289727" y3="1.96730917" z3="3.58710267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51939372" y3="0.60608251" z3="5.2123751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.00346393" y3="1.40461676" z3="5.77188057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74454975" y3="0.044852" z3="4.65350945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1786968" y3="-0.37730772" z3="6.18755152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54424183" y3="-1.09268357" z3="8.57281547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.23770744" y3="-1.78925754" z3="8.06692511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.10498741" y3="-0.63427844" z3="9.41777196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38515712" y3="-1.90907935" z3="9.17188593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78666057" y3="-2.63976392" z3="9.90520745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71725506" y3="-1.23292448" z3="9.74419399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55656519" y3="-2.6512777" z3="8.12528279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12431962" y3="-1.9095279" z3="7.4293993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.22677811" y3="-3.2748575" z3="7.50496005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5617261" y3="-3.50985229" z3="8.71487986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12880543" y3="-4.2656806" z3="9.39924793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21854175" y3="-2.87506618" z3="9.34132896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40332474" y3="-4.21325422" z3="7.65161813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.8753334" y3="-3.47850885" z3="6.97472052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.20602043" y3="-4.82717625" z3="8.09973441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.77647447" y3="-4.87582497" z3="7.02790599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76058529" y3="-1.37572727" z3="5.70698521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.13728022" y3="-0.05389126" z3="7.56541474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.39914089" y3="0.69136507" z3="7.88697665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.42574182" y3="0.82713001" z3="6.65614993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.25780684" y3="0.53066463" z3="5.60486553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.34196658" y3="1.44612136" z3="6.69237851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61912809" y3="-0.09775716" z3="7.23041495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.21449649" y3="1.57622412" z3="7.2078936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.05041145" y3="2.50534376" z3="6.6335435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.41900996" y3="1.89026739" z3="8.25076283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92217025" y3="0.75446598" z3="7.16222903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.72564923" y3="0.43102656" z3="6.12534129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02819257" y3="-0.16389109" z3="7.76612876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74582901" y3="1.58260698" z3="7.66776885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.39778386" y3="2.61290861" z3="7.08996135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.57164023" y3="1.47857537" z3="8.77156325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4567,-.6432,2.5214;-3.0702,-1.192,1.7826;-2.0225,-1.3803,3.2169;-1.6356,-.1411,1.9729;-3.2991,.3548,3.3122;-4.019,-.2156,3.9207;-3.8844,.9874,2.6148;-2.487,1.2805,4.2249;-3.1703,1.9179,4.8128;-1.8929,1.9673,3.5871;-1.5194,.6061,5.2124;-1.0035,1.4046,5.7719;-.7445,.0449,4.6535;-2.1787,-.3773,6.1876;-2.5442,-1.0927,8.5728;-3.2377,-1.7893,8.0669;-3.105,-.6343,9.4178;-1.3852,-1.9091,9.1719;-1.7867,-2.6398,9.9052;-.7173,-1.2329,9.7442;-.5566,-2.6513,8.1253;-.1243,-1.9095,7.4294;-1.2268,-3.2749,7.505;.5617,-3.5099,8.7149;.1288,-4.2657,9.3992;1.2185,-2.8751,9.3413;1.4033,-4.2133,7.6516;1.8753,-3.4785,6.9747;2.206,-4.8272,8.0997;.7765,-4.8758,7.0279;-2.7606,-1.3757,5.707;-2.1373,-.0539,7.5654;-1.3991,.6914,7.887;-7.4257,.8271,6.6561;-7.2578,.5307,5.6049;-8.342,1.4461,6.6924;-7.6191,-.0978,7.2304;-6.2145,1.5762,7.2079;-6.0504,2.5053,6.6335;-6.419,1.8903,8.2508;-4.9222,.7545,7.1622;-4.7256,.431,6.1253;-5.0282,-.1639,7.7661;-3.7458,1.5826,7.6678;-3.3978,2.6129,7.09;-3.5716,1.4786,8.7716;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723865005953</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">0.000842020220 0.000127331396 0.029714105413 0.008510791301</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">-0.005969213 0.000003959 0.000127250 0.000180269 0.000218063 0.000310067 0.000444696 0.001086714 0.001195427 0.001285431 0.001606540 0.001877165 0.002667812 0.002860973 0.003094972 0.003265611 0.004404655 0.004851591 0.006871774 0.007596632 0.009102729 0.010281041 0.013291595 0.015852361 0.018616394 0.019618653 0.020533388 0.022369294 0.025735330 0.026879023 0.028879316 0.030560495 0.031988417 0.032142568 0.034636646 0.041059847 0.041170213 0.043084341 0.045263631 0.049181335 0.050132324 0.050650042 0.050752970 0.051024250 0.053219267 0.053546142 0.058271183 0.059866698 0.062690759 0.064550448 0.070259435 0.072013319 0.074356326 0.075324661 0.076629407 0.077637085 0.078808164 0.080236072 0.081288306 0.085779164 0.092265301 0.101773840 0.103393053 0.107242014 0.109390095 0.111823295 0.113410408 0.114608920 0.118284645 0.131568847 0.134073201 0.136278873 0.138201545 0.144399504 0.150495056 0.155703353 0.160044356 0.161122319 0.165542202 0.169173248 0.171987619 0.181535977 0.194701048 0.204087185 0.210331087 0.215227505 0.216392871 0.241173407 0.249448871 0.261175779 0.284366573 0.306105628 0.349259212 0.369044754 0.414659487 0.458925467 0.511338011 0.528091351 0.564630773 0.588079075 0.606332441 0.632829521 0.689911749 0.728380878 0.742173120 0.746291604 0.758843165 0.765829725 0.770297700 0.774185922 0.776404398 0.786194812 0.788106387 0.804391232 0.810501018 0.811731578 0.815235728 0.831744538 0.844170717 0.856464767 0.862931849 0.872123553 0.879965012 0.899413025 0.899751483 0.905732977 0.917275230 0.921145979 0.922953899 0.969099307 1.364309923 1.453478343</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46364474" y3="-0.63881829" z3="2.5241885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.07886043" y3="-1.1842745" z3="1.78429482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03600672" y3="-1.37780108" z3="3.22178921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63802019" y3="-0.14236154" z3="1.97721016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30173323" y3="0.36495673" z3="3.31215696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02554306" y3="-0.2007743" z3="3.92032644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88247096" y3="0.99987557" z3="2.61300795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48591729" y3="1.28782377" z3="4.22486121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16762536" y3="1.92647543" z3="4.81318212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89112466" y3="1.97356701" z3="3.58656793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51832136" y3="0.61052581" z3="5.21037766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99705318" y3="1.40741172" z3="5.76747081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74718293" y3="0.04641711" z3="4.64928717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.17751769" y3="-0.37036683" z3="6.18837025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53548666" y3="-1.08532275" z3="8.57482381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.23382132" y3="-1.77868902" z3="8.07120059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.09206145" y3="-0.62316391" z3="9.42073039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37948882" y3="-1.90675288" z3="9.17241559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78272682" y3="-2.63380021" z3="9.90833731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70652579" y3="-1.23272064" z3="9.74128333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55743588" y3="-2.65506688" z3="8.12501779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12346039" y3="-1.91672867" z3="7.42654596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.23223804" y3="-3.27664302" z3="7.50754913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55768413" y3="-3.51743856" z3="8.71497415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12176331" y3="-4.27080744" z3="9.40014797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21663012" y3="-2.88435823" z3="9.34092824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3972769" y3="-4.22521792" z3="7.65311517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.87242356" y3="-3.49308519" z3="6.97559352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.19746484" y3="-4.84129137" z3="8.10280983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.76859628" y3="-4.8865046" z3="7.02988694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76874824" y3="-1.36468413" z3="5.70848077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.12426258" y3="-0.05148388" z3="7.56476187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.39044285" y3="0.69855927" z3="7.88487752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41986162" y3="0.80614354" z3="6.64866964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.24240121" y3="0.50095052" z3="5.60139895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.34148359" y3="1.41739615" z3="6.6732606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60827484" y3="-0.11474502" z3="7.23078435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.21874255" y3="1.570773" z3="7.200487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.05772226" y3="2.49475321" z3="6.61710143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.43217074" y3="1.89437903" z3="8.2387247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.92077307" y3="0.75742128" z3="7.17131964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.71720831" y3="0.4206232" z3="6.13990687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02285298" y3="-0.15380562" z3="7.78662243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.75301667" y3="1.59922899" z3="7.67156662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.41023407" y3="2.6269587" z3="7.08924888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.5633454" y3="1.49292267" z3="8.77222606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4636,-.6388,2.5242;-3.0789,-1.1843,1.7843;-2.036,-1.3778,3.2218;-1.638,-.1424,1.9772;-3.3017,.365,3.3122;-4.0255,-.2008,3.9203;-3.8825,.9999,2.613;-2.4859,1.2878,4.2249;-3.1676,1.9265,4.8132;-1.8911,1.9736,3.5866;-1.5183,.6105,5.2104;-.9971,1.4074,5.7675;-.7472,.0464,4.6493;-2.1775,-.3704,6.1884;-2.5355,-1.0853,8.5748;-3.2338,-1.7787,8.0712;-3.0921,-.6232,9.4207;-1.3795,-1.9068,9.1724;-1.7827,-2.6338,9.9083;-.7065,-1.2327,9.7413;-.5574,-2.6551,8.125;-.1235,-1.9167,7.4265;-1.2322,-3.2766,7.5075;.5577,-3.5174,8.715;.1218,-4.2708,9.4001;1.2166,-2.8844,9.3409;1.3973,-4.2252,7.6531;1.8724,-3.4931,6.9756;2.1975,-4.8413,8.1028;.7686,-4.8865,7.0299;-2.7687,-1.3647,5.7085;-2.1243,-.0515,7.5648;-1.3904,.6986,7.8849;-7.4199,.8061,6.6487;-7.2424,.501,5.6014;-8.3415,1.4174,6.6733;-7.6083,-.1147,7.2308;-6.2187,1.5708,7.2005;-6.0577,2.4948,6.6171;-6.4322,1.8944,8.2387;-4.9208,.7574,7.1713;-4.7172,.4206,6.1399;-5.0229,-.1538,7.7866;-3.753,1.5992,7.6716;-3.4102,2.627,7.0892;-3.5633,1.4929,8.7722;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723880893369</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">0.000610751636 0.000084247633 0.031889437552 0.008509902288</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">-0.005926459 0.000028198 0.000135389 0.000181453 0.000230286 0.000309061 0.000446248 0.001080879 0.001181486 0.001286474 0.001605774 0.001877087 0.002668865 0.002861735 0.003096115 0.003274718 0.004405092 0.004851646 0.006871590 0.007597251 0.009108726 0.010281333 0.013291088 0.015852348 0.018616696 0.019618296 0.020533091 0.022369387 0.025735222 0.026879035 0.028878932 0.030559984 0.031988279 0.032142118 0.034636775 0.041060798 0.041169933 0.043084410 0.045264916 0.049181512 0.050132354 0.050648757 0.050752314 0.051024369 0.053219253 0.053546290 0.058271161 0.059866604 0.062690659 0.064550349 0.070259285 0.072014199 0.074355903 0.075325410 0.076629746 0.077635813 0.078808159 0.080236598 0.081289802 0.085778284 0.092265219 0.101773840 0.103392818 0.107242026 0.109390071 0.111823197 0.113410385 0.114608893 0.118284640 0.131568839 0.134073221 0.136278829 0.138201453 0.144399503 0.150495308 0.155703251 0.160044279 0.161122327 0.165542071 0.169173963 0.171987660 0.181535891 0.194701043 0.204086690 0.210331005 0.215227119 0.216392904 0.241174990 0.249475410 0.261175596 0.284366260 0.306105702 0.349258707 0.369044155 0.414659757 0.458925658 0.511337970 0.528091927 0.564630726 0.588079171 0.606331796 0.632829682 0.689911659 0.728380507 0.742173350 0.746291595 0.758843223 0.765829956 0.770297681 0.774186018 0.776404363 0.786194769 0.788106428 0.804391330 0.810502146 0.811732136 0.815235925 0.831744575 0.844170574 0.856464697 0.862931740 0.872123576 0.879964328 0.899412676 0.899751253 0.905732974 0.917275219 0.921149275 0.922953984 0.969097588 1.364326001 1.453477633</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47032354" y3="-0.63400186" z3="2.52847965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.08704126" y3="-1.17764184" z3="1.78850097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04702424" y3="-1.37368447" z3="3.22794992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64184169" y3="-0.14200705" z3="1.98188725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30491284" y3="0.37450364" z3="3.31406835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03179548" y3="-0.18722071" z3="3.92227615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88256749" y3="1.01059474" z3="2.61345084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48647542" y3="1.29597832" z3="4.22591489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16669668" y3="1.93493004" z3="4.81570287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89211604" y3="1.98131493" z3="3.58677548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51731149" y3="0.61784725" z3="5.20940248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99409762" y3="1.41443255" z3="5.76501131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74810229" y3="0.05286052" z3="4.6466293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.17501752" y3="-0.36192168" z3="6.18937333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5286574" y3="-1.07596797" z3="8.57711137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.23063893" y3="-1.76732749" z3="8.07585652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.08135269" y3="-0.61151035" z3="9.42424545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37405438" y3="-1.9008429" z3="9.17238581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7779789" y3="-2.62411521" z3="9.91170552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69600628" y3="-1.22834906" z3="9.73709372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55897429" y3="-2.65598588" z3="8.1244029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12282377" y3="-1.92179257" z3="7.42286908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.23877081" y3="-3.27557385" z3="7.51039073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55267999" y3="-3.52304064" z3="8.71418801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11370088" y3="-4.27258841" z3="9.40165291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21589326" y3="-2.89215045" z3="9.33786517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38712462" y3="-4.23775823" z3="7.6528668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.86564018" y3="-3.50976829" z3="6.97320185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.18440667" y3="-4.85723563" z3="8.10313143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.75417061" y3="-4.8970523" z3="7.03182914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.77000582" y3="-1.35471495" z3="5.71113753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1173767" y3="-0.04373627" z3="7.56552772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.38333905" y3="0.70657519" z3="7.8840632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.41165179" y3="0.78541379" z3="6.6407822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.22556702" y3="0.46906108" z3="5.5982853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.33699699" y3="1.39139213" z3="6.65241353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59832766" y3="-0.12983538" z3="7.23239709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2182948" y3="1.56299608" z3="7.19114919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.05759856" y3="2.48044212" z3="6.59738775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.44020483" y3="1.89825616" z3="8.22395411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91728157" y3="0.75444667" z3="7.17983738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.70803871" y3="0.40297013" z3="6.15435547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01984736" y3="-0.14841418" z3="7.80726888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.753314" y3="1.60492914" z3="7.67371153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.41737964" y3="2.63230008" z3="7.08638232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55777949" y3="1.50344928" z3="8.77301586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4703,-.634,2.5285;-3.087,-1.1776,1.7885;-2.047,-1.3737,3.2279;-1.6418,-.142,1.9819;-3.3049,.3745,3.3141;-4.0318,-.1872,3.9223;-3.8826,1.0106,2.6135;-2.4865,1.296,4.2259;-3.1667,1.9349,4.8157;-1.8921,1.9813,3.5868;-1.5173,.6178,5.2094;-.9941,1.4144,5.765;-.7481,.0529,4.6466;-2.175,-.3619,6.1894;-2.5287,-1.076,8.5771;-3.2306,-1.7673,8.0759;-3.0814,-.6115,9.4242;-1.3741,-1.9008,9.1724;-1.778,-2.6241,9.9117;-.696,-1.2283,9.7371;-.559,-2.656,8.1244;-.1228,-1.9218,7.4229;-1.2388,-3.2756,7.5104;.5527,-3.523,8.7142;.1137,-4.2726,9.4017;1.2159,-2.8922,9.3379;1.3871,-4.2378,7.6529;1.8656,-3.5098,6.9732;2.1844,-4.8572,8.1031;.7542,-4.8971,7.0318;-2.77,-1.3547,5.7111;-2.1174,-.0437,7.5655;-1.3833,.7066,7.8841;-7.4117,.7854,6.6408;-7.2256,.4691,5.5983;-8.337,1.3914,6.6524;-7.5983,-.1298,7.2324;-6.2183,1.563,7.1911;-6.0576,2.4804,6.5974;-6.4402,1.8983,8.224;-4.9173,.7544,7.1798;-4.708,.403,6.1544;-5.0198,-.1484,7.8073;-3.7533,1.6049,7.6737;-3.4174,2.6323,7.0864;-3.5578,1.5034,8.773;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723908129753</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">0.001255397626 0.000156632057 0.029267801918 0.008516235258</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">-0.006123769 0.000102560 0.000153998 0.000190686 0.000277896 0.000314459 0.000446132 0.001092958 0.001215473 0.001286899 0.001605481 0.001879662 0.002669148 0.002861690 0.003099526 0.003287981 0.004405103 0.004851839 0.006872544 0.007600961 0.009134832 0.010282569 0.013291564 0.015852357 0.018620276 0.019620377 0.020535433 0.022369310 0.025735976 0.026879034 0.028881936 0.030568243 0.031988187 0.032142364 0.034637461 0.041060267 0.041169996 0.043084363 0.045266883 0.049181705 0.050132679 0.050648111 0.050751584 0.051024367 0.053219392 0.053547071 0.058271194 0.059866570 0.062690694 0.064550095 0.070260069 0.072016534 0.074356738 0.075328292 0.076629390 0.077634362 0.078808094 0.080236712 0.081288130 0.085781327 0.092265201 0.101774092 0.103393609 0.107242112 0.109390070 0.111822853 0.113410365 0.114608901 0.118285489 0.131568830 0.134073747 0.136279174 0.138201645 0.144399277 0.150497540 0.155704507 0.160044635 0.161122309 0.165541995 0.169174966 0.171987682 0.181535795 0.194701640 0.204086918 0.210335047 0.215227113 0.216396472 0.241172927 0.249468139 0.261176877 0.284366352 0.306106445 0.349258339 0.369043898 0.414659694 0.458925657 0.511337998 0.528092364 0.564630739 0.588079267 0.606339597 0.632829832 0.689911627 0.728393823 0.742173256 0.746291686 0.758843245 0.765829990 0.770297926 0.774187280 0.776404608 0.786194971 0.788106420 0.804391328 0.810502449 0.811732514 0.815235934 0.831744591 0.844170639 0.856464659 0.862931739 0.872123525 0.879963639 0.899412460 0.899751919 0.905733130 0.917275180 0.921150757 0.922953607 0.969098948 1.364391148 1.453478463</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47503942" y3="-0.62888821" z3="2.53287543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.09350884" y3="-1.17205805" z3="1.79401774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05201716" y3="-1.36866375" z3="3.23233515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64649944" y3="-0.13861028" z3="1.98496306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30699753" y3="0.38155998" z3="3.31864017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03463999" y3="-0.17819579" z3="3.9277446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88435025" y3="1.01803432" z3="2.61820172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48656142" y3="1.30275658" z3="4.22892481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16558855" y3="1.94134629" z3="4.82035526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89320388" y3="1.9879399" z3="3.58870814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51535148" y3="0.62474633" z3="5.21064938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99141948" y3="1.42153846" z3="5.76530199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74709238" y3="0.05959217" z3="4.64676633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1715525" y3="-0.35465859" z3="6.19173916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52494183" y3="-1.06617175" z3="8.58065845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22856133" y3="-1.75771289" z3="8.0821034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.07473045" y3="-0.60114174" z3="9.42921584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3687033" y3="-1.89076251" z3="9.1722471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7701522" y3="-2.61070939" z3="9.91607075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68650403" y3="-1.21765654" z3="9.73111685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56087609" y3="-2.65155847" z3="8.12274015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12278335" y3="-1.92115554" z3="7.41844445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.24589884" y3="-3.26857576" z3="7.51197611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54747218" y3="-3.5238137" z3="8.71103403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1058435" y3="-4.26799949" z3="9.40264144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21717894" y3="-2.895271" z3="9.33018549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37298384" y3="-4.24805149" z3="7.64913726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.85431173" y3="-3.5259285" z3="6.96518009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.16737836" y3="-4.87169626" z3="8.09874971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.7330073" y3="-4.90500898" z3="7.03274809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76543759" y3="-1.34844084" z3="5.71516246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11733144" y3="-0.03328686" z3="7.56798885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.38113835" y3="0.71570592" z3="7.88545427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.4036922" y3="0.76991061" z3="6.63262708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.21083778" y3="0.43979328" z3="5.59549905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.32842977" y3="1.37674775" z3="6.63016894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59525234" y3="-0.13738212" z3="7.2349514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.21331362" y3="1.55323468" z3="7.18054077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.04718567" y3="2.46254633" z3="6.5759477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.44129583" y3="1.90215504" z3="8.20754768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91378957" y3="0.742902" z3="7.18758788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.70118563" y3="0.37452306" z3="6.16847497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02123481" y3="-0.15029427" z3="7.82832246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74932539" y3="1.5980953" z3="7.67425983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.42071875" y3="2.62618483" z3="7.08262154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55500217" y3="1.50483614" z3="8.7752612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.475,-.6289,2.5329;-3.0935,-1.1721,1.794;-2.052,-1.3687,3.2323;-1.6465,-.1386,1.985;-3.307,.3816,3.3186;-4.0346,-.1782,3.9277;-3.8844,1.018,2.6182;-2.4866,1.3028,4.2289;-3.1656,1.9413,4.8204;-1.8932,1.9879,3.5887;-1.5154,.6247,5.2106;-.9914,1.4215,5.7653;-.7471,.0596,4.6468;-2.1716,-.3547,6.1917;-2.5249,-1.0662,8.5807;-3.2286,-1.7577,8.0821;-3.0747,-.6011,9.4292;-1.3687,-1.8908,9.1722;-1.7702,-2.6107,9.9161;-.6865,-1.2177,9.7311;-.5609,-2.6516,8.1227;-.1228,-1.9212,7.4184;-1.2459,-3.2686,7.512;.5475,-3.5238,8.711;.1058,-4.268,9.4026;1.2172,-2.8953,9.3302;1.373,-4.2481,7.6491;1.8543,-3.5259,6.9652;2.1674,-4.8717,8.0987;.733,-4.905,7.0327;-2.7654,-1.3484,5.7152;-2.1173,-.0333,7.568;-1.3811,.7157,7.8855;-7.4037,.7699,6.6326;-7.2108,.4398,5.5955;-8.3284,1.3767,6.6302;-7.5953,-.1374,7.235;-6.2133,1.5532,7.1805;-6.0472,2.4625,6.5759;-6.4413,1.9022,8.2075;-4.9138,.7429,7.1876;-4.7012,.3745,6.1685;-5.0212,-.1503,7.8283;-3.7493,1.5981,7.6743;-3.4207,2.6262,7.0826;-3.555,1.5048,8.7753;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723926665308</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">0.000556665184 0.000109889822 0.024796914430 0.008513700565</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">-0.006080584 0.000083553 0.000139796 0.000186812 0.000284743 0.000342742 0.000447151 0.001108761 0.001215534 0.001286898 0.001606924 0.001894147 0.002669002 0.002861849 0.003099909 0.003289671 0.004405009 0.004851841 0.006871756 0.007603188 0.009128311 0.010283631 0.013291504 0.015852591 0.018620161 0.019620118 0.020535828 0.022369640 0.025735928 0.026879037 0.028881040 0.030567668 0.031988213 0.032142372 0.034637984 0.041059955 0.041170068 0.043084345 0.045264901 0.049181161 0.050132373 0.050648418 0.050751746 0.051024267 0.053219372 0.053546607 0.058271186 0.059866542 0.062690486 0.064549675 0.070260073 0.072014096 0.074357995 0.075325631 0.076629128 0.077633781 0.078807947 0.080236305 0.081287330 0.085780992 0.092265233 0.101774055 0.103393344 0.107242527 0.109390057 0.111822675 0.113410367 0.114608885 0.118285194 0.131568959 0.134073780 0.136278963 0.138201639 0.144398855 0.150496604 0.155704005 0.160044184 0.161122587 0.165542124 0.169175327 0.171987716 0.181535627 0.194701685 0.204085875 0.210333495 0.215227355 0.216395687 0.241171765 0.249467637 0.261176974 0.284367538 0.306106678 0.349259045 0.369044052 0.414659639 0.458925718 0.511338180 0.528092914 0.564630766 0.588079320 0.606339718 0.632829947 0.689912275 0.728393438 0.742173177 0.746291698 0.758843177 0.765830014 0.770297873 0.774187081 0.776404874 0.786195022 0.788106414 0.804391352 0.810506043 0.811734324 0.815235981 0.831744640 0.844171248 0.856465194 0.862932133 0.872123604 0.879970916 0.899412218 0.899752146 0.905733229 0.917275147 0.921152766 0.922953689 0.969102541 1.364391882 1.453478708</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47806607" y3="-0.62519457" z3="2.53875266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.09687459" y3="-1.16978383" z3="1.80125038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05225115" y3="-1.36388136" z3="3.23764494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65154366" y3="-0.13355983" z3="1.98910396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31048412" y3="0.38392045" z3="3.32560136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03644591" y3="-0.17679759" z3="3.93578519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89016081" y3="1.01904014" z3="2.62589843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49075676" y3="1.30724216" z3="4.23427361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17040063" y3="1.94315614" z3="4.82778252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90094223" y3="1.99444316" z3="3.59298863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51523013" y3="0.63233291" z3="5.21389981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99204083" y3="1.43080824" z3="5.76667535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74706806" y3="0.06842407" z3="4.64872937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16724816" y3="-0.34742021" z3="6.19716908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5192654" y3="-1.05562515" z3="8.58750918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.2256053" y3="-1.74684534" z3="8.09229472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.06491517" y3="-0.58977674" z3="9.43818355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36138171" y3="-1.88147758" z3="9.17406481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76040548" y3="-2.59824638" z3="9.92229443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67385672" y3="-1.20875755" z3="9.7269417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56240764" y3="-2.64803983" z3="8.12189487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12370349" y3="-1.92141385" z3="7.4140839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.25358631" y3="-3.26246631" z3="7.51549783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54392582" y3="-3.52539954" z3="8.70637567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10160199" y3="-4.26391908" z3="9.40361845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22196713" y3="-2.89916757" z3="9.31886248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35729882" y3="-4.25953046" z3="7.64179675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83903365" y3="-3.54357302" z3="6.95164662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.15032322" y3="-4.88696216" z3="8.08853047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.70851427" y3="-4.91445862" z3="7.03237622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.75775394" y3="-1.34390585" z3="5.72303431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11577887" y3="-0.02229111" z3="7.57335488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37913743" y3="0.7269656" z3="7.88927672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39539255" y3="0.75556276" z3="6.6201948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.19525907" y3="0.41504149" z3="5.58802294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.32081801" y3="1.36134025" z3="6.60537202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59045037" y3="-0.14576514" z3="7.23025673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20892531" y3="1.54538007" z3="7.1678745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.03953677" y3="2.44903693" z3="6.5560444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.44363391" y3="1.90378686" z3="8.18981641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90911152" y3="0.73615114" z3="7.19015674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.69019905" y3="0.35879907" z3="6.176088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02108186" y3="-0.15124969" z3="7.83750282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74636423" y3="1.59446703" z3="7.67661161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.42166238" y3="2.62389085" z3="7.08406599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55688811" y3="1.50617524" z3="8.77868843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4781,-.6252,2.5388;-3.0969,-1.1698,1.8013;-2.0523,-1.3639,3.2376;-1.6515,-.1336,1.9891;-3.3105,.3839,3.3256;-4.0364,-.1768,3.9358;-3.8902,1.019,2.6259;-2.4908,1.3072,4.2343;-3.1704,1.9432,4.8278;-1.9009,1.9944,3.593;-1.5152,.6323,5.2139;-.992,1.4308,5.7667;-.7471,.0684,4.6487;-2.1672,-.3474,6.1972;-2.5193,-1.0556,8.5875;-3.2256,-1.7468,8.0923;-3.0649,-.5898,9.4382;-1.3614,-1.8815,9.1741;-1.7604,-2.5982,9.9223;-.6739,-1.2088,9.7269;-.5624,-2.648,8.1219;-.1237,-1.9214,7.4141;-1.2536,-3.2625,7.5155;.5439,-3.5254,8.7064;.1016,-4.2639,9.4036;1.222,-2.8992,9.3189;1.3573,-4.2595,7.6418;1.839,-3.5436,6.9516;2.1503,-4.887,8.0885;.7085,-4.9145,7.0324;-2.7578,-1.3439,5.723;-2.1158,-.0223,7.5734;-1.3791,.727,7.8893;-7.3954,.7556,6.6202;-7.1953,.415,5.588;-8.3208,1.3613,6.6054;-7.5905,-.1458,7.2303;-6.2089,1.5454,7.1679;-6.0395,2.449,6.556;-6.4436,1.9038,8.1898;-4.9091,.7362,7.1902;-4.6902,.3588,6.1761;-5.0211,-.1512,7.8375;-3.7464,1.5945,7.6766;-3.4217,2.6239,7.0841;-3.5569,1.5062,8.7787;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723940225594</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">0.000386674217 0.000085769557 0.029014763112 0.008516533567</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">-0.006079052 0.000053983 0.000135045 0.000195660 0.000282693 0.000357293 0.000446997 0.001110830 0.001218150 0.001287897 0.001607420 0.001921800 0.002671319 0.002862173 0.003100937 0.003290951 0.004405004 0.004852935 0.006872684 0.007603102 0.009129145 0.010285388 0.013291682 0.015852375 0.018621196 0.019620240 0.020535417 0.022369590 0.025735981 0.026879037 0.028881008 0.030567713 0.031988816 0.032142617 0.034638062 0.041061437 0.041170546 0.043084340 0.045264878 0.049180941 0.050132567 0.050649813 0.050750718 0.051024150 0.053219402 0.053546527 0.058271680 0.059866638 0.062690087 0.064549395 0.070260272 0.072014101 0.074359368 0.075325612 0.076629129 0.077633273 0.078807894 0.080237175 0.081287480 0.085780959 0.092265381 0.101774033 0.103393237 0.107243239 0.109390117 0.111822546 0.113410339 0.114608857 0.118285185 0.131568933 0.134073835 0.136278976 0.138201670 0.144398265 0.150496409 0.155703809 0.160043696 0.161122341 0.165542169 0.169175159 0.171987754 0.181535936 0.194701624 0.204084045 0.210334042 0.215228874 0.216396777 0.241167881 0.249464619 0.261179843 0.284367690 0.306108513 0.349260062 0.369051049 0.414659554 0.458926156 0.511338557 0.528094807 0.564630791 0.588079344 0.606340364 0.632829974 0.689912283 0.728394596 0.742173083 0.746291733 0.758843154 0.765830006 0.770298187 0.774190642 0.776406011 0.786195341 0.788106495 0.804391347 0.810505691 0.811734139 0.815235961 0.831744886 0.844171689 0.856465348 0.862932272 0.872123720 0.879974006 0.899411798 0.899752521 0.905733588 0.917275157 0.921153331 0.922953387 0.969107610 1.364392432 1.453486552</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47835554" y3="-0.62228052" z3="2.54365119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.09739821" y3="-1.1683692" z3="1.8074314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04953006" y3="-1.36001325" z3="3.24179566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65382953" y3="-0.12898036" z3="1.99234706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31138866" y3="0.38547441" z3="3.33168439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03589643" y3="-0.17615935" z3="3.94288519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89319019" y3="1.01952645" z3="2.63271735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4920578" y3="1.31057517" z3="4.23888471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17205386" y3="1.94540619" z3="4.83314458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90405833" y3="1.99836944" z3="3.59655719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51405148" y3="0.63781284" z3="5.21770029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.9914656" y3="1.43757665" z3="5.76920584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74573462" y3="0.0745226" z3="4.65212212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16345442" y3="-0.34207447" z3="6.20239505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5146522" y3="-1.04753457" z3="8.59381041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22373605" y3="-1.73809024" z3="8.101692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.05607999" y3="-0.58106271" z3="9.4466893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35522507" y3="-1.87479569" z3="9.17514153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75179473" y3="-2.58968083" z3="9.92643259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66337855" y3="-1.20287093" z3="9.72342731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56382974" y3="-2.64481893" z3="8.11989139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12508124" y3="-1.92048765" z3="7.40984151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.26006703" y3="-3.25648892" z3="7.51668948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54121175" y3="-3.52664099" z3="8.70003692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09892584" y3="-4.26158319" z3="9.40097925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22574284" y3="-2.90290731" z3="9.30768104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34472211" y3="-4.26695099" z3="7.63245704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.82603397" y3="-3.55494155" z3="6.93804592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.13703924" y3="-4.89752328" z3="8.07598172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.68913976" y3="-4.91973081" z3="7.02817763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.75114193" y3="-1.3410094" z3="5.72995688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11505242" y3="-0.01368707" z3="7.57838721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37897971" y3="0.73659136" z3="7.89320354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.39025383" y3="0.74538738" z3="6.60945495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1822132" y3="0.38742166" z3="5.58415516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.31360545" y3="1.35394669" z3="6.57674522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59321462" y3="-0.14561035" z3="7.23272472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20636389" y3="1.54048716" z3="7.15465953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.02940559" y3="2.43395868" z3="6.52940394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.44834805" y3="1.91628673" z3="8.16932389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90916361" y3="0.72771486" z3="7.20007842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.6862763" y3="0.32978431" z3="6.1936846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02713091" y3="-0.14802021" z3="7.86394966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74629338" y3="1.59136272" z3="7.67907373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.42732296" y3="2.62018798" z3="7.0811542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55570915" y3="1.51037571" z3="8.78243553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4784,-.6223,2.5437;-3.0974,-1.1684,1.8074;-2.0495,-1.36,3.2418;-1.6538,-.129,1.9923;-3.3114,.3855,3.3317;-4.0359,-.1762,3.9429;-3.8932,1.0195,2.6327;-2.4921,1.3106,4.2389;-3.1721,1.9454,4.8331;-1.9041,1.9984,3.5966;-1.5141,.6378,5.2177;-.9915,1.4376,5.7692;-.7457,.0745,4.6521;-2.1635,-.3421,6.2024;-2.5147,-1.0475,8.5938;-3.2237,-1.7381,8.1017;-3.0561,-.5811,9.4467;-1.3552,-1.8748,9.1751;-1.7518,-2.5897,9.9264;-.6634,-1.2029,9.7234;-.5638,-2.6448,8.1199;-.1251,-1.9205,7.4098;-1.2601,-3.2565,7.5167;.5412,-3.5266,8.7;.0989,-4.2616,9.401;1.2257,-2.9029,9.3077;1.3447,-4.267,7.6325;1.826,-3.5549,6.938;2.137,-4.8975,8.076;.6891,-4.9197,7.0282;-2.7511,-1.341,5.73;-2.1151,-.0137,7.5784;-1.379,.7366,7.8932;-7.3903,.7454,6.6095;-7.1822,.3874,5.5842;-8.3136,1.3539,6.5767;-7.5932,-.1456,7.2327;-6.2064,1.5405,7.1547;-6.0294,2.434,6.5294;-6.4483,1.9163,8.1693;-4.9092,.7277,7.2001;-4.6863,.3298,6.1937;-5.0271,-.148,7.8639;-3.7463,1.5914,7.6791;-3.4273,2.6202,7.0812;-3.5557,1.5104,8.7824;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723948927018</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">0.001400167891 0.000216761355 0.026837402951 0.008517875007</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">-0.006090269 -0.000051055 0.000132039 0.000196822 0.000274669 0.000433149 0.000533300 0.001111070 0.001222772 0.001288927 0.001608587 0.001926685 0.002673569 0.002862471 0.003106688 0.003296682 0.004405664 0.004852778 0.006872951 0.007603670 0.009130411 0.010286315 0.013291863 0.015852256 0.018622408 0.019620548 0.020535696 0.022369495 0.025737387 0.026879057 0.028881219 0.030568936 0.031989725 0.032144292 0.034638503 0.041063132 0.041171494 0.043084413 0.045264835 0.049180899 0.050132430 0.050650674 0.050749848 0.051023982 0.053219372 0.053546568 0.058271580 0.059866607 0.062689478 0.064552655 0.070260272 0.072014016 0.074362362 0.075326163 0.076629443 0.077632737 0.078807890 0.080237669 0.081293921 0.085782640 0.092265378 0.101773970 0.103393413 0.107246347 0.109390240 0.111822760 0.113410284 0.114608843 0.118285113 0.131568927 0.134073956 0.136280193 0.138201880 0.144399361 0.150496242 0.155703791 0.160046201 0.161122614 0.165543790 0.169178228 0.171987798 0.181535555 0.194702180 0.204106762 0.210332938 0.215228810 0.216401192 0.241177879 0.249585724 0.261180951 0.284367930 0.306109157 0.349260019 0.369049748 0.414659766 0.458926164 0.511338844 0.528099452 0.564630810 0.588079379 0.606348374 0.632829934 0.689912300 0.728398032 0.742172976 0.746291759 0.758843124 0.765830001 0.770298166 0.774190125 0.776405915 0.786200151 0.788106705 0.804391385 0.810528909 0.811751184 0.815238673 0.831744910 0.844171700 0.856467997 0.862932841 0.872123726 0.880032619 0.899411552 0.899753844 0.905733801 0.917275147 0.921155069 0.922953348 0.969107998 1.364392845 1.453488909</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48064266" y3="-0.62084239" z3="2.55026105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.10119445" y3="-1.1685344" z3="1.81649579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.050162" y3="-1.35716755" z3="3.24887823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65738961" y3="-0.12846375" z3="1.9961679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31219389" y3="0.38839163" z3="3.33805649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03591618" y3="-0.17204931" z3="3.95131032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89516025" y3="1.02128014" z3="2.63901068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49127712" y3="1.315123" z3="4.24218267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17016837" y3="1.95129017" z3="4.83624045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90403617" y3="2.00135776" z3="3.59748249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51180156" y3="0.64417772" z3="5.22080189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98848526" y3="1.44500381" z3="5.77013708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.7442205" y3="0.08000496" z3="4.65508014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15925163" y3="-0.33427749" z3="6.20819267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50697337" y3="-1.03544792" z3="8.60173828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.21987297" y3="-1.72539798" z3="8.11425239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04296187" y3="-0.56698013" z3="9.45690092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34614303" y3="-1.86454687" z3="9.17750595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74006326" y3="-2.57523111" z3="9.93429331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64781632" y3="-1.19308334" z3="9.71834602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56544372" y3="-2.64186058" z3="8.11924155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12689569" y3="-1.92213089" z3="7.40424237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.26901676" y3="-3.25128881" z3="7.52207597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5381107" y3="-3.52859833" z3="8.69476874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09601044" y3="-4.25714349" z3="9.4027089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23202741" y3="-2.90681497" z3="9.29408353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32770748" y3="-4.27992888" z3="7.62404562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.80851504" y3="-3.57477521" z3="6.92208871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.11914767" y3="-4.91409333" z3="8.06406022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.66230236" y3="-4.93102949" z3="7.02835817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74571747" y3="-1.3351955" z3="5.73855436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11131353" y3="-0.00261707" z3="7.58356777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37687195" y3="0.75011747" z3="7.89637627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38451537" y3="0.72986569" z3="6.5961785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.16924816" y3="0.37465646" z3="5.57322025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.31052168" y3="1.33272381" z3="6.5592799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58731065" y3="-0.16198123" z3="7.216055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2068461" y3="1.53005565" z3="7.14767393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.02864412" y3="2.42269169" z3="6.52382824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45673696" y3="1.90518597" z3="8.15896695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.9071072" y3="0.72367648" z3="7.20186765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67918789" y3="0.32284505" z3="6.19973756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02581924" y3="-0.14883497" z3="7.86720451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74783189" y3="1.5926671" z3="7.68070919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43349053" y3="2.62240461" z3="7.08165837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55954055" y3="1.51525204" z3="8.78400128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4806,-.6208,2.5503;-3.1012,-1.1685,1.8165;-2.0502,-1.3572,3.2489;-1.6574,-.1285,1.9962;-3.3122,.3884,3.3381;-4.0359,-.172,3.9513;-3.8952,1.0213,2.639;-2.4913,1.3151,4.2422;-3.1702,1.9513,4.8362;-1.904,2.0014,3.5975;-1.5118,.6442,5.2208;-.9885,1.445,5.7701;-.7442,.08,4.6551;-2.1593,-.3343,6.2082;-2.507,-1.0354,8.6017;-3.2199,-1.7254,8.1143;-3.043,-.567,9.4569;-1.3461,-1.8645,9.1775;-1.7401,-2.5752,9.9343;-.6478,-1.1931,9.7183;-.5654,-2.6419,8.1192;-.1269,-1.9221,7.4042;-1.269,-3.2513,7.5221;.5381,-3.5286,8.6948;.096,-4.2571,9.4027;1.232,-2.9068,9.2941;1.3277,-4.2799,7.624;1.8085,-3.5748,6.9221;2.1191,-4.9141,8.0641;.6623,-4.931,7.0284;-2.7457,-1.3352,5.7386;-2.1113,-.0026,7.5836;-1.3769,.7501,7.8964;-7.3845,.7299,6.5962;-7.1692,.3747,5.5732;-8.3105,1.3327,6.5593;-7.5873,-.162,7.2161;-6.2068,1.5301,7.1477;-6.0286,2.4227,6.5238;-6.4567,1.9052,8.159;-4.9071,.7237,7.2019;-4.6792,.3228,6.1997;-5.0258,-.1488,7.8672;-3.7478,1.5927,7.6807;-3.4335,2.6224,7.0817;-3.5595,1.5153,8.784;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723951592855</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">0.001749145680 0.000265737940 0.036045963769 0.008519062701</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">-0.006108019 -0.000292278 0.000131666 0.000200543 0.000275283 0.000442278 0.000921978 0.001124937 0.001225068 0.001288860 0.001615969 0.001928544 0.002673253 0.002864707 0.003115698 0.003296128 0.004416613 0.004852690 0.006874008 0.007608731 0.009130484 0.010288910 0.013291861 0.015851781 0.018625085 0.019621140 0.020534833 0.022369392 0.025744172 0.026879039 0.028881273 0.030569121 0.031990513 0.032146035 0.034638891 0.041064318 0.041171931 0.043084939 0.045265059 0.049180943 0.050132321 0.050654359 0.050748366 0.051024524 0.053219340 0.053546990 0.058271566 0.059866540 0.062688635 0.064581726 0.070260380 0.072017279 0.074361502 0.075331069 0.076630462 0.077634205 0.078808764 0.080238130 0.081317055 0.085786581 0.092265393 0.101773887 0.103393194 0.107247257 0.109390510 0.111824350 0.113410224 0.114608847 0.118285025 0.131568975 0.134074050 0.136282022 0.138202141 0.144404437 0.150496235 0.155704398 0.160051400 0.161122430 0.165545469 0.169196781 0.171988709 0.181535247 0.194702029 0.204232875 0.210350163 0.215229832 0.216420820 0.241172970 0.249982329 0.261182174 0.284369999 0.306109509 0.349260615 0.369066688 0.414660271 0.458926473 0.511343457 0.528133908 0.564630820 0.588079383 0.606376715 0.632829893 0.689912310 0.728398151 0.742173425 0.746291761 0.758845073 0.765830459 0.770298358 0.774201176 0.776405923 0.786206990 0.788107027 0.804392392 0.810584589 0.811794277 0.815242454 0.831744913 0.844173207 0.856471898 0.862933511 0.872123804 0.880329353 0.899411614 0.899760160 0.905736729 0.917275131 0.921155163 0.922955194 0.969111399 1.364398638 1.453488984</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48063635" y3="-0.61933811" z3="2.55564503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.10122565" y3="-1.16828221" z3="1.82286403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04839114" y3="-1.35465356" z3="3.25423781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65863495" y3="-0.12628075" z3="2.00038128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31260465" y3="0.38944345" z3="3.34343324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03587313" y3="-0.17103082" z3="3.95716781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89646494" y3="1.02142615" z3="2.64433745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49236329" y3="1.31759172" z3="4.24656823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17163373" y3="1.95294149" z3="4.84098102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90625083" y3="2.00414452" z3="3.60121751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51145818" y3="0.6488709" z3="5.22533993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.9895993" y3="1.45095815" z3="5.77398689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74317801" y3="0.08520424" z3="4.66014988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15738591" y3="-0.3294667" z3="6.21347691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50488411" y3="-1.02969684" z3="8.60723296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22033159" y3="-1.71847031" z3="8.12205491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03686218" y3="-0.5615457" z3="9.46479725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34254173" y3="-1.86061134" z3="9.17742835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73397499" y3="-2.5705164" z3="9.93603571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64078061" y3="-1.19040548" z3="9.71493417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56807653" y3="-2.63961437" z3="8.11625667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13070286" y3="-1.92128922" z3="7.39937241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.27521973" y3="-3.24729447" z3="7.52206909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53554465" y3="-3.52895805" z3="8.68754666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09499035" y3="-4.25534974" z3="9.39832012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23402305" y3="-2.90889915" z3="9.28272343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31738422" y3="-4.28366289" z3="7.61420716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79615609" y3="-3.58096965" z3="6.90876587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.10927504" y3="-4.9192604" z3="8.05118418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.64744712" y3="-4.93365356" z3="7.02304343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74116505" y3="-1.3321221" z3="5.74506377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11283924" y3="0.00481487" z3="7.58907857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37699204" y3="0.75619471" z3="7.90117607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37823991" y3="0.7197725" z3="6.58769828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15332022" y3="0.3386105" z3="5.57304099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.30242919" y3="1.32647672" z3="6.52652054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58911826" y3="-0.1583275" z3="7.22822298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20361725" y3="1.52860585" z3="7.13388799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.01963473" y3="2.41031175" z3="6.49326555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46024768" y3="1.92427897" z3="8.13785688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90651223" y3="0.71811707" z3="7.21198425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67327612" y3="0.29646366" z3="6.21715776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03205712" y3="-0.14279685" z3="7.89403584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74622198" y3="1.58997475" z3="7.68421341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43587377" y3="2.61894968" z3="7.0802705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55817019" y3="1.51980074" z3="8.78865548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4806,-.6193,2.5556;-3.1012,-1.1683,1.8229;-2.0484,-1.3547,3.2542;-1.6586,-.1263,2.0004;-3.3126,.3894,3.3434;-4.0359,-.171,3.9572;-3.8965,1.0214,2.6443;-2.4924,1.3176,4.2466;-3.1716,1.9529,4.841;-1.9063,2.0041,3.6012;-1.5115,.6489,5.2253;-.9896,1.451,5.774;-.7432,.0852,4.6601;-2.1574,-.3295,6.2135;-2.5049,-1.0297,8.6072;-3.2203,-1.7185,8.1221;-3.0369,-.5615,9.4648;-1.3425,-1.8606,9.1774;-1.734,-2.5705,9.936;-.6408,-1.1904,9.7149;-.5681,-2.6396,8.1163;-.1307,-1.9213,7.3994;-1.2752,-3.2473,7.5221;.5355,-3.529,8.6875;.095,-4.2553,9.3983;1.234,-2.9089,9.2827;1.3174,-4.2837,7.6142;1.7962,-3.581,6.9088;2.1093,-4.9193,8.0512;.6474,-4.9337,7.023;-2.7412,-1.3321,5.7451;-2.1128,.0048,7.5891;-1.377,.7562,7.9012;-7.3782,.7198,6.5877;-7.1533,.3386,5.573;-8.3024,1.3265,6.5265;-7.5891,-.1583,7.2282;-6.2036,1.5286,7.1339;-6.0196,2.4103,6.4933;-6.4602,1.9243,8.1379;-4.9065,.7181,7.212;-4.6733,.2965,6.2172;-5.0321,-.1428,7.894;-3.7462,1.59,7.6842;-3.4359,2.6189,7.0803;-3.5582,1.5198,8.7887;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723951294198</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">0.002463109013 0.000411382363 0.023977768886 0.008518201003</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">-0.006108878 -0.000381938 0.000132672 0.000200896 0.000282638 0.000443496 0.001026206 0.001197581 0.001247910 0.001295109 0.001619083 0.001928163 0.002684150 0.002950576 0.003128438 0.003315431 0.004453248 0.004854108 0.006875814 0.007634036 0.009146448 0.010296737 0.013292463 0.015851576 0.018628775 0.019620902 0.020534476 0.022369311 0.025751164 0.026879101 0.028882612 0.030569256 0.031990727 0.032146642 0.034638878 0.041065825 0.041172493 0.043085221 0.045265820 0.049180958 0.050132451 0.050653907 0.050747925 0.051025125 0.053219303 0.053546976 0.058271589 0.059866668 0.062687993 0.064640293 0.070261492 0.072025567 0.074361205 0.075341023 0.076632544 0.077639073 0.078810747 0.080240701 0.081361499 0.085790426 0.092265410 0.101773835 0.103393181 0.107247417 0.109390493 0.111832768 0.113410134 0.114609239 0.118285857 0.131568955 0.134074291 0.136282589 0.138202197 0.144425677 0.150497743 0.155706115 0.160056688 0.161122905 0.165547828 0.169228469 0.171990573 0.181535823 0.194701970 0.204446391 0.210467244 0.215230759 0.216420550 0.241180746 0.250785592 0.261183369 0.284370742 0.306112832 0.349273528 0.369201652 0.414667908 0.458926487 0.511351186 0.528231624 0.564630837 0.588079492 0.606485579 0.632829928 0.689912769 0.728398329 0.742173638 0.746291774 0.758845210 0.765831094 0.770299202 0.774259874 0.776408392 0.786210010 0.788107389 0.804393578 0.810684472 0.811903935 0.815261507 0.831744945 0.844174395 0.856479170 0.862934130 0.872123955 0.880723171 0.899412684 0.899768207 0.905741309 0.917275160 0.921156724 0.922956411 0.969126769 1.364419372 1.453490230</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.479191" y3="-0.62007484" z3="2.56384168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.09874544" y3="-1.17114116" z3="1.83179461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04651061" y3="-1.35355472" z3="3.26410861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6573805" y3="-0.12720949" z3="2.00809791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31265235" y3="0.38939689" z3="3.34915319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03593721" y3="-0.17041083" z3="3.96347863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89668305" y3="1.01944289" z3="2.64844158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49404639" y3="1.32029237" z3="4.25092882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17460273" y3="1.95457379" z3="4.84494402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90958175" y3="2.00736097" z3="3.60462689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51127089" y3="0.65496368" z3="5.2302384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.9904473" y3="1.45894944" z3="5.77721131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74216756" y3="0.09183609" z3="4.6655856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15471062" y3="-0.32277664" z3="6.22057263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4989089" y3="-1.01943398" z3="8.61640469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.21879874" y3="-1.70692419" z3="8.13578154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02508661" y3="-0.54893314" z3="9.47635169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33548909" y3="-1.85283957" z3="9.18039325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7242377" y3="-2.560191" z3="9.94289584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62782683" y3="-1.18376741" z3="9.71190572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57108714" y3="-2.63626933" z3="8.11483737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13551851" y3="-1.92063281" z3="7.39405677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.28491511" y3="-3.24161254" z3="7.52589753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53269104" y3="-3.5295411" z3="8.6795968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09390473" y3="-4.25197022" z3="9.39568937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23919873" y3="-2.91137495" z3="9.26772756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3019955" y3="-4.29094691" z3="7.60143736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77859652" y3="-3.59232645" z3="6.8903051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.09432953" y3="-4.92963934" z3="8.03326791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.62346935" y3="-4.93890571" z3="7.01732929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.73904384" y3="-1.32635181" z3="5.7542766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1095098" y3="0.01350172" z3="7.59558239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.375126" y3="0.76749134" z3="7.90603009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37230207" y3="0.70950936" z3="6.57367744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14601748" y3="0.33384038" z3="5.56161885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29570974" y3="1.31249538" z3="6.51355817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58498634" y3="-0.16868926" z3="7.20879237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20058011" y3="1.51955295" z3="7.12208022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00872925" y3="2.39441384" z3="6.47656766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46475684" y3="1.92364583" z3="8.11932497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90506231" y3="0.70982132" z3="7.21921105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.6670091" y3="0.27292548" z3="6.2328653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03531896" y3="-0.1406003" z3="7.91277927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74723987" y3="1.58945896" z3="7.68617565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44271666" y3="2.61747092" z3="7.07741117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55824981" y3="1.52563033" z3="8.79103539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4792,-.6201,2.5638;-3.0987,-1.1711,1.8318;-2.0465,-1.3536,3.2641;-1.6574,-.1272,2.0081;-3.3127,.3894,3.3492;-4.0359,-.1704,3.9635;-3.8967,1.0194,2.6484;-2.494,1.3203,4.2509;-3.1746,1.9546,4.8449;-1.9096,2.0074,3.6046;-1.5113,.655,5.2302;-.9904,1.4589,5.7772;-.7422,.0918,4.6656;-2.1547,-.3228,6.2206;-2.4989,-1.0194,8.6164;-3.2188,-1.7069,8.1358;-3.0251,-.5489,9.4764;-1.3355,-1.8528,9.1804;-1.7242,-2.5602,9.9429;-.6278,-1.1838,9.7119;-.5711,-2.6363,8.1148;-.1355,-1.9206,7.3941;-1.2849,-3.2416,7.5259;.5327,-3.5295,8.6796;.0939,-4.252,9.3957;1.2392,-2.9114,9.2677;1.302,-4.2909,7.6014;1.7786,-3.5923,6.8903;2.0943,-4.9296,8.0333;.6235,-4.9389,7.0173;-2.739,-1.3264,5.7543;-2.1095,.0135,7.5956;-1.3751,.7675,7.906;-7.3723,.7095,6.5737;-7.146,.3338,5.5616;-8.2957,1.3125,6.5136;-7.585,-.1687,7.2088;-6.2006,1.5196,7.1221;-6.0087,2.3944,6.4766;-6.4648,1.9236,8.1193;-4.9051,.7098,7.2192;-4.667,.2729,6.2329;-5.0353,-.1406,7.9128;-3.7472,1.5895,7.6862;-3.4427,2.6175,7.0774;-3.5582,1.5256,8.791;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723952709432</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">0.002079485440 0.000362052502 0.045240943240 0.008507511540</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">-0.006111228 -0.000681936 0.000133162 0.000201119 0.000281971 0.000444322 0.001026527 0.001201202 0.001251769 0.001313360 0.001619077 0.001933617 0.002698236 0.003097309 0.003229982 0.003678915 0.004563815 0.004858445 0.006880234 0.007686890 0.009247581 0.010318063 0.013303033 0.015856574 0.018640289 0.019620783 0.020536046 0.022369419 0.025751334 0.026879270 0.028887760 0.030570204 0.031991758 0.032148136 0.034639188 0.041067596 0.041173494 0.043085331 0.045266564 0.049180777 0.050132440 0.050656053 0.050751172 0.051025248 0.053219216 0.053546864 0.058271881 0.059866635 0.062687358 0.064642782 0.070261920 0.072031303 0.074365430 0.075345213 0.076632994 0.077637747 0.078811078 0.080241515 0.081387594 0.085792198 0.092265394 0.101773692 0.103393390 0.107251910 0.109390419 0.111853032 0.113410190 0.114610053 0.118286876 0.131568974 0.134079247 0.136287145 0.138202791 0.144468752 0.150497678 0.155705770 0.160078473 0.161126629 0.165547819 0.169259628 0.172004791 0.181548531 0.194707834 0.204450850 0.210719092 0.215236740 0.216448826 0.241193529 0.250959729 0.261205852 0.284371903 0.306137271 0.349334851 0.369685550 0.414682660 0.458926476 0.511378665 0.528733815 0.564630826 0.588079518 0.606514792 0.632830139 0.689912704 0.728399135 0.742173609 0.746291743 0.758845028 0.765831711 0.770304302 0.774493744 0.776422618 0.786253949 0.788107404 0.804394990 0.810699799 0.811921940 0.815262340 0.831744954 0.844175017 0.856516428 0.862934717 0.872123934 0.880771868 0.899411684 0.899770430 0.905741604 0.917275110 0.921164509 0.922957273 0.969129031 1.364434507 1.453500616</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47708006" y3="-0.6226015" z3="2.57188103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.09548666" y3="-1.17597936" z3="1.84059107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04418233" y3="-1.35403501" z3="3.27413899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65535329" y3="-0.13018984" z3="2.01563213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31217555" y3="0.38790627" z3="3.35421824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0356238" y3="-0.17099566" z3="3.96921548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89627254" y3="1.01568086" z3="2.65155607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49524796" y3="1.32184839" z3="4.25443547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17676785" y3="1.95615656" z3="4.84733686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91162495" y3="2.00851366" z3="3.60696892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51154977" y3="0.6600097" z3="5.23515282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99233793" y3="1.46584477" z3="5.78081592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74144618" y3="0.09705013" z3="4.67169499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15336528" y3="-0.31702257" z3="6.22699962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49490128" y3="-1.01193347" z3="8.62370985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.21808237" y3="-1.69840824" z3="8.14689106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01580563" y3="-0.54103775" z3="9.48636889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3296981" y3="-1.84731801" z3="9.18130299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7155178" y3="-2.55315766" z3="9.9466396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61758966" y3="-1.17949205" z3="9.70820766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57337881" y3="-2.63356273" z3="8.1121128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13938403" y3="-1.91970745" z3="7.38868079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.29219307" y3="-3.23660682" z3="7.52716814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53060555" y3="-3.53045681" z3="8.6708223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09394543" y3="-4.2502822" z3="9.39075755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24350621" y3="-2.91447332" z3="9.25332452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.28938469" y3="-4.29632683" z3="7.58849109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76344178" y3="-3.60063986" z3="6.87284733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.08233624" y3="-4.93737349" z3="8.01560993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.60445556" y3="-4.9425984" z3="7.01025206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.7348943" y3="-1.32266647" z3="5.76293156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11019206" y3="0.021912" z3="7.60175577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37541038" y3="0.77578765" z3="7.91074415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36598397" y3="0.69917938" z3="6.5628066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.11932745" y3="0.29446004" z3="5.56017185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28944818" y3="1.30623267" z3="6.46831722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59116548" y3="-0.16480775" z3="7.21825995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20059406" y3="1.51710503" z3="7.11582189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00520131" y3="2.38759826" z3="6.46599758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47324284" y3="1.92748499" z3="8.1078817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90521956" y3="0.70994231" z3="7.22550025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66283812" y3="0.2684514" z3="6.24416757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03954102" y3="-0.13601434" z3="7.92131135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74756368" y3="1.58971099" z3="7.69113708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44532178" y3="2.61817352" z3="7.08124437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56063518" y3="1.52909523" z3="8.79601518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4771,-.6226,2.5719;-3.0955,-1.176,1.8406;-2.0442,-1.354,3.2741;-1.6554,-.1302,2.0156;-3.3122,.3879,3.3542;-4.0356,-.171,3.9692;-3.8963,1.0157,2.6516;-2.4952,1.3218,4.2544;-3.1768,1.9562,4.8473;-1.9116,2.0085,3.607;-1.5115,.66,5.2352;-.9923,1.4658,5.7808;-.7414,.0971,4.6717;-2.1534,-.317,6.227;-2.4949,-1.0119,8.6237;-3.2181,-1.6984,8.1469;-3.0158,-.541,9.4864;-1.3297,-1.8473,9.1813;-1.7155,-2.5532,9.9466;-.6176,-1.1795,9.7082;-.5734,-2.6336,8.1121;-.1394,-1.9197,7.3887;-1.2922,-3.2366,7.5272;.5306,-3.5305,8.6708;.0939,-4.2503,9.3908;1.2435,-2.9145,9.2533;1.2894,-4.2963,7.5885;1.7634,-3.6006,6.8728;2.0823,-4.9374,8.0156;.6045,-4.9426,7.0103;-2.7349,-1.3227,5.7629;-2.1102,.0219,7.6018;-1.3754,.7758,7.9107;-7.366,.6992,6.5628;-7.1193,.2945,5.5602;-8.2894,1.3062,6.4683;-7.5912,-.1648,7.2183;-6.2006,1.5171,7.1158;-6.0052,2.3876,6.466;-6.4732,1.9275,8.1079;-4.9052,.7099,7.2255;-4.6628,.2685,6.2442;-5.0395,-.136,7.9213;-3.7476,1.5897,7.6911;-3.4453,2.6182,7.0812;-3.5606,1.5291,8.796;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723936027055</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">0.003842623933 0.000663694081 0.030702136047 0.008511162528</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">-0.006147707 -0.001381512 0.000137760 0.000204207 0.000281667 0.000444733 0.001037637 0.001208145 0.001259293 0.001314214 0.001624340 0.001944203 0.002705037 0.003109393 0.003271460 0.004340360 0.004846708 0.005201894 0.006905297 0.007733691 0.009464081 0.010344078 0.013351731 0.015884399 0.018679793 0.019620806 0.020533846 0.022372537 0.025756214 0.026879252 0.028896564 0.030570168 0.032004753 0.032177155 0.034640606 0.041068570 0.041175054 0.043085282 0.045266620 0.049180755 0.050132306 0.050686199 0.050772347 0.051025491 0.053219123 0.053546989 0.058271933 0.059866554 0.062686323 0.064641931 0.070262368 0.072031129 0.074365668 0.075346277 0.076632864 0.077644759 0.078811588 0.080242920 0.081418834 0.085793536 0.092265424 0.101773817 0.103393192 0.107258893 0.109390881 0.111923552 0.113410866 0.114612007 0.118289030 0.131568941 0.134099786 0.136310254 0.138203527 0.144611088 0.150497476 0.155710033 0.160206248 0.161137593 0.165550721 0.169301048 0.172034045 0.181561628 0.194720921 0.204468247 0.211186674 0.215240147 0.216669026 0.241211588 0.251070668 0.261284733 0.284371919 0.306219099 0.349465420 0.370833719 0.414733704 0.458927831 0.511425627 0.530039093 0.564630934 0.588079984 0.606578550 0.632830825 0.689912690 0.728450309 0.742173751 0.746293358 0.758846672 0.765832789 0.770327799 0.775156201 0.776532199 0.786459427 0.788107691 0.804395125 0.810733778 0.811962380 0.815266163 0.831744950 0.844175092 0.856664914 0.862934759 0.872123920 0.880770931 0.899410952 0.899770540 0.905741571 0.917275082 0.921174245 0.922958602 0.969130300 1.364435782 1.453508654</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47311198" y3="-0.62602825" z3="2.58119833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.08992516" y3="-1.18228909" z3="1.85073444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03939158" y3="-1.35494366" z3="3.28557216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65184571" y3="-0.1334611" z3="2.02442648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31062058" y3="0.38493727" z3="3.36033797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03412573" y3="-0.17343833" z3="3.975793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89507304" y3="1.01002665" z3="2.65558609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49643539" y3="1.32266903" z3="4.25902943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17966288" y3="1.95599696" z3="4.85096549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91432495" y3="2.00960684" z3="3.61049773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.5110644" y3="0.66571368" z3="5.24146898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99523142" y3="1.47426718" z3="5.78620268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.73871836" y3="0.10412923" z3="4.67975118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15038626" y3="-0.31148934" z3="6.23439845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49266032" y3="-1.00428591" z3="8.63129724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.21929522" y3="-1.68934813" z3="8.15774117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00823036" y3="-0.53364075" z3="9.49715096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32547311" y3="-1.84207808" z3="9.18125257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70815553" y3="-2.54767607" z3="9.94831291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.60916379" y3="-1.17588709" z3="9.70444334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57660018" y3="-2.62949276" z3="8.10766367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14345575" y3="-1.9165315" z3="7.38294862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.29996743" y3="-3.22930342" z3="7.52518954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52700106" y3="-3.53047438" z3="8.66055804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09160444" y3="-4.24875567" z3="9.38266461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24511145" y3="-2.91725065" z3="9.23928448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.27720631" y3="-4.29908408" z3="7.57448114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74918943" y3="-3.60524845" z3="6.8558163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.07054264" y3="-4.94233618" z3="7.99748085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.58712203" y3="-4.94348665" z3="7.00058991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.72761388" y3="-1.32010556" z3="5.77207061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11233022" y3="0.03129445" z3="7.60910008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37701762" y3="0.78497311" z3="7.91762343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36123105" y3="0.69113519" z3="6.55267714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.12112921" y3="0.29223218" z3="5.55402946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28114522" y3="1.29398766" z3="6.46455021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58604351" y3="-0.17163387" z3="7.20487013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19694378" y3="1.51337965" z3="7.10026941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.9953189" y3="2.37412652" z3="6.43679627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47629157" y3="1.9418149" z3="8.08474482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90462622" y3="0.70295686" z3="7.23439848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65716601" y3="0.23774926" z3="6.26135832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04609022" y3="-0.12961795" z3="7.94980841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74621474" y3="1.58742379" z3="7.6938279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44785675" y3="2.61490275" z3="7.07866892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56180815" y3="1.53501998" z3="8.80025687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4731,-.626,2.5812;-3.0899,-1.1823,1.8507;-2.0394,-1.3549,3.2856;-1.6518,-.1335,2.0244;-3.3106,.3849,3.3603;-4.0341,-.1734,3.9758;-3.8951,1.01,2.6556;-2.4964,1.3227,4.259;-3.1797,1.956,4.851;-1.9143,2.0096,3.6105;-1.5111,.6657,5.2415;-.9952,1.4743,5.7862;-.7387,.1041,4.6798;-2.1504,-.3115,6.2344;-2.4927,-1.0043,8.6313;-3.2193,-1.6893,8.1577;-3.0082,-.5336,9.4972;-1.3255,-1.8421,9.1813;-1.7082,-2.5477,9.9483;-.6092,-1.1759,9.7044;-.5766,-2.6295,8.1077;-.1435,-1.9165,7.3829;-1.3,-3.2293,7.5252;.527,-3.5305,8.6606;.0916,-4.2488,9.3827;1.2451,-2.9173,9.2393;1.2772,-4.2991,7.5745;1.7492,-3.6052,6.8558;2.0705,-4.9423,7.9975;.5871,-4.9435,7.0006;-2.7276,-1.3201,5.7721;-2.1123,.0313,7.6091;-1.377,.785,7.9176;-7.3612,.6911,6.5527;-7.1211,.2922,5.554;-8.2811,1.294,6.4646;-7.586,-.1716,7.2049;-6.1969,1.5134,7.1003;-5.9953,2.3741,6.4368;-6.4763,1.9418,8.0847;-4.9046,.703,7.2344;-4.6572,.2377,6.2614;-5.0461,-.1296,7.9498;-3.7462,1.5874,7.6938;-3.4479,2.6149,7.0787;-3.5618,1.535,8.8003;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723930002555</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">0.004166134682 0.000685874574 0.033093427009 0.008518113393</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">-0.006242723 -0.001193331 0.000140756 0.000205881 0.000286707 0.000444595 0.001092784 0.001215848 0.001267321 0.001315504 0.001635267 0.001961079 0.002704925 0.003108133 0.003298356 0.004443306 0.004857299 0.005880719 0.007010481 0.007768704 0.009582380 0.010366064 0.013431808 0.015924505 0.018793886 0.019620781 0.020558044 0.022380907 0.025796302 0.026879564 0.028897490 0.030571147 0.032018745 0.032239241 0.034642056 0.041069051 0.041178960 0.043085574 0.045267816 0.049180669 0.050132194 0.050711146 0.050866095 0.051028502 0.053219022 0.053546684 0.058271884 0.059866470 0.062685843 0.064664591 0.070262307 0.072032106 0.074366973 0.075346219 0.076636654 0.077706664 0.078811740 0.080242518 0.081441300 0.085796606 0.092265604 0.101774899 0.103394206 0.107258406 0.109391428 0.112043649 0.113413319 0.114615120 0.118293592 0.131568916 0.134123745 0.136331926 0.138203686 0.144781262 0.150499013 0.155729943 0.160446382 0.161184255 0.165566927 0.169318567 0.172069233 0.181577263 0.194736750 0.204748190 0.211511390 0.215242638 0.217007462 0.241267531 0.251059411 0.261346677 0.284372524 0.306296833 0.349558834 0.371987841 0.414796031 0.458928425 0.511480506 0.532067354 0.564632241 0.588081710 0.606589422 0.632831307 0.689913151 0.728575990 0.742174965 0.746296193 0.758851469 0.765834719 0.770355195 0.775804903 0.776995935 0.787078949 0.788110971 0.804395081 0.810733555 0.811961007 0.815266814 0.831744950 0.844175914 0.856886745 0.862935114 0.872123941 0.880931605 0.899410401 0.899774989 0.905744428 0.917275054 0.921193289 0.922962667 0.969131744 1.364472184 1.453508746</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46711732" y3="-0.63194234" z3="2.59294963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.08142864" y3="-1.19297473" z3="1.86400691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03134681" y3="-1.3567472" z3="3.30029589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64732111" y3="-0.13823195" z3="2.03506196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30876834" y3="0.37849448" z3="3.36822515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03025596" y3="-0.18058203" z3="3.98535353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89514429" y3="0.99923214" z3="2.66120075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49835514" y3="1.3218901" z3="4.26441556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18433592" y3="1.95359199" z3="4.85489667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91952335" y3="2.01007298" z3="3.61421654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.5100915" y3="0.67138492" z3="5.24821468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99838011" y3="1.48331423" z3="5.79196415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.734509" y3="0.11302473" z3="4.68770574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.14548094" y3="-0.3071672" z3="6.24242039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48694547" y3="-0.99630094" z3="8.6406647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.2182905" y3="-1.67940116" z3="8.17125314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99683841" y3="-0.52271483" z3="9.50841419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31972833" y3="-1.83769911" z3="9.1846404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70017478" y3="-2.54291004" z3="9.95319591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59874044" y3="-1.17358823" z3="9.7041954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57947877" y3="-2.62562594" z3="8.105382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14786693" y3="-1.91263053" z3="7.37986461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.30839751" y3="-3.22103846" z3="7.52515894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52397586" y3="-3.53179305" z3="8.64967805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09036506" y3="-4.24891808" z3="9.37406196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2491136" y3="-2.92223816" z3="9.22398036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.26261129" y3="-4.30237975" z3="7.55666049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73212067" y3="-3.60960723" z3="6.83534025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.05646444" y3="-4.94992951" z3="7.9724935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.56473102" y3="-4.94263018" z3="6.98700248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.72106286" y3="-1.31787864" z3="5.78090437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10644991" y3="0.03613134" z3="7.61584448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37710799" y3="0.79623275" z3="7.92411502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.35810284" y3="0.68480908" z3="6.5433289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.10274412" y3="0.26582188" z3="5.55061814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27927646" y3="1.28973782" z3="6.43145678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59092528" y3="-0.16886634" z3="7.20782641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19729501" y3="1.50960904" z3="7.09334115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.99039041" y3="2.3657334" z3="6.42853503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47960021" y3="1.94061889" z3="8.07283946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90576054" y3="0.70228985" z3="7.23543755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65536075" y3="0.2381385" z3="6.26709244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04849287" y3="-0.12716033" z3="7.94903371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.75198892" y3="1.59243775" z3="7.69520814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.455244" y3="2.61824836" z3="7.07831344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56502898" y3="1.54059797" z3="8.80107931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4671,-.6319,2.5929;-3.0814,-1.193,1.864;-2.0313,-1.3567,3.3003;-1.6473,-.1382,2.0351;-3.3088,.3785,3.3682;-4.0303,-.1806,3.9854;-3.8951,.9992,2.6612;-2.4984,1.3219,4.2644;-3.1843,1.9536,4.8549;-1.9195,2.0101,3.6142;-1.5101,.6714,5.2482;-.9984,1.4833,5.792;-.7345,.113,4.6877;-2.1455,-.3072,6.2424;-2.4869,-.9963,8.6407;-3.2183,-1.6794,8.1713;-2.9968,-.5227,9.5084;-1.3197,-1.8377,9.1846;-1.7002,-2.5429,9.9532;-.5987,-1.1736,9.7042;-.5795,-2.6256,8.1054;-.1479,-1.9126,7.3799;-1.3084,-3.221,7.5252;.524,-3.5318,8.6497;.0904,-4.2489,9.3741;1.2491,-2.9222,9.224;1.2626,-4.3024,7.5567;1.7321,-3.6096,6.8353;2.0565,-4.9499,7.9725;.5647,-4.9426,6.987;-2.7211,-1.3179,5.7809;-2.1064,.0361,7.6158;-1.3771,.7962,7.9241;-7.3581,.6848,6.5433;-7.1027,.2658,5.5506;-8.2793,1.2897,6.4315;-7.5909,-.1689,7.2078;-6.1973,1.5096,7.0933;-5.9904,2.3657,6.4285;-6.4796,1.9406,8.0728;-4.9058,.7023,7.2354;-4.6554,.2381,6.2671;-5.0485,-.1272,7.949;-3.752,1.5924,7.6952;-3.4552,2.6182,7.0783;-3.565,1.5406,8.8011;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723931984764</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">0.002868402752 0.000522538896 0.028230983981 0.008500273967</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">-0.006304126 -0.000646239 0.000136778 0.000202794 0.000285009 0.000447671 0.001121294 0.001239470 0.001275918 0.001315578 0.001638312 0.001959165 0.002709400 0.003115045 0.003327232 0.004459077 0.004862117 0.006033578 0.007118932 0.007804328 0.009568862 0.010381813 0.013446634 0.015953409 0.018910740 0.019625223 0.020645493 0.022395389 0.025836141 0.026879368 0.028897580 0.030582892 0.032024140 0.032261100 0.034641731 0.041070744 0.041182869 0.043085479 0.045277410 0.049180670 0.050132282 0.050719665 0.050924090 0.051040208 0.053218770 0.053546442 0.058271847 0.059866410 0.062685719 0.064732272 0.070266428 0.072051501 0.074398826 0.075352692 0.076643775 0.077770551 0.078812554 0.080242254 0.081466744 0.085806494 0.092265829 0.101776093 0.103398395 0.107268417 0.109391340 0.112152073 0.113413643 0.114617662 0.118295256 0.131568887 0.134137485 0.136338173 0.138204240 0.144832456 0.150511758 0.155760728 0.160623302 0.161215815 0.165579950 0.169318067 0.172080539 0.181575122 0.194737266 0.204996804 0.211618039 0.215242268 0.217208890 0.241274243 0.251071859 0.261370282 0.284376355 0.306316160 0.349592218 0.372516365 0.414835822 0.458931155 0.511501317 0.533307513 0.564632790 0.588082173 0.606590634 0.632831473 0.689913084 0.728682039 0.742175488 0.746298530 0.758852851 0.765836562 0.770367770 0.775983713 0.777743754 0.787742497 0.788123180 0.804397338 0.810733170 0.811967359 0.815276806 0.831746180 0.844179900 0.857021786 0.862942636 0.872123973 0.881083001 0.899422836 0.899776221 0.905745198 0.917275024 0.921199383 0.922966058 0.969206148 1.364634105 1.453510097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47131808" y3="-0.62787875" z3="2.58212514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.0874206" y3="-1.18527599" z3="1.85194261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03685553" y3="-1.35584949" z3="3.28699608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65063898" y3="-0.13457686" z3="2.02515637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31009225" y3="0.38233647" z3="3.36081003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03247368" y3="-0.17688661" z3="3.97675538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89541054" y3="1.00642911" z3="2.65589246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49683489" y3="1.32122263" z3="4.25913854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1808434" y3="1.95408993" z3="4.8506749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91564746" y3="2.00876985" z3="3.61040221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51088929" y3="0.66536504" z3="5.24164542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99592244" y3="1.47441972" z3="5.78654811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.73767927" y3="0.10500071" z3="4.67988012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.14944911" y3="-0.31268942" z3="6.23442448">
                           <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>
                        <atom elementType="H" id="a17" x3="-3.00753026" y3="-0.53309603" z3="9.49668935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32562145" y3="-1.84341809" z3="9.18262318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70900981" y3="-2.54948812" z3="9.94890849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.60963438" y3="-1.17752929" z3="9.70665226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57634937" y3="-2.62967506" z3="8.1085543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14328919" y3="-1.91573085" z3="7.38477264">
                           <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="a24" x3="0.52726657" y3="-3.53104465" z3="8.66045709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09187751" y3="-4.25031146" z3="9.38161216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24530452" y3="-2.91836375" z3="9.239991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.27746829" y3="-4.29796801" z3="7.57308107">
                           <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="a30" x3="0.58710578" y3="-4.9411716" z3="6.99800491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.72768427" y3="-1.32095625" z3="5.77136145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10876849" y3="0.02836148" z3="7.60858201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37667117" y3="0.78519558" z3="7.9175253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3630064" y3="0.69355392" z3="6.55441729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.11763508" y3="0.28880486" z3="5.55541964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28458017" y3="1.2980973" z3="6.45968776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58925763" y3="-0.16804875" z3="7.20972217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19871022" y3="1.51411765" z3="7.10401586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.99801574" y3="2.37730208" z3="6.44573053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47529749" y3="1.93592513" z3="8.09005624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90551322" y3="0.70600104" z3="7.23017081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65924259" y3="0.25114557" z3="6.25510401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0440476" y3="-0.13114502" z3="7.93694606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74957844" y3="1.59111198" z3="7.69272269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44963882" y3="2.61804469" z3="7.0791418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56278366" y3="1.53494858" z3="8.79826628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4713,-.6279,2.5821;-3.0874,-1.1853,1.8519;-2.0369,-1.3558,3.287;-1.6506,-.1346,2.0252;-3.3101,.3823,3.3608;-4.0325,-.1769,3.9768;-3.8954,1.0064,2.6559;-2.4968,1.3212,4.2591;-3.1808,1.9541,4.8507;-1.9156,2.0088,3.6104;-1.5109,.6654,5.2416;-.9959,1.4744,5.7865;-.7377,.105,4.6799;-2.1494,-.3127,6.2344;-2.4917,-1.005,8.6316;-3.2187,-1.6898,8.158;-3.0075,-.5331,9.4967;-1.3256,-1.8434,9.1826;-1.709,-2.5495,9.9489;-.6096,-1.1775,9.7067;-.5763,-2.6297,8.1086;-.1433,-1.9157,7.3848;-1.2995,-3.2289,7.5252;.5273,-3.531,8.6605;.0919,-4.2503,9.3816;1.2453,-2.9184,9.24;1.2775,-4.298,7.5731;1.7495,-3.6029,6.8556;2.0708,-4.9421,7.9949;.5871,-4.9412,6.998;-2.7277,-1.321,5.7714;-2.1088,.0284,7.6086;-1.3767,.7852,7.9175;-7.363,.6936,6.5544;-7.1176,.2888,5.5554;-8.2846,1.2981,6.4597;-7.5893,-.168,7.2097;-6.1987,1.5141,7.104;-5.998,2.3773,6.4457;-6.4753,1.9359,8.0901;-4.9055,.706,7.2302;-4.6592,.2511,6.2551;-5.044,-.1311,7.9369;-3.7496,1.5911,7.6927;-3.4496,2.618,7.0791;-3.5628,1.5349,8.7983;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723954430778</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">0.000646446915 0.000135123975 0.022416310931 0.008528387625</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">-0.006564080 -0.000428523 0.000093734 0.000172673 0.000255001 0.000448799 0.001104736 0.001233460 0.001296144 0.001345495 0.001643497 0.001942282 0.002706824 0.003112385 0.003331275 0.004402061 0.004860713 0.005443965 0.007032128 0.007758967 0.009418192 0.010375490 0.013399297 0.015957805 0.018970533 0.019632491 0.020779783 0.022415991 0.025875617 0.026880003 0.028898294 0.030600960 0.032028432 0.032280928 0.034639484 0.041072011 0.041189747 0.043085120 0.045293012 0.049181292 0.050132823 0.050723781 0.050960414 0.051060211 0.053219046 0.053546773 0.058271962 0.059866535 0.062686578 0.064919467 0.070271548 0.072077954 0.074432402 0.075363163 0.076653016 0.077858779 0.078813891 0.080244450 0.081508769 0.085832760 0.092266199 0.101778928 0.103404681 0.107276887 0.109391157 0.112261953 0.113412496 0.114620500 0.118294803 0.131568934 0.134170343 0.136350432 0.138205176 0.144854714 0.150534947 0.155810242 0.160843479 0.161329420 0.165604201 0.169312834 0.172093463 0.181566485 0.194737583 0.205408588 0.211737817 0.215245768 0.217439578 0.241364208 0.251280407 0.261397238 0.284379362 0.306329173 0.349633190 0.373090945 0.414874611 0.458934649 0.511523922 0.534610364 0.564633159 0.588082543 0.606634059 0.632832019 0.689913390 0.728775647 0.742176289 0.746301153 0.758855160 0.765839286 0.770375846 0.776053818 0.778500191 0.788091291 0.788677170 0.804401877 0.810752294 0.812038277 0.815312857 0.831747590 0.844183335 0.857151059 0.862952745 0.872124343 0.881389545 0.899476006 0.899777829 0.905745918 0.917275220 0.921205730 0.922974316 0.969360000 1.364866910 1.453541040</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45546799" y3="-0.64021814" z3="2.58320244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.06500429" y3="-1.20411675" z3="1.8524457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.01778316" y3="-1.36338935" z3="3.29114175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63659653" y3="-0.1423881" z3="2.02763834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30434365" y3="0.36586121" z3="3.35650247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02465661" y3="-0.1972391" z3="3.97124594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89155354" y3="0.98410344" z3="2.64789814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5006245" y3="1.31231177" z3="4.25559955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1902816" y3="1.94382095" z3="4.84212319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.92027428" y3="2.00108132" z3="3.607497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51576517" y3="0.66494832" z3="5.24474279">
                           <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="-0.73683129" y3="0.10714139" z3="4.68829984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15344624" y3="-0.31375223" z3="6.23737773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49549032" y3="-1.00748757" z3="8.63362455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22259224" y3="-1.69143653" z3="8.15896754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01078288" y3="-0.53735808" z3="9.50001426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32939238" y3="-1.84819401" z3="9.18291258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71481831" y3="-2.55908662" z3="9.94365851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61536006" y3="-1.18544247" z3="9.71360877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57587932" y3="-2.62781504" z3="8.10674574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14035994" y3="-1.90896404" z3="7.38940563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.29679385" y3="-3.22321486" z3="7.51671604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52676637" y3="-3.53294268" z3="8.65550976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0897141" y3="-4.26033472" z3="9.36716721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24116643" y3="-2.9252261" z3="9.24452311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.28333715" y3="-4.28736565" z3="7.5639301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75794462" y3="-3.58399966" z3="6.85665607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.0754485" y3="-4.93536159" z3="7.982511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.59677582" y3="-4.92480725" z3="6.97831602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.72812777" y3="-1.32392149" z3="5.77531631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11486259" y3="0.02888638" z3="7.61218292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.38041996" y3="0.78293561" z3="7.92073313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36908872" y3="0.70658789" z3="6.56255042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.12731724" y3="0.30498971" z3="5.56206638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28872374" y3="1.31428428" z3="6.47182274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59693059" y3="-0.15594174" z3="7.21615198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20177658" y3="1.52333335" z3="7.11292112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00610086" y3="2.39262889" z3="6.46081659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.4750314" y3="1.93749045" z3="8.10431413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90712914" y3="0.71444176" z3="7.22568414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.6629339" y3="0.27032304" z3="6.24390697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04364307" y3="-0.13105338" z3="7.92403905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74835277" y3="1.59226979" z3="7.69352477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44347371" y3="2.62010722" z3="7.08228109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56886232" y3="1.53549977" z3="8.79974289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4555,-.6402,2.5832;-3.065,-1.2041,1.8524;-2.0178,-1.3634,3.2911;-1.6366,-.1424,2.0276;-3.3043,.3659,3.3565;-4.0247,-.1972,3.9712;-3.8916,.9841,2.6479;-2.5006,1.3123,4.2556;-3.1903,1.9438,4.8421;-1.9203,2.0011,3.6075;-1.5158,.6649,5.2447;-1.0082,1.4785,5.7899;-.7368,.1071,4.6883;-2.1534,-.3138,6.2374;-2.4955,-1.0075,8.6336;-3.2226,-1.6914,8.159;-3.0108,-.5374,9.5;-1.3294,-1.8482,9.1829;-1.7148,-2.5591,9.9437;-.6154,-1.1854,9.7136;-.5759,-2.6278,8.1067;-.1404,-1.909,7.3894;-1.2968,-3.2232,7.5167;.5268,-3.5329,8.6555;.0897,-4.2603,9.3672;1.2412,-2.9252,9.2445;1.2833,-4.2874,7.5639;1.7579,-3.584,6.8567;2.0754,-4.9354,7.9825;.5968,-4.9248,6.9783;-2.7281,-1.3239,5.7753;-2.1149,.0289,7.6122;-1.3804,.7829,7.9207;-7.3691,.7066,6.5626;-7.1273,.305,5.5621;-8.2887,1.3143,6.4718;-7.5969,-.1559,7.2162;-6.2018,1.5233,7.1129;-6.0061,2.3926,6.4608;-6.475,1.9375,8.1043;-4.9071,.7144,7.2257;-4.6629,.2703,6.2439;-5.0436,-.1311,7.924;-3.7484,1.5923,7.6935;-3.4435,2.6201,7.0823;-3.5689,1.5355,8.7997;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723952571837</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">0.001422401281 0.000242482970 0.032379984452 0.008510530980</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">-0.006575272 -0.000104375 0.000070774 0.000242975 0.000290781 0.000448650 0.001140046 0.001233120 0.001296257 0.001345454 0.001646954 0.001952468 0.002708194 0.003113287 0.003334660 0.004408345 0.004860799 0.005470440 0.007032056 0.007767344 0.009496444 0.010375793 0.013399641 0.015958017 0.018986088 0.019637776 0.020818939 0.022420322 0.025877120 0.026881597 0.028905838 0.030614463 0.032028438 0.032281596 0.034641388 0.041072046 0.041193122 0.043085619 0.045298403 0.049182500 0.050134148 0.050724299 0.050964697 0.051061003 0.053218941 0.053553148 0.058271919 0.059866623 0.062693399 0.064954033 0.070272221 0.072084924 0.074459859 0.075369046 0.076654557 0.077867755 0.078814374 0.080246254 0.081514971 0.085844479 0.092267803 0.101779583 0.103408277 0.107295118 0.109391300 0.112278574 0.113418431 0.114620545 0.118294817 0.131568998 0.134171822 0.136350587 0.138205564 0.144857175 0.150541346 0.155816862 0.160844228 0.161347078 0.165609347 0.169317030 0.172093319 0.181566648 0.194740760 0.205443455 0.211749095 0.215248951 0.217440703 0.241375737 0.251294934 0.261397395 0.284385280 0.306329190 0.349636608 0.373091128 0.414875136 0.458934707 0.511524037 0.534675142 0.564633937 0.588085020 0.606685370 0.632834139 0.689915898 0.728843126 0.742176560 0.746301139 0.758856487 0.765840287 0.770376247 0.776053886 0.778528108 0.788092387 0.788827558 0.804402083 0.810755292 0.812055133 0.815317916 0.831747793 0.844217678 0.857155359 0.862955181 0.872124775 0.881414367 0.899479431 0.899782558 0.905759848 0.917277436 0.921216823 0.922977376 0.969423552 1.365114557 1.453546751</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.44787825" y3="-0.63872611" z3="2.57319949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.05456056" y3="-1.20057952" z3="1.83858058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.01455413" y3="-1.36352998" z3="3.28207313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62571238" y3="-0.14089473" z3="2.02238417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.2992817" y3="0.36676863" z3="3.34436736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02229574" y3="-0.19675999" z3="3.95551408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88259296" y3="0.9868256" z3="2.63414665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49842196" y3="1.31071559" z3="4.24853269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19058822" y3="1.94117161" z3="4.83308778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91557631" y3="2.00078345" z3="3.60399329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51745066" y3="0.66101044" z3="5.23980276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.0109679" y3="1.47324381" z3="5.78785724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.73656387" y3="0.10451356" z3="4.68470687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15795684" y3="-0.31953379" z3="6.22913134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50041988" y3="-1.01761997" z3="8.62427921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.223757" y3="-1.70270152" z3="8.14559848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02187857" y3="-0.54730284" z3="9.48707702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33604879" y3="-1.85449443" z3="9.18077712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72272642" y3="-2.56651622" z3="9.9400015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62704317" y3="-1.1885327" z3="9.71428027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57472769" y3="-2.63044821" z3="8.1076301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13912126" y3="-1.90944938" z3="7.39223886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.29051483" y3="-3.22890986" z3="7.5142958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52822901" y3="-3.53031708" z3="8.66261708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08914462" y3="-4.2588892" z3="9.37250966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23653231" y3="-2.91868864" z3="9.25545631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.29467994" y3="-4.28247285" z3="7.57583626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77187523" y3="-3.57766178" z3="6.87093201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.08614341" y3="-4.92698396" z3="8.00014546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.6138921" y3="-4.9231084" z3="6.98619852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74007688" y3="-1.32461623" z3="5.76222676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11180307" y3="0.01519515" z3="7.60358356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.38095864" y3="0.77277415" z3="7.91463509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37795192" y3="0.71736868" z3="6.58267341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14516291" y3="0.32105582" z3="5.57679787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29833505" y3="1.32635873" z3="6.50420272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59956599" y3="-0.15013196" z3="7.23213103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20448961" y3="1.52809814" z3="7.12642778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.01010846" y3="2.3990357" z3="6.47499498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46604931" y3="1.93832997" z3="8.1217635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91126799" y3="0.71488661" z3="7.22623183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67550183" y3="0.27449778" z3="6.24109791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04220089" y3="-0.13310131" z3="7.92300617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.75295192" y3="1.59589139" z3="7.68952866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44603072" y3="2.61999378" z3="7.07662626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.56137118" y3="1.53390828" z3="8.79470963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4479,-.6387,2.5732;-3.0546,-1.2006,1.8386;-2.0146,-1.3635,3.2821;-1.6257,-.1409,2.0224;-3.2993,.3668,3.3444;-4.0223,-.1968,3.9555;-3.8826,.9868,2.6341;-2.4984,1.3107,4.2485;-3.1906,1.9412,4.8331;-1.9156,2.0008,3.604;-1.5175,.661,5.2398;-1.011,1.4732,5.7879;-.7366,.1045,4.6847;-2.158,-.3195,6.2291;-2.5004,-1.0176,8.6243;-3.2238,-1.7027,8.1456;-3.0219,-.5473,9.4871;-1.336,-1.8545,9.1808;-1.7227,-2.5665,9.94;-.627,-1.1885,9.7143;-.5747,-2.6304,8.1076;-.1391,-1.9094,7.3922;-1.2905,-3.2289,7.5143;.5282,-3.5303,8.6626;.0891,-4.2589,9.3725;1.2365,-2.9187,9.2555;1.2947,-4.2825,7.5758;1.7719,-3.5777,6.8709;2.0861,-4.927,8.0001;.6139,-4.9231,6.9862;-2.7401,-1.3246,5.7622;-2.1118,.0152,7.6036;-1.381,.7728,7.9146;-7.378,.7174,6.5827;-7.1452,.3211,5.5768;-8.2983,1.3264,6.5042;-7.5996,-.1501,7.2321;-6.2045,1.5281,7.1264;-6.0101,2.399,6.475;-6.466,1.9383,8.1218;-4.9113,.7149,7.2262;-4.6755,.2745,6.2411;-5.0422,-.1331,7.923;-3.753,1.5959,7.6895;-3.446,2.62,7.0766;-3.5614,1.5339,8.7947;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723954633109</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">0.001442194143 0.000296557606 0.029609009533 0.008507268948</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">-0.006578717 -0.000251076 0.000081433 0.000261634 0.000273331 0.000451253 0.001131248 0.001237665 0.001301428 0.001377230 0.001657388 0.001999024 0.002709688 0.003123364 0.003367716 0.004410004 0.004860841 0.005475108 0.007035586 0.007766987 0.009633798 0.010375769 0.013400868 0.015959095 0.019028036 0.019651132 0.020941600 0.022433137 0.025876993 0.026883869 0.028917855 0.030651055 0.032028492 0.032294883 0.034649222 0.041072473 0.041203196 0.043085803 0.045308192 0.049184272 0.050136798 0.050725691 0.050968568 0.051062843 0.053219292 0.053563017 0.058272110 0.059866687 0.062705735 0.064972572 0.070274636 0.072100075 0.074551496 0.075378412 0.076655527 0.077874764 0.078815591 0.080247690 0.081532453 0.085871868 0.092269518 0.101782452 0.103416473 0.107333559 0.109391529 0.112314563 0.113426235 0.114621388 0.118295358 0.131569108 0.134171811 0.136352276 0.138205493 0.144858607 0.150552611 0.155824127 0.160845031 0.161349961 0.165611244 0.169322401 0.172094528 0.181569320 0.194752797 0.205442502 0.211763350 0.215254040 0.217447249 0.241449623 0.251472189 0.261401056 0.284404446 0.306331528 0.349641425 0.373091869 0.414880129 0.458934690 0.511524540 0.534776561 0.564636676 0.588087791 0.606686100 0.632837858 0.689916589 0.728912999 0.742176790 0.746301281 0.758857205 0.765840311 0.770376509 0.776054261 0.778555650 0.788092991 0.788919228 0.804402141 0.810775843 0.812067755 0.815318093 0.831748172 0.844254204 0.857169954 0.862965964 0.872124798 0.881444359 0.899480868 0.899783006 0.905766373 0.917277485 0.921230054 0.922980523 0.969471020 1.365309034 1.453548604</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45196066" y3="-0.63383568" z3="2.56370574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.06016961" y3="-1.19001355" z3="1.82603611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.02515534" y3="-1.36309863" z3="3.27199314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62513763" y3="-0.13986199" z3="2.01634888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.29908526" y3="0.37515879" z3="3.33503237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02632846" y3="-0.18544698" z3="3.943954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.87786236" y3="0.99944975" z3="2.62485353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49449599" y3="1.31341688" z3="4.24194092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18382179" y3="1.94557644" z3="4.82801121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90837131" y3="2.00243316" z3="3.59923449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51658278" y3="0.65667651" z3="5.23149074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.004206" y3="1.46510482" z3="5.77983153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74011417" y3="0.09577794" z3="4.6745674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16205639" y3="-0.32087978" z3="6.22063544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5031582" y3="-1.02185548" z3="8.61498999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22412757" y3="-1.70709552" z3="8.13282392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02844889" y3="-0.55241601" z3="9.47600875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34132498" y3="-1.85927078" z3="9.17761838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73290081" y3="-2.57148308" z3="9.93404825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63534253" y3="-1.19413956" z3="9.71618562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57276252" y3="-2.63592883" z3="8.11011653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13397101" y3="-1.91502755" z3="7.39663699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.28430161" y3="-3.23637053" z3="7.51356587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52887009" y3="-3.53319859" z3="8.67327742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0874612" y3="-4.26317574" z3="9.37977049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23050253" y3="-2.91951335" z3="9.27145302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.30653866" y3="-4.28286716" z3="7.59335885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78582287" y3="-3.57664558" z3="6.89185966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.0976234" y3="-4.92368068" z3="8.02435402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.63375344" y3="-4.92696457" z3="6.99908668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74846141" y3="-1.32298859" z3="5.75416641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11275787" y3="0.01257112" z3="7.59593689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37687705" y3="0.76404201" z3="7.90635557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38287334" y3="0.7144986" z3="6.59777326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.16041799" y3="0.32679894" z3="5.58756581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.30685375" y3="1.31872871" z3="6.53381173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59298592" y3="-0.15770712" z3="7.24459489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20825378" y3="1.52971639" z3="7.13548287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.02572301" y3="2.4054988" z3="6.48831938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46561668" y3="1.93443284" z3="8.13493374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90983219" y3="0.72308802" z3="7.22147859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67398152" y3="0.29419794" z3="6.23164983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03592205" y3="-0.13170457" z3="7.90872899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.75047093" y3="1.59889965" z3="7.68730757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44273876" y3="2.62480647" z3="7.0766401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55908887" y3="1.53475235" z3="8.79035262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.452,-.6338,2.5637;-3.0602,-1.19,1.826;-2.0252,-1.3631,3.272;-1.6251,-.1399,2.0163;-3.2991,.3752,3.335;-4.0263,-.1854,3.944;-3.8779,.9994,2.6249;-2.4945,1.3134,4.2419;-3.1838,1.9456,4.828;-1.9084,2.0024,3.5992;-1.5166,.6567,5.2315;-1.0042,1.4651,5.7798;-.7401,.0958,4.6746;-2.1621,-.3209,6.2206;-2.5032,-1.0219,8.615;-3.2241,-1.7071,8.1328;-3.0284,-.5524,9.476;-1.3413,-1.8593,9.1776;-1.7329,-2.5715,9.934;-.6353,-1.1941,9.7162;-.5728,-2.6359,8.1101;-.134,-1.915,7.3966;-1.2843,-3.2364,7.5136;.5289,-3.5332,8.6733;.0875,-4.2632,9.3798;1.2305,-2.9195,9.2715;1.3065,-4.2829,7.5934;1.7858,-3.5766,6.8919;2.0976,-4.9237,8.0244;.6338,-4.927,6.9991;-2.7485,-1.323,5.7542;-2.1128,.0126,7.5959;-1.3769,.764,7.9064;-7.3829,.7145,6.5978;-7.1604,.3268,5.5876;-8.3069,1.3187,6.5338;-7.593,-.1577,7.2446;-6.2083,1.5297,7.1355;-6.0257,2.4055,6.4883;-6.4656,1.9344,8.1349;-4.9098,.7231,7.2215;-4.674,.2942,6.2316;-5.0359,-.1317,7.9087;-3.7505,1.5989,7.6873;-3.4427,2.6248,7.0766;-3.5591,1.5348,8.7904;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723956577895</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">0.001883228407 0.000293449882 0.024846685274 0.008507386860</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">-0.006821885 -0.000206324 0.000109183 0.000258270 0.000288902 0.000451296 0.001133445 0.001237013 0.001303201 0.001399566 0.001665681 0.002069042 0.002710107 0.003139084 0.003450559 0.004413833 0.004860879 0.005485653 0.007040604 0.007769133 0.009810140 0.010376812 0.013403604 0.015958931 0.019057788 0.019666734 0.021109851 0.022454980 0.025885218 0.026887458 0.028937037 0.030700856 0.032029067 0.032327614 0.034664267 0.041073864 0.041217408 0.043085877 0.045320299 0.049187705 0.050139689 0.050726417 0.050969461 0.051062312 0.053219930 0.053577745 0.058272317 0.059866786 0.062718503 0.064980665 0.070277679 0.072128299 0.074625746 0.075402166 0.076661722 0.077908155 0.078815695 0.080252305 0.081530825 0.085900193 0.092271797 0.101786839 0.103426190 0.107369314 0.109391973 0.112349937 0.113432155 0.114622951 0.118295560 0.131569153 0.134171971 0.136357769 0.138207988 0.144859780 0.150568681 0.155831740 0.160845416 0.161352420 0.165611891 0.169322785 0.172094695 0.181572703 0.194764806 0.205447556 0.211811454 0.215256732 0.217493552 0.241483964 0.251515521 0.261415346 0.284424062 0.306340885 0.349658095 0.373107082 0.414882198 0.458934844 0.511526523 0.534900699 0.564639053 0.588090771 0.606687800 0.632843737 0.689919472 0.729014759 0.742177273 0.746301397 0.758857524 0.765840323 0.770378615 0.776059127 0.778556828 0.788093030 0.788988880 0.804402189 0.810801571 0.812084471 0.815318441 0.831749439 0.844283237 0.857227801 0.862978695 0.872125190 0.881447616 0.899485710 0.899783178 0.905774279 0.917278128 0.921263195 0.922982563 0.969561376 1.365714478 1.453557888</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46697098" y3="-0.62609541" z3="2.55519606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.08255292" y3="-1.17637347" z3="1.81912788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0404216" y3="-1.36005356" z3="3.25862247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64053636" y3="-0.1349141" z3="2.00491636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30380457" y3="0.38518361" z3="3.33456885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03126979" y3="-0.1731999" z3="3.94522469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88264085" y3="1.01542185" z3="2.62979546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48917504" y3="1.31567166" z3="4.24056381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17237719" y3="1.95032662" z3="4.8310919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90107681" y3="2.00252763" z3="3.59725948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51161217" y3="0.64969351" z3="5.22459797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99249636" y3="1.45329666" z3="5.77392186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74026554" y3="0.08591374" z3="4.66350334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16006502" y3="-0.32753882" z3="6.21215579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50832474" y3="-1.02842778" z3="8.60536332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22468777" y3="-1.71577901" z3="8.11956742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03993183" y3="-0.55983462" z3="9.46303481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34727519" y3="-1.86100784" z3="9.17502306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74041367" y3="-2.57473949" z3="9.92909138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64750232" y3="-1.1929836" z3="9.71765085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56917804" y3="-2.63405581" z3="8.11219818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12501926" y3="-1.91130834" z3="7.40405619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.27491575" y3="-3.23393581" z3="7.50840149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52802481" y3="-3.53139666" z3="8.68385278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0799197" y3="-4.26381493" z3="9.38349157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22240924" y3="-2.91852285" z3="9.29121546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31810746" y3="-4.27726223" z3="7.61040113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.80489045" y3="-3.56859027" z3="6.91670635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.1047884" y3="-4.91913119" z3="8.04837729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.65207471" y3="-4.91978579" z3="7.00665098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74785907" y3="-1.32796317" z3="5.74315211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11375329" y3="0.00502891" z3="7.58738028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.3774958" y3="0.75660187" z3="7.90009187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.38365578" y3="0.7206497" z3="6.60465538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1654166" y3="0.33756497" z3="5.5903075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3075668" y3="1.32732629" z3="6.54877335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5922172" y3="-0.15503913" z3="7.24694647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20424865" y3="1.52791385" z3="7.1398424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.01784301" y3="2.40294026" z3="6.49279026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45546467" y3="1.93070587" z3="8.14052672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90979193" y3="0.71518165" z3="7.22050487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.68112782" y3="0.28251824" z3="6.23042733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03537673" y3="-0.13741205" z3="7.91226425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74729527" y3="1.59146768" z3="7.68067643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44016905" y3="2.61633137" z3="7.06909681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55238813" y3="1.52735613" z3="8.78482405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.467,-.6261,2.5552;-3.0826,-1.1764,1.8191;-2.0404,-1.3601,3.2586;-1.6405,-.1349,2.0049;-3.3038,.3852,3.3346;-4.0313,-.1732,3.9452;-3.8826,1.0154,2.6298;-2.4892,1.3157,4.2406;-3.1724,1.9503,4.8311;-1.9011,2.0025,3.5973;-1.5116,.6497,5.2246;-.9925,1.4533,5.7739;-.7403,.0859,4.6635;-2.1601,-.3275,6.2122;-2.5083,-1.0284,8.6054;-3.2247,-1.7158,8.1196;-3.0399,-.5598,9.463;-1.3473,-1.861,9.175;-1.7404,-2.5747,9.9291;-.6475,-1.193,9.7177;-.5692,-2.6341,8.1122;-.125,-1.9113,7.4041;-1.2749,-3.2339,7.5084;.528,-3.5314,8.6839;.0799,-4.2638,9.3835;1.2224,-2.9185,9.2912;1.3181,-4.2773,7.6104;1.8049,-3.5686,6.9167;2.1048,-4.9191,8.0484;.6521,-4.9198,7.0067;-2.7479,-1.328,5.7432;-2.1138,.005,7.5874;-1.3775,.7566,7.9001;-7.3837,.7206,6.6047;-7.1654,.3376,5.5903;-8.3076,1.3273,6.5488;-7.5922,-.155,7.2469;-6.2042,1.5279,7.1398;-6.0178,2.4029,6.4928;-6.4555,1.9307,8.1405;-4.9098,.7152,7.2205;-4.6811,.2825,6.2304;-5.0354,-.1374,7.9123;-3.7473,1.5915,7.6807;-3.4402,2.6163,7.0691;-3.5524,1.5274,8.7848;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723956230081</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">0.001325540559 0.000273014231 0.027846085997 0.008324011867</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">-0.006928906 -0.000111465 0.000052066 0.000236214 0.000286921 0.000441592 0.001076873 0.001239011 0.001312990 0.001412296 0.001629669 0.002044228 0.002718510 0.003137637 0.003466986 0.004410342 0.004861490 0.005520946 0.007039963 0.007770691 0.009894737 0.010379265 0.013408341 0.015958128 0.019069394 0.019675137 0.021226153 0.022482433 0.025897666 0.026886486 0.028942756 0.030735084 0.032029112 0.032341554 0.034672254 0.041074829 0.041219641 0.043086025 0.045328736 0.049191049 0.050139688 0.050725984 0.050969944 0.051064291 0.053220401 0.053580980 0.058273112 0.059866745 0.062718424 0.064992870 0.070288659 0.072139537 0.074650512 0.075411688 0.076669773 0.077974313 0.078817918 0.080254539 0.081512983 0.085903089 0.092272284 0.101786616 0.103430847 0.107388821 0.109393107 0.112403321 0.113432131 0.114624242 0.118295141 0.131569392 0.134172204 0.136365277 0.138215840 0.144877958 0.150578565 0.155838843 0.160849486 0.161353840 0.165611489 0.169328735 0.172094220 0.181576643 0.194768690 0.205462406 0.211817708 0.215256223 0.217519768 0.241490188 0.251389111 0.261417239 0.284427914 0.306342983 0.349663301 0.373114176 0.414884491 0.458934350 0.511526198 0.535072944 0.564639103 0.588090776 0.606699524 0.632843178 0.689921994 0.729109604 0.742177028 0.746300326 0.758859878 0.765838984 0.770384477 0.776053837 0.778558066 0.788093807 0.789036290 0.804402584 0.810850000 0.812136106 0.815318629 0.831749445 0.844279650 0.857338535 0.862987690 0.872123588 0.881434154 0.899506041 0.899789526 0.905773355 0.917278288 0.921266627 0.922983082 0.969637786 1.365861468 1.453529347</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46554196" y3="-0.62711746" z3="2.56308156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.07932508" y3="-1.18087508" z3="1.82823043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03539505" y3="-1.35839352" z3="3.26717077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64152673" y3="-0.13328761" z3="2.01148639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30609228" y3="0.38167182" z3="3.34169069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03104695" y3="-0.17888373" z3="3.95334618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88781316" y3="1.00873061" z3="2.63641451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49472287" y3="1.31643223" z3="4.24605125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17985611" y3="1.94948775" z3="4.83607076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90962028" y3="2.00464345" z3="3.60154673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51415666" y3="0.65572033" z3="5.2305054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99835774" y3="1.46213957" z3="5.77856484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74077986" y3="0.09446854" z3="4.66980499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15810608" y3="-0.32282583" z3="6.21966368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50202448" y3="-1.02195083" z3="8.61441362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22166705" y3="-1.70879131" z3="8.13270456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02854007" y3="-0.55242295" z3="9.47459388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33902551" y3="-1.85615323" z3="9.17814543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72854198" y3="-2.56593916" z3="9.93789337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63297832" y3="-1.18815514" z3="9.71283047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57180337" y3="-2.63583102" z3="8.11210017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13472854" y3="-1.91755556" z3="7.39497139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.28379856" y3="-3.23926759" z3="7.51928656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53089875" y3="-3.53043176" z3="8.67698366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.0905876" y3="-4.25659081" z3="9.38815286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23418896" y3="-2.9140581" z3="9.27036893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.30542033" y3="-4.28603794" z3="7.59895863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78360737" y3="-3.5836949" z3="6.89279221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.09697782" y3="-4.92537289" z3="8.03127507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.63047653" y3="-4.93252062" z3="7.00959632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74247525" y3="-1.3259948" z3="5.75256989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11196793" y3="0.01177422" z3="7.59477161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37742589" y3="0.76523745" z3="7.9058506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37739219" y3="0.71487183" z3="6.5867326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14987372" y3="0.33048928" z3="5.57575698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.3008539" y3="1.32016348" z3="6.52092726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59120474" y3="-0.15971486" z3="7.22852903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20394936" y3="1.52523665" z3="7.13158382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.01555574" y3="2.40165373" z3="6.48715765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46355763" y3="1.92666512" z3="8.1307466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90813431" y3="0.7157145" z3="7.22010757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67370352" y3="0.28438404" z3="6.2311192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03591867" y3="-0.13776703" z3="7.90975992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74863698" y3="1.59284577" z3="7.68611794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44179794" y3="2.61962139" z3="7.07682799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55822971" y3="1.52813821" z3="8.79063426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4655,-.6271,2.5631;-3.0793,-1.1809,1.8282;-2.0354,-1.3584,3.2672;-1.6415,-.1333,2.0115;-3.3061,.3817,3.3417;-4.031,-.1789,3.9533;-3.8878,1.0087,2.6364;-2.4947,1.3164,4.2461;-3.1799,1.9495,4.8361;-1.9096,2.0046,3.6015;-1.5142,.6557,5.2305;-.9984,1.4621,5.7786;-.7408,.0945,4.6698;-2.1581,-.3228,6.2197;-2.502,-1.022,8.6144;-3.2217,-1.7088,8.1327;-3.0285,-.5524,9.4746;-1.339,-1.8562,9.1781;-1.7285,-2.5659,9.9379;-.633,-1.1882,9.7128;-.5718,-2.6358,8.1121;-.1347,-1.9176,7.395;-1.2838,-3.2393,7.5193;.5309,-3.5304,8.677;.0906,-4.2566,9.3882;1.2342,-2.9141,9.2704;1.3054,-4.286,7.599;1.7836,-3.5837,6.8928;2.097,-4.9254,8.0313;.6305,-4.9325,7.0096;-2.7425,-1.326,5.7526;-2.112,.0118,7.5948;-1.3774,.7652,7.9059;-7.3774,.7149,6.5867;-7.1499,.3305,5.5758;-8.3009,1.3202,6.5209;-7.5912,-.1597,7.2285;-6.2039,1.5252,7.1316;-6.0156,2.4017,6.4872;-6.4636,1.9267,8.1307;-4.9081,.7157,7.2201;-4.6737,.2844,6.2311;-5.0359,-.1378,7.9098;-3.7486,1.5928,7.6861;-3.4418,2.6196,7.0768;-3.5582,1.5281,8.7906;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723961789631</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">0.000470994768 0.000087593908 0.034260301104 0.008538906442</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">-0.006953255 -0.000060122 0.000053663 0.000191618 0.000301730 0.000443636 0.001051667 0.001234000 0.001314201 0.001402444 0.001618938 0.002040979 0.002718313 0.003138156 0.003436000 0.004384879 0.004858608 0.005268522 0.007007516 0.007741509 0.009904332 0.010369819 0.013405788 0.015948727 0.019052579 0.019674311 0.021235694 0.022482229 0.025901648 0.026885422 0.028939046 0.030746312 0.032028731 0.032342957 0.034676794 0.041075381 0.041217991 0.043086121 0.045325198 0.049191624 0.050138802 0.050725207 0.050962090 0.051060066 0.053220272 0.053584146 0.058272636 0.059866575 0.062703952 0.064988820 0.070286651 0.072143805 0.074644303 0.075414844 0.076674854 0.078009461 0.078818871 0.080254959 0.081506387 0.085897816 0.092272538 0.101785754 0.103431881 0.107397282 0.109391572 0.112406757 0.113432923 0.114624176 0.118294470 0.131569389 0.134171683 0.136369734 0.138214597 0.144884710 0.150577261 0.155834985 0.160840189 0.161351852 0.165609773 0.169329604 0.172096083 0.181577744 0.194768117 0.205473638 0.211838017 0.215246433 0.217543068 0.241480909 0.251406074 0.261416911 0.284428030 0.306353308 0.349667777 0.373135589 0.414884015 0.458934275 0.511526788 0.535109019 0.564639362 0.588090870 0.606697527 0.632841415 0.689920792 0.729153649 0.742176316 0.746300148 0.758856844 0.765837245 0.770384382 0.776044563 0.778517161 0.788092509 0.789007731 0.804399787 0.810853607 0.812123970 0.815304137 0.831749370 0.844272314 0.857377420 0.862985985 0.872122924 0.881442220 0.899491015 0.899788430 0.905770922 0.917278333 0.921267734 0.922980703 0.969645724 1.365861782 1.453490672</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48872017" y3="-0.6175613" z3="2.56220753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.11358538" y3="-1.16441185" z3="1.83133778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05869513" y3="-1.3540715" z3="3.26099718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66535456" y3="-0.12924706" z3="2.00461026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.3141649" y3="0.39645272" z3="3.35053522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03915308" y3="-0.15947531" z3="3.9665283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89662808" y3="1.03037086" z3="2.65196397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4878236" y3="1.32209913" z3="4.25088009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16353993" y3="1.95941554" z3="4.84736403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90103059" y3="2.00628977" z3="3.6036345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.50640886" y3="0.65001931" z3="5.22701198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.979294" y3="1.45028622" z3="5.77370841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74206675" y3="0.08274614" z3="4.65979534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15374005" y3="-0.32500404" z3="6.21740849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50026821" y3="-1.02068116" z3="8.61302797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.21870062" y3="-1.70866469" z3="8.13123513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02851467" y3="-0.55020234" z3="9.47151379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33789042" y3="-1.8534392" z3="9.18005114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72865172" y3="-2.56328514" z3="9.93897926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63370935" y3="-1.18490485" z3="9.71625711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56797287" y3="-2.63277041" z3="8.11602594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12637957" y3="-1.91408251" z3="7.4022478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.27894723" y3="-3.2331743" z3="7.51918428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53011504" y3="-3.53175049" z3="8.68305968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08508615" y3="-4.25824451" z3="9.39070565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23313379" y3="-2.91912141" z3="9.28044163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.30576359" y3="-4.28709138" z3="7.60588192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79020668" y3="-3.58445906" z3="6.90455544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.09240283" y3="-4.93204715" z3="8.03908577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.63016347" y3="-4.9278393" z3="7.01123885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.73976281" y3="-1.3274277" z3="5.7510665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.10939082" y3="0.01197367" z3="7.59239538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.3736594" y3="0.76417103" z3="7.90286975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37277449" y3="0.70351453" z3="6.57837527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14546171" y3="0.31214719" z3="5.57031313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29533117" y3="1.30902941" z3="6.50757714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.58733429" y3="-0.16659544" z3="7.22727022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20042684" y3="1.51954209" z3="7.11911078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.01046894" y3="2.39033094" z3="6.46617405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46334576" y3="1.93227173" z3="8.11406946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90481864" y3="0.71028089" z3="7.21957663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66594906" y3="0.27118911" z3="6.23477617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03592371" y3="-0.1382911" z3="7.9140207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74634277" y3="1.58922496" z3="7.68476372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44253569" y3="2.61715222" z3="7.07534598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55607453" y3="1.52579198" z3="8.78870893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4887,-.6176,2.5622;-3.1136,-1.1644,1.8313;-2.0587,-1.3541,3.261;-1.6654,-.1292,2.0046;-3.3142,.3965,3.3505;-4.0392,-.1595,3.9665;-3.8966,1.0304,2.652;-2.4878,1.3221,4.2509;-3.1635,1.9594,4.8474;-1.901,2.0063,3.6036;-1.5064,.65,5.227;-.9793,1.4503,5.7737;-.7421,.0827,4.6598;-2.1537,-.325,6.2174;-2.5003,-1.0207,8.613;-3.2187,-1.7087,8.1312;-3.0285,-.5502,9.4715;-1.3379,-1.8534,9.1801;-1.7287,-2.5633,9.939;-.6337,-1.1849,9.7163;-.568,-2.6328,8.116;-.1264,-1.9141,7.4022;-1.2789,-3.2332,7.5192;.5301,-3.5318,8.6831;.0851,-4.2582,9.3907;1.2331,-2.9191,9.2804;1.3058,-4.2871,7.6059;1.7902,-3.5845,6.9046;2.0924,-4.932,8.0391;.6302,-4.9278,7.0112;-2.7398,-1.3274,5.7511;-2.1094,.012,7.5924;-1.3737,.7642,7.9029;-7.3728,.7035,6.5784;-7.1455,.3121,5.5703;-8.2953,1.309,6.5076;-7.5873,-.1666,7.2273;-6.2004,1.5195,7.1191;-6.0105,2.3903,6.4662;-6.4633,1.9323,8.1141;-4.9048,.7103,7.2196;-4.6659,.2712,6.2348;-5.0359,-.1383,7.914;-3.7463,1.5892,7.6848;-3.4425,2.6172,7.0753;-3.5561,1.5258,8.7887;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723958904888</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">0.000869051432 0.000208114615 0.028240631267 0.008532782196</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">-0.007003955 -0.000110415 0.000097341 0.000156718 0.000340311 0.000453642 0.001043439 0.001232346 0.001313103 0.001416753 0.001617885 0.002046106 0.002730191 0.003138174 0.003431846 0.004362082 0.004856946 0.004998082 0.006992949 0.007718613 0.009865208 0.010352820 0.013404553 0.015945000 0.019046424 0.019674335 0.021248266 0.022482849 0.025915204 0.026885608 0.028938540 0.030750613 0.032028848 0.032346327 0.034680490 0.041075178 0.041220002 0.043086037 0.045325182 0.049191353 0.050138827 0.050727099 0.050956539 0.051059549 0.053220479 0.053584451 0.058276171 0.059866551 0.062712681 0.064989965 0.070286921 0.072157408 0.074648242 0.075425108 0.076685932 0.078048520 0.078818332 0.080255469 0.081518328 0.085900763 0.092272652 0.101785878 0.103432968 0.107412329 0.109391993 0.112411902 0.113435195 0.114624024 0.118294108 0.131569282 0.134177822 0.136381287 0.138214288 0.144884277 0.150577291 0.155835236 0.160837842 0.161349077 0.165609084 0.169333669 0.172101362 0.181582714 0.194770300 0.205529586 0.211924591 0.215280197 0.217542145 0.241504682 0.251532765 0.261414161 0.284431831 0.306369142 0.349678267 0.373202298 0.414885636 0.458935014 0.511527407 0.535093003 0.564640624 0.588090932 0.606697881 0.632843043 0.689920915 0.729174708 0.742176218 0.746300659 0.758859138 0.765837446 0.770385013 0.776055034 0.778552495 0.788092632 0.789002627 0.804399873 0.810853418 0.812123379 0.815304450 0.831750205 0.844283185 0.857393044 0.862985964 0.872122926 0.881469639 0.899496347 0.899794026 0.905773257 0.917278245 0.921267699 0.922980544 0.969653897 1.365870139 1.453490590</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49471457" y3="-0.61921467" z3="2.55623861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.12180608" y3="-1.16189518" z3="1.82433733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.06884428" y3="-1.35870723" z3="3.25433915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66866252" y3="-0.13431122" z3="1.99980477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31548416" y3="0.39783144" z3="3.34511378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.04337459" y3="-0.15520477" z3="3.96021388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89459445" y3="1.03507972" z3="2.64686013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48533489" y3="1.31899283" z3="4.24634095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15840948" y3="1.95881108" z3="4.84296757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89549407" y3="2.00112148" z3="3.59964335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.50688942" y3="0.64235298" z3="5.22220341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.97721951" y3="1.4402608" z3="5.76953025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74461611" y3="0.07273108" z3="4.65494543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15744328" y3="-0.33116873" z3="6.21196244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50633101" y3="-1.02810626" z3="8.60631915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22221452" y3="-1.71643178" z3="8.12102404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03848889" y3="-0.55890097" z3="9.46332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34530292" y3="-1.85987678" z3="9.17768846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74002584" y3="-2.57462512" z3="9.93014574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64713704" y3="-1.19182493" z3="9.72293217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56383269" y3="-2.63166471" z3="8.11590933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11422071" y3="-1.90786882" z3="7.41179554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.26828149" y3="-3.22823111" z3="7.5069788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5283773" y3="-3.53349098" z3="8.68944262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.07467061" y3="-4.26876033" z3="9.38303549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22074895" y3="-2.92506624" z3="9.30393818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32282264" y3="-4.27503154" z3="7.61594265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.81679221" y3="-3.56357372" z3="6.9294405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.10420596" y3="-4.92202821" z3="8.05493761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.6584041" y3="-4.91147849" z3="7.00377663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74604633" y3="-1.33165368" z3="5.74487065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11260005" y3="0.00496887" z3="7.58726572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37391277" y3="0.75435989" z3="7.89828882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.376033" y3="0.71417751" z3="6.5886097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14990897" y3="0.32271897" z3="5.58005316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29788681" y3="1.32189795" z3="6.51929078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59260647" y3="-0.15515251" z3="7.23566591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19998948" y3="1.52412311" z3="7.12801678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.0111591" y3="2.39741485" z3="6.48050826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45743962" y3="1.92945483" z3="8.12584632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90533202" y3="0.71279124" z3="7.21776427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67172288" y3="0.27818504" z3="6.22986908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03470814" y3="-0.13843551" z3="7.91006937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.7434374" y3="1.58782248" z3="7.6817919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43677239" y3="2.6150399" z3="7.07283581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55171263" y3="1.52302367" z3="8.78601375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4947,-.6192,2.5562;-3.1218,-1.1619,1.8243;-2.0688,-1.3587,3.2543;-1.6687,-.1343,1.9998;-3.3155,.3978,3.3451;-4.0434,-.1552,3.9602;-3.8946,1.0351,2.6469;-2.4853,1.319,4.2463;-3.1584,1.9588,4.843;-1.8955,2.0011,3.5996;-1.5069,.6424,5.2222;-.9772,1.4403,5.7695;-.7446,.0727,4.6549;-2.1574,-.3312,6.212;-2.5063,-1.0281,8.6063;-3.2222,-1.7164,8.121;-3.0385,-.5589,9.4633;-1.3453,-1.8599,9.1777;-1.74,-2.5746,9.9301;-.6471,-1.1918,9.7229;-.5638,-2.6317,8.1159;-.1142,-1.9079,7.4118;-1.2683,-3.2282,7.507;.5284,-3.5335,8.6894;.0747,-4.2688,9.383;1.2207,-2.9251,9.3039;1.3228,-4.275,7.6159;1.8168,-3.5636,6.9294;2.1042,-4.922,8.0549;.6584,-4.9115,7.0038;-2.746,-1.3317,5.7449;-2.1126,.005,7.5873;-1.3739,.7544,7.8983;-7.376,.7142,6.5886;-7.1499,.3227,5.5801;-8.2979,1.3219,6.5193;-7.5926,-.1552,7.2357;-6.2,1.5241,7.128;-6.0112,2.3974,6.4805;-6.4574,1.9295,8.1258;-4.9053,.7128,7.2178;-4.6717,.2782,6.2299;-5.0347,-.1384,7.9101;-3.7434,1.5878,7.6818;-3.4368,2.615,7.0728;-3.5517,1.523,8.786;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723957801898</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">0.000821503040 0.000184603978 0.032145814545 0.008529112557</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">-0.007012258 0.000018808 0.000087369 0.000165431 0.000326609 0.000450896 0.001036274 0.001232777 0.001313008 0.001471171 0.001617434 0.002057319 0.002735909 0.003138161 0.003433895 0.004372536 0.004856952 0.004998739 0.006998455 0.007719633 0.009865353 0.010352511 0.013405794 0.015945712 0.019046268 0.019674656 0.021250498 0.022483532 0.025936509 0.026885870 0.028939531 0.030750972 0.032028870 0.032346564 0.034681579 0.041075123 0.041223127 0.043086219 0.045326302 0.049191670 0.050139277 0.050727750 0.050964810 0.051060053 0.053220602 0.053584392 0.058276793 0.059866553 0.062715746 0.064990866 0.070288680 0.072164857 0.074648588 0.075428712 0.076690142 0.078077363 0.078818810 0.080255778 0.081521155 0.085903968 0.092272724 0.101786010 0.103433483 0.107421189 0.109392472 0.112428474 0.113437313 0.114624435 0.118295273 0.131569358 0.134182115 0.136394827 0.138214317 0.144909883 0.150577352 0.155835353 0.160838427 0.161350144 0.165609253 0.169334069 0.172102008 0.181584227 0.194770626 0.205576862 0.211955079 0.215298793 0.217544049 0.241527892 0.251607071 0.261413288 0.284432230 0.306373219 0.349679151 0.373213300 0.414885800 0.458935327 0.511527451 0.535122340 0.564643387 0.588090966 0.606761965 0.632843152 0.689921322 0.729226519 0.742176299 0.746301403 0.758861211 0.765837473 0.770385934 0.776055126 0.778573789 0.788092581 0.789010287 0.804400788 0.810862229 0.812143789 0.815308992 0.831750356 0.844290659 0.857487108 0.862989611 0.872123125 0.881542930 0.899505053 0.899810577 0.905779062 0.917278262 0.921281176 0.922984358 0.969653719 1.365872302 1.453490911</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47247923" y3="-0.62738256" z3="2.56205581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.08966026" y3="-1.17871612" z3="1.82825571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04360505" y3="-1.36034476" z3="3.26512247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64787776" y3="-0.13626563" z3="2.0089691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30791714" y3="0.384031" z3="3.34267711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03369979" y3="-0.17421727" z3="3.95544357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88874083" y3="1.01348461" z3="2.63885165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49167304" y3="1.31541758" z3="4.24606768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17369524" y3="1.95071499" z3="4.83724052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90479688" y3="2.0015416" z3="3.60095513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51245891" y3="0.65052474" z3="5.22904184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99323687" y3="1.45461588" z3="5.77726442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74166953" y3="0.0869079" z3="4.66717933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15913874" y3="-0.32647631" z3="6.21789384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50498641" y3="-1.02607784" z3="8.61199219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22323883" y3="-1.71296912" z3="8.1283584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03369068" y3="-0.55703805" z3="9.47106438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34298198" y3="-1.85999252" z3="9.17824448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73476647" y3="-2.57343985" z3="9.9333584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64083802" y3="-1.19275873" z3="9.71896065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56903469" y3="-2.63378241" z3="8.11279211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12735621" y3="-1.91142849" z3="7.40260423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.27722595" y3="-3.23365805" z3="7.51193984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53002179" y3="-3.53160335" z3="8.67937822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08483043" y3="-4.2636956" z3="9.38135636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22805119" y3="-2.91929063" z3="9.28311603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31365922" y3="-4.27784312" z3="7.60133483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79781809" y3="-3.56941115" z3="6.90539305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.10152375" y3="-4.9209188" z3="8.03467054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.64371723" y3="-4.9190351" z3="7.00060333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74555103" y3="-1.32819891" z3="5.75029945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11292647" y3="0.00770107" z3="7.59315482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.3768684" y3="0.75941905" z3="7.9046286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3785084" y3="0.71736495" z3="6.58973365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15352258" y3="0.32638232" z3="5.58082035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29999464" y3="1.32520326" z3="6.52144012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59423952" y3="-0.15266691" z3="7.23746403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20239435" y3="1.52813267" z3="7.12880205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.013169" y3="2.40093461" z3="6.4791182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.460201" y3="1.93618843" z3="8.12642318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90793699" y3="0.71615579" z3="7.22005667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.673224" y3="0.28208238" z3="6.23216115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03766263" y3="-0.13552369" z3="7.91121689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74714269" y3="1.59167416" z3="7.68527067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43923402" y3="2.61790231" z3="7.07575271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55624628" y3="1.5268119" z3="8.78936048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4725,-.6274,2.5621;-3.0897,-1.1787,1.8283;-2.0436,-1.3603,3.2651;-1.6479,-.1363,2.009;-3.3079,.384,3.3427;-4.0337,-.1742,3.9554;-3.8887,1.0135,2.6389;-2.4917,1.3154,4.2461;-3.1737,1.9507,4.8372;-1.9048,2.0015,3.601;-1.5125,.6505,5.229;-.9932,1.4546,5.7773;-.7417,.0869,4.6672;-2.1591,-.3265,6.2179;-2.505,-1.0261,8.612;-3.2232,-1.713,8.1284;-3.0337,-.557,9.4711;-1.343,-1.86,9.1782;-1.7348,-2.5734,9.9334;-.6408,-1.1928,9.719;-.569,-2.6338,8.1128;-.1274,-1.9114,7.4026;-1.2772,-3.2337,7.5119;.53,-3.5316,8.6794;.0848,-4.2637,9.3814;1.2281,-2.9193,9.2831;1.3137,-4.2778,7.6013;1.7978,-3.5694,6.9054;2.1015,-4.9209,8.0347;.6437,-4.919,7.0006;-2.7456,-1.3282,5.7503;-2.1129,.0077,7.5932;-1.3769,.7594,7.9046;-7.3785,.7174,6.5897;-7.1535,.3264,5.5808;-8.3,1.3252,6.5214;-7.5942,-.1527,7.2375;-6.2024,1.5281,7.1288;-6.0132,2.4009,6.4791;-6.4602,1.9362,8.1264;-4.9079,.7162,7.2201;-4.6732,.2821,6.2322;-5.0377,-.1355,7.9112;-3.7471,1.5917,7.6853;-3.4392,2.6179,7.0758;-3.5562,1.5268,8.7894;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723963107813</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">0.000353861481 0.000061386896 0.028376363014 0.008532182249</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">-0.007023478 -0.000062788 0.000133194 0.000161513 0.000353355 0.000459458 0.000975653 0.001230130 0.001310375 0.001393991 0.001612677 0.002043873 0.002737311 0.003137667 0.003424001 0.004323371 0.004827709 0.004877892 0.006993577 0.007719023 0.009860386 0.010354155 0.013403404 0.015947512 0.019053619 0.019676247 0.021278124 0.022489896 0.025953271 0.026886299 0.028941614 0.030757310 0.032028767 0.032346022 0.034682832 0.041075819 0.041229118 0.043086397 0.045331035 0.049193748 0.050139248 0.050725082 0.050963948 0.051060638 0.053220377 0.053588112 0.058277125 0.059866484 0.062708258 0.064996728 0.070291508 0.072167349 0.074654642 0.075428521 0.076693270 0.078105117 0.078819764 0.080255523 0.081513793 0.085905915 0.092273037 0.101785473 0.103434363 0.107429841 0.109390925 0.112439972 0.113437295 0.114624504 0.118295020 0.131569444 0.134184952 0.136405378 0.138214413 0.144910242 0.150578192 0.155837210 0.160838586 0.161349985 0.165608470 0.169339198 0.172102374 0.181586190 0.194770502 0.205577481 0.211952983 0.215292418 0.217550734 0.241534025 0.251522028 0.261417275 0.284427444 0.306375471 0.349678186 0.373196140 0.414883750 0.458934526 0.511527531 0.535146567 0.564643821 0.588091146 0.606757623 0.632842454 0.689920437 0.729246325 0.742177147 0.746300854 0.758858614 0.765836827 0.770385556 0.776034594 0.778522051 0.788092425 0.789001545 0.804402306 0.810836416 0.812093567 0.815306179 0.831750050 0.844283324 0.857509378 0.862992718 0.872122676 0.881578146 0.899499987 0.899815288 0.905778231 0.917277611 0.921260158 0.922968981 0.969654481 1.365873936 1.453490899</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46695772" y3="-0.6353953" z3="2.57230548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.08184731" y3="-1.18968261" z3="1.83866275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03914783" y3="-1.36576643" z3="3.27887851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6412606" y3="-0.14543103" z3="2.01970365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30528295" y3="0.3781226" z3="3.34744654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03253522" y3="-0.17830025" z3="3.96022668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88480631" y3="1.00478453" z3="2.63991689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49208761" y3="1.31339194" z3="4.24974294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17606415" y3="1.94897641" z3="4.83843338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90523897" y3="1.99879197" z3="3.60384116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51311557" y3="0.65303602" z3="5.23611638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99629351" y3="1.45961458" z3="5.7830324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74035192" y3="0.08907065" z3="4.6771563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15945117" y3="-0.3223368" z3="6.22651527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50388674" y3="-1.02015534" z3="8.62094017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22634309" y3="-1.70488838" z3="8.14040765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02669359" y3="-0.55093187" z3="9.48348913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34045067" y3="-1.85782063" z3="9.17939741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73062307" y3="-2.57348847" z3="9.93330682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63510596" y3="-1.19374654" z3="9.72010492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57146654" y3="-2.62904316" z3="8.10813102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12924312" y3="-1.90463029" z3="7.4002047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.28313764" y3="-3.22368003" z3="7.50593201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52692329" y3="-3.53261641" z3="8.66714648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08193572" y3="-4.26782527" z3="9.36626257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22811254" y3="-2.92526822" z3="9.27252797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.30604563" y3="-4.27437005" z3="7.58258506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78968587" y3="-3.56291146" z3="6.8889957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.09388059" y3="-4.92132828" z3="8.01013229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.63307501" y3="-4.91093134" z3="6.98012662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74466396" y3="-1.32548589" z3="5.76112905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11544848" y3="0.01474513" z3="7.60149996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37832133" y3="0.7658194" z3="7.91183816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3748559" y3="0.71424453" z3="6.57998181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14067292" y3="0.30689379" z3="5.57914483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29449775" y3="1.32359124" z3="6.49306376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59958265" y3="-0.14544018" z3="7.23816013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20081731" y3="1.52857787" z3="7.11816503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00337468" y3="2.39215081" z3="6.45959789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46546764" y3="1.94959681" z3="8.10792069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90989053" y3="0.71379245" z3="7.23047813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67109735" y3="0.26120963" z3="6.25112984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0473963" y3="-0.12604737" z3="7.93609475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74741134" y3="1.59157833" z3="7.68936225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.4420487" y3="2.61619306" z3="7.07444525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55668936" y3="1.53379604" z3="8.79420789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.467,-.6354,2.5723;-3.0818,-1.1897,1.8387;-2.0391,-1.3658,3.2789;-1.6413,-.1454,2.0197;-3.3053,.3781,3.3474;-4.0325,-.1783,3.9602;-3.8848,1.0048,2.6399;-2.4921,1.3134,4.2497;-3.1761,1.949,4.8384;-1.9052,1.9988,3.6038;-1.5131,.653,5.2361;-.9963,1.4596,5.783;-.7404,.0891,4.6772;-2.1595,-.3223,6.2265;-2.5039,-1.0202,8.6209;-3.2263,-1.7049,8.1404;-3.0267,-.5509,9.4835;-1.3405,-1.8578,9.1794;-1.7306,-2.5735,9.9333;-.6351,-1.1937,9.7201;-.5715,-2.629,8.1081;-.1292,-1.9046,7.4002;-1.2831,-3.2237,7.5059;.5269,-3.5326,8.6671;.0819,-4.2678,9.3663;1.2281,-2.9253,9.2725;1.306,-4.2744,7.5826;1.7897,-3.5629,6.889;2.0939,-4.9213,8.0101;.6331,-4.9109,6.9801;-2.7447,-1.3255,5.7611;-2.1154,.0147,7.6015;-1.3783,.7658,7.9118;-7.3749,.7142,6.58;-7.1407,.3069,5.5791;-8.2945,1.3236,6.4931;-7.5996,-.1454,7.2382;-6.2008,1.5286,7.1182;-6.0034,2.3922,6.4596;-6.4655,1.9496,8.1079;-4.9099,.7138,7.2305;-4.6711,.2612,6.2511;-5.0474,-.126,7.9361;-3.7474,1.5916,7.6894;-3.442,2.6162,7.0744;-3.5567,1.5338,8.7942;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723960586234</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">0.001198599748 0.000196078977 0.030516644181 0.007351201853</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">-0.007058054 0.000029433 0.000094521 0.000156097 0.000381094 0.000458030 0.000975375 0.001231019 0.001311004 0.001457015 0.001615384 0.002086291 0.002748206 0.003138830 0.003425405 0.004322712 0.004829303 0.004878253 0.006996195 0.007719706 0.009903653 0.010353250 0.013403742 0.015947516 0.019049161 0.019675868 0.021277137 0.022491823 0.025994350 0.026887504 0.028950128 0.030764105 0.032028801 0.032350392 0.034684489 0.041075998 0.041242230 0.043086927 0.045338047 0.049194932 0.050140736 0.050725331 0.050973625 0.051066402 0.053220269 0.053590595 0.058275438 0.059866081 0.062708358 0.065000765 0.070292375 0.072170893 0.074655228 0.075432895 0.076693157 0.078106180 0.078818887 0.080256753 0.081510996 0.085912729 0.092274395 0.101786340 0.103435411 0.107429320 0.109391305 0.112450396 0.113436550 0.114625264 0.118295949 0.131569415 0.134189806 0.136415817 0.138214297 0.144926339 0.150580458 0.155837948 0.160837755 0.161349944 0.165608048 0.169339401 0.172101272 0.181585814 0.194772289 0.205569535 0.211957729 0.215290959 0.217552208 0.241546744 0.251478348 0.261418292 0.284430460 0.306374434 0.349679673 0.373195058 0.414883887 0.458934682 0.511527372 0.535212201 0.564643726 0.588091155 0.606905724 0.632843343 0.689920646 0.729261146 0.742177173 0.746300646 0.758858658 0.765836906 0.770385274 0.776035044 0.778536263 0.788092475 0.789002412 0.804402155 0.810847659 0.812124142 0.815310447 0.831750088 0.844283986 0.857559983 0.862994469 0.872122484 0.881571291 0.899502618 0.899815672 0.905778780 0.917277709 0.921262332 0.922968886 0.969657170 1.365929979 1.453493223</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48919661" y3="-0.62822681" z3="2.57140993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.11236395" y3="-1.1772217" z3="1.84075595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.05992137" y3="-1.36271214" z3="3.27267557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66525026" y3="-0.1406492" z3="2.01417108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31665441" y3="0.38699555" z3="3.35576889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.04246722" y3="-0.16788702" z3="3.97163704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89818951" y3="1.0187901" z3="2.65458946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49262148" y3="1.31549507" z3="4.25523243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16966275" y3="1.95305363" z3="4.8498312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90624042" y3="1.99938309" z3="3.60728054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51097506" y3="0.64735384" z3="5.23384695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98707917" y3="1.4498033" z3="5.78018213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74431432" y3="0.08125289" z3="4.66878002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15697127" y3="-0.32785329" z3="6.22467548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50358596" y3="-1.02455388" z3="8.61912569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22362121" y3="-1.71084381" z3="8.1373843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02940434" y3="-0.55553664" z3="9.47986647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34009733" y3="-1.85924955" z3="9.18107886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73030058" y3="-2.57500646" z3="9.93481359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63745576" y3="-1.19313458" z3="9.7225592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56736676" y3="-2.62947177" z3="8.11206175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12423896" y3="-1.90464136" z3="7.40530511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.27654151" y3="-3.22514471" z3="7.50819823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53027444" y3="-3.53185484" z3="8.67417399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08363832" y3="-4.26766239" z3="9.37138829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22872791" y3="-2.92401091" z3="9.28204972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31362748" y3="-4.27246731" z3="7.59196614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79959615" y3="-3.56029974" z3="6.90100735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.10010443" y3="-4.91972282" z3="8.02173139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.642946" y3="-4.90857365" z3="6.98649629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.7423489" y3="-1.33085411" z3="5.75887109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11377119" y3="0.00968543" z3="7.59965486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37661909" y3="0.76090306" z3="7.91033564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3694664" y3="0.71521482" z3="6.56876178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.13520222" y3="0.30928853" z3="5.56816173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.2870325" y3="1.32621868" z3="6.48180754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59679389" y3="-0.14451647" z3="7.22604983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19547922" y3="1.52792196" z3="7.10935728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.9952943" y3="2.39085641" z3="6.44963341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46181767" y3="1.95105828" z3="8.09849803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90583225" y3="0.71157658" z3="7.22393385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66504828" y3="0.26443932" z3="6.24391149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04596303" y3="-0.13092562" z3="7.92383007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74425767" y3="1.5867313" z3="7.68974983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43650656" y3="2.61350744" z3="7.08050601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55693017" y3="1.52394771" z3="8.79478276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4892,-.6282,2.5714;-3.1124,-1.1772,1.8408;-2.0599,-1.3627,3.2727;-1.6653,-.1406,2.0142;-3.3167,.387,3.3558;-4.0425,-.1679,3.9716;-3.8982,1.0188,2.6546;-2.4926,1.3155,4.2552;-3.1697,1.9531,4.8498;-1.9062,1.9994,3.6073;-1.511,.6474,5.2338;-.9871,1.4498,5.7802;-.7443,.0813,4.6688;-2.157,-.3279,6.2247;-2.5036,-1.0246,8.6191;-3.2236,-1.7108,8.1374;-3.0294,-.5555,9.4799;-1.3401,-1.8592,9.1811;-1.7303,-2.575,9.9348;-.6375,-1.1931,9.7226;-.5674,-2.6295,8.1121;-.1242,-1.9046,7.4053;-1.2765,-3.2251,7.5082;.5303,-3.5319,8.6742;.0836,-4.2677,9.3714;1.2287,-2.924,9.282;1.3136,-4.2725,7.592;1.7996,-3.5603,6.901;2.1001,-4.9197,8.0217;.6429,-4.9086,6.9865;-2.7423,-1.3309,5.7589;-2.1138,.0097,7.5997;-1.3766,.7609,7.9103;-7.3695,.7152,6.5688;-7.1352,.3093,5.5682;-8.287,1.3262,6.4818;-7.5968,-.1445,7.226;-6.1955,1.5279,7.1094;-5.9953,2.3909,6.4496;-6.4618,1.9511,8.0985;-4.9058,.7116,7.2239;-4.665,.2644,6.2439;-5.046,-.1309,7.9238;-3.7443,1.5867,7.6897;-3.4365,2.6135,7.0805;-3.5569,1.5239,8.7948;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723961588536</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">0.000984503082 0.000160548243 0.026436485181 0.008524243593</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">-0.007065147 -0.000151946 0.000127716 0.000162515 0.000380540 0.000446147 0.000981729 0.001229665 0.001313274 0.001468528 0.001620294 0.002133629 0.002759510 0.003141309 0.003431858 0.004324639 0.004830298 0.004878005 0.007011034 0.007721517 0.009926282 0.010353183 0.013403798 0.015947882 0.019049194 0.019675936 0.021276924 0.022491877 0.026064453 0.026888310 0.028958068 0.030765566 0.032028854 0.032350655 0.034684557 0.041076189 0.041253387 0.043087471 0.045345562 0.049195629 0.050141840 0.050725525 0.050980322 0.051072110 0.053220471 0.053592674 0.058275238 0.059866330 0.062708656 0.065001153 0.070292846 0.072173149 0.074655703 0.075434056 0.076693368 0.078105748 0.078818920 0.080257621 0.081512144 0.085917028 0.092275292 0.101786716 0.103435463 0.107429242 0.109391681 0.112455566 0.113436721 0.114625399 0.118296546 0.131569372 0.134194777 0.136424060 0.138214303 0.144935733 0.150580581 0.155838094 0.160837940 0.161350672 0.165608233 0.169339469 0.172101403 0.181586202 0.194772620 0.205570525 0.211958791 0.215292681 0.217551703 0.241549829 0.251486938 0.261418091 0.284430732 0.306375880 0.349679886 0.373201556 0.414884176 0.458934762 0.511528270 0.535254825 0.564643873 0.588091173 0.607035634 0.632843728 0.689920785 0.729261274 0.742177046 0.746300847 0.758858952 0.765837026 0.770385366 0.776038366 0.778579585 0.788092689 0.789007539 0.804402254 0.810848275 0.812129379 0.815313591 0.831750177 0.844284099 0.857576968 0.862995720 0.872123221 0.881571745 0.899505220 0.899816193 0.905778898 0.917277690 0.921262899 0.922969222 0.969662715 1.366014237 1.453502484</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50468954" y3="-0.61729861" z3="2.56139131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.13391472" y3="-1.16082609" z3="1.83183992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.07445423" y3="-1.35632098" z3="3.25738186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.68194863" y3="-0.13057959" z3="2.00166245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.3239682" y3="0.39793803" z3="3.35437717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0488691" y3="-0.15667562" z3="3.97158288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.90678583" y3="1.03498693" z3="2.65894755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49160561" y3="1.31941983" z3="4.25339745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16306568" y3="1.95855564" z3="4.85273205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90445299" y3="2.00228811" z3="3.60510143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.50930107" y3="0.64287662" z3="5.22571563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.97860829" y3="1.44083141" z3="5.77217309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74829957" y3="0.07432744" z3="4.6554835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1564596" y3="-0.33204397" z3="6.21626051">
                           <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>
                        <atom elementType="H" id="a17" x3="-3.03393286" y3="-0.56079015" z3="9.46883027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34114944" y3="-1.86161789" z3="9.17996145">
                           <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="a20" x3="-0.64108055" y3="-1.19315206" z3="9.72195857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56343674" y3="-2.6355762" z3="8.11727754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12083225" y3="-1.91342607" z3="7.40739537">
                           <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="a24" x3="0.53554777" y3="-3.53127997" z3="8.68752888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08966594" y3="-4.26370968" z3="9.38872478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23088819" y3="-2.91751612" z3="9.29288529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.32359262" y3="-4.27675528" z3="7.61215623">
                           <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="a30" x3="0.65656002" y3="-4.91921075" z3="7.0096778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74301008" y3="-1.33388523" z3="5.74985141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11191387" y3="0.00440163" z3="7.59164216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37370904" y3="0.75408443" z3="7.90232268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36911821" y3="0.7185351" z3="6.56613559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1337038" y3="0.32507532" z3="5.56018606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28913744" y3="1.32820852" z3="6.48642683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59368004" y3="-0.14973764" z3="7.21256861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19652321" y3="1.52689539" z3="7.11653585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.99906482" y3="2.39875331" z3="6.4699152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46296995" y3="1.93458245" z3="8.11108568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90504763" y3="0.71195362" z3="7.22060582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66637329" y3="0.26825536" z3="6.23669251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0414873" y3="-0.13499632" z3="7.91817462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74281711" y3="1.58580736" z3="7.68722132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43546602" y3="2.61420203" z3="7.07954613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55267838" y3="1.51990212" z3="8.7915228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.5047,-.6173,2.5614;-3.1339,-1.1608,1.8318;-2.0745,-1.3563,3.2574;-1.6819,-.1306,2.0017;-3.324,.3979,3.3544;-4.0489,-.1567,3.9716;-3.9068,1.035,2.6589;-2.4916,1.3194,4.2534;-3.1631,1.9586,4.8527;-1.9045,2.0023,3.6051;-1.5093,.6429,5.2257;-.9786,1.4408,5.7722;-.7483,.0743,4.6555;-2.1565,-.332,6.2163;-2.5034,-1.0297,8.6108;-3.2201,-1.7179,8.1266;-3.0339,-.5608,9.4688;-1.3411,-1.8616,9.18;-1.7338,-2.575,9.9347;-.6411,-1.1932,9.722;-.5634,-2.6356,8.1173;-.1208,-1.9134,7.4074;-1.2694,-3.2372,7.5154;.5355,-3.5313,8.6875;.0897,-4.2637,9.3887;1.2309,-2.9175,9.2929;1.3236,-4.2768,7.6122;1.8089,-3.5679,6.9173;2.1111,-4.9184,8.0482;.6566,-4.9192,7.0097;-2.743,-1.3339,5.7499;-2.1119,.0044,7.5916;-1.3737,.7541,7.9023;-7.3691,.7185,6.5661;-7.1337,.3251,5.5602;-8.2891,1.3282,6.4864;-7.5937,-.1497,7.2126;-6.1965,1.5269,7.1165;-5.9991,2.3988,6.4699;-6.463,1.9346,8.1111;-4.905,.712,7.2206;-4.6664,.2683,6.2367;-5.0415,-.135,7.9182;-3.7428,1.5858,7.6872;-3.4355,2.6142,7.0795;-3.5527,1.5199,8.7915;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723958088196</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">0.002165542502 0.000305479437 0.027697481079 0.008510882626</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">-0.007064875 -0.000407567 0.000140232 0.000175771 0.000325147 0.000439792 0.000945310 0.001228702 0.001310736 0.001436738 0.001619813 0.002142726 0.002770956 0.003144523 0.003456906 0.004325321 0.004829321 0.004876359 0.007042460 0.007725609 0.009946184 0.010352508 0.013404229 0.015947710 0.019048705 0.019676636 0.021278368 0.022493928 0.026211094 0.026888678 0.028970642 0.030769491 0.032028804 0.032350796 0.034685199 0.041076397 0.041267172 0.043088592 0.045357785 0.049196682 0.050143828 0.050725330 0.050995410 0.051094926 0.053220433 0.053596006 0.058273322 0.059866369 0.062707674 0.065009953 0.070294084 0.072179525 0.074657154 0.075438085 0.076692561 0.078113597 0.078818658 0.080258190 0.081514447 0.085924915 0.092276076 0.101787068 0.103435644 0.107430216 0.109391785 0.112471388 0.113436836 0.114626746 0.118298370 0.131569358 0.134209769 0.136447144 0.138214347 0.144982756 0.150580194 0.155838405 0.160836327 0.161350024 0.165607896 0.169341407 0.172101494 0.181587112 0.194773222 0.205588898 0.211972038 0.215290926 0.217554153 0.241550353 0.251516575 0.261419289 0.284431712 0.306377635 0.349679883 0.373219313 0.414885614 0.458934570 0.511529284 0.535316706 0.564643885 0.588091391 0.607420657 0.632844438 0.689920770 0.729274644 0.742176960 0.746300801 0.758858903 0.765837040 0.770384896 0.776047377 0.778663905 0.788092919 0.789017236 0.804402311 0.810855233 0.812162149 0.815323337 0.831750161 0.844284817 0.857620932 0.862997670 0.872123075 0.881577586 0.899504512 0.899816978 0.905779087 0.917279190 0.921279243 0.922970412 0.969669847 1.366114964 1.453516279</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="-2.51966664" y3="-0.61492852" z3="2.55830448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.15244442" y3="-1.15397842" z3="1.82853753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.09101696" y3="-1.35757231" z3="3.25137646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.69605081" y3="-0.12991335" z3="1.99833039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.33340607" y3="0.40136745" z3="3.35546836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0593277" y3="-0.15200323" z3="3.97261537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.91485426" y3="1.04258367" z3="2.66272489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49574654" y3="1.31731066" z3="4.25521552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16386747" y3="1.95782442" z3="4.85669193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90714028" y3="1.99941757" z3="3.60739775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51434485" y3="0.63508645" z3="5.22444755">
                           <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="-0.75602887" y3="0.06564162" z3="4.65170864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16276664" y3="-0.34028883" z3="6.2138447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50699831" y3="-1.04259768" z3="8.6072856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22061259" y3="-1.73178986" z3="8.12005485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04157373" y3="-0.57537381" z3="9.46384532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34443971" y3="-1.87096929" z3="9.18000006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73708689" y3="-2.58683888" z3="9.93241561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64924234" y3="-1.20014096" z3="9.72547687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55898477" y3="-2.63981908" z3="8.11919427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11838319" y3="-1.91467302" z3="7.4109719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.25932624" y3="-3.24593253" z3="7.51496029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54348798" y3="-3.52856622" z3="8.69366391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09881572" y3="-4.2651128" z3="9.39161448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23108578" y3="-2.91024422" z3="9.30369587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34320547" y3="-4.26708508" z3="7.62169916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.82732506" y3="-3.55374448" z3="6.9303459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.13315001" y3="-4.90318976" z3="8.06170899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.6842575" y3="-4.91428577" z3="7.01467081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.75559749" y3="-1.33814596" z3="5.74534405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11280587" y3="-0.00846363" z3="7.58971667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37327146" y3="0.74011129" z3="7.90106609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36616027" y3="0.73299194" z3="6.55753562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1305487" y3="0.34111831" z3="5.55189711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28143032" y3="1.34780086" z3="6.47727183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5975621" y3="-0.13552182" z3="7.20192622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19147906" y3="1.53524493" z3="7.1123288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.98529506" y3="2.40421333" z3="6.46110701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46066541" y3="1.95009577" z3="8.10501148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90513157" y3="0.71283294" z3="7.22235229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66665144" y3="0.27296659" z3="6.23959627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04798416" y3="-0.13427141" z3="7.91508675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74049844" y3="1.58109151" z3="7.69242772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.42844898" y3="2.60950489" z3="7.08922714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.54820418" y3="1.50861174" z3="8.79588189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.5197,-.6149,2.5583;-3.1524,-1.154,1.8285;-2.091,-1.3576,3.2514;-1.6961,-.1299,1.9983;-3.3334,.4014,3.3555;-4.0593,-.152,3.9726;-3.9149,1.0426,2.6627;-2.4957,1.3173,4.2552;-3.1639,1.9578,4.8567;-1.9071,1.9994,3.6074;-1.5143,.6351,5.2244;-.9803,1.4301,5.7718;-.756,.0656,4.6517;-2.1628,-.3403,6.2138;-2.507,-1.0426,8.6073;-3.2206,-1.7318,8.1201;-3.0416,-.5754,9.4638;-1.3444,-1.871,9.18;-1.7371,-2.5868,9.9324;-.6492,-1.2001,9.7255;-.559,-2.6398,8.1192;-.1184,-1.9147,7.411;-1.2593,-3.2459,7.515;.5435,-3.5286,8.6937;.0988,-4.2651,9.3916;1.2311,-2.9102,9.3037;1.3432,-4.2671,7.6217;1.8273,-3.5537,6.9303;2.1332,-4.9032,8.0617;.6843,-4.9143,7.0147;-2.7556,-1.3381,5.7453;-2.1128,-.0085,7.5897;-1.3733,.7401,7.9011;-7.3662,.733,6.5575;-7.1305,.3411,5.5519;-8.2814,1.3478,6.4773;-7.5976,-.1355,7.2019;-6.1915,1.5352,7.1123;-5.9853,2.4042,6.4611;-6.4607,1.9501,8.105;-4.9051,.7128,7.2224;-4.6667,.273,6.2396;-5.048,-.1343,7.9151;-3.7405,1.5811,7.6924;-3.4284,2.6095,7.0892;-3.5482,1.5086,8.7959;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723952732277</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">0.002924843718 0.000377215837 0.026252554547 0.008505606579</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">-0.007067714 -0.000237097 0.000139686 0.000172728 0.000325161 0.000440686 0.000940411 0.001232691 0.001310745 0.001436410 0.001620359 0.002143353 0.002770281 0.003150507 0.003486887 0.004330115 0.004830121 0.004876319 0.007067550 0.007726978 0.009950679 0.010353249 0.013404214 0.015948393 0.019050926 0.019677217 0.021279253 0.022497238 0.026544632 0.026888811 0.028987620 0.030772487 0.032028869 0.032350763 0.034686635 0.041079846 0.041297315 0.043090296 0.045377635 0.049197635 0.050146150 0.050726891 0.051008796 0.051127685 0.053220585 0.053599792 0.058273187 0.059866381 0.062709706 0.065016787 0.070295144 0.072187552 0.074657955 0.075444853 0.076692638 0.078113722 0.078818721 0.080258181 0.081520440 0.085931030 0.092276869 0.101788094 0.103435758 0.107430284 0.109391846 0.112484677 0.113436926 0.114627311 0.118298629 0.131569374 0.134229266 0.136494779 0.138215289 0.145025198 0.150580108 0.155838567 0.160838417 0.161356530 0.165607907 0.169347348 0.172103077 0.181587676 0.194775662 0.205597500 0.211982610 0.215291909 0.217573148 0.241559362 0.251522494 0.261418545 0.284440262 0.306384127 0.349680237 0.373260019 0.414892975 0.458934543 0.511531655 0.535441283 0.564644107 0.588091668 0.608278915 0.632846192 0.689921980 0.729277878 0.742177178 0.746301265 0.758860315 0.765837252 0.770386869 0.776058729 0.778868318 0.788093994 0.789044014 0.804403705 0.810859367 0.812186232 0.815330478 0.831750389 0.844288757 0.857680722 0.863000985 0.872123320 0.881579626 0.899506759 0.899817435 0.905779199 0.917279123 0.921294010 0.922982755 0.969668954 1.366318590 1.453516149</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="-2.53176121" y3="-0.61319877" z3="2.55556065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.16747712" y3="-1.14880141" z3="1.82584932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.10360738" y3="-1.35857267" z3="3.2459468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.70812837" y3="-0.12890054" z3="1.9950162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.3411208" y3="0.40312367" z3="3.35710474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.06693001" y3="-0.15015926" z3="3.97448229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.92268991" y3="1.04742027" z3="2.66742512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4990882" y3="1.31467731" z3="4.25717738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16388013" y3="1.95572" z3="4.86181212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90991075" y3="1.99660174" z3="3.60972079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51756721" y3="0.62724921" z3="5.22266081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98015213" y3="1.41924342" z3="5.7712123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.76220281" y3="0.05692356" z3="4.64678883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16742641" y3="-0.34859054" z3="6.21054676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51275381" y3="-1.05525837" z3="8.60235104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22315002" y3="-1.7453308" z3="8.11158754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.05169697" y3="-0.59002609" z3="9.45726151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35045852" y3="-1.8814689" z3="9.17977659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74443752" y3="-2.59944289" z3="9.92946476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66000552" y3="-1.20920618" z3="9.72943537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.5570187" y3="-2.64658504" z3="8.12240689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.1222709" y3="-1.91930267" z3="7.41280417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.25103296" y3="-3.26105265" z3="7.51941976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5530577" y3="-3.52401317" z3="8.69985138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11492808" y3="-4.26422359" z3="9.39786061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23358074" y3="-2.89837153" z3="9.31014238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36174766" y3="-4.25536039" z3="7.62985543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83997988" y3="-3.53765289" z3="6.93918198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.15712587" y3="-4.8835107" z3="8.07147373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.71051005" y3="-4.90917693" z3="7.02188999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76169001" y3="-1.34434942" z3="5.74077606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11680646" y3="-0.01916441" z3="7.58706753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37372593" y3="0.72495991" z3="7.89956228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3650389" y3="0.75085142" z3="6.54994162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.12757899" y3="0.35780648" z3="5.54434211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27720715" y3="1.37137622" z3="6.46591346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60370951" y3="-0.11725263" z3="7.19252537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.18733694" y3="1.54483553" z3="7.11015187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.97650964" y3="2.41740912" z3="6.46873071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45469932" y3="1.95109939" z3="8.10436226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90525496" y3="0.71620044" z3="7.21980236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66565819" y3="0.26997876" z3="6.23699119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05333664" y3="-0.12991728" z3="7.91630997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.73644722" y3="1.57705155" z3="7.6939782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.41897408" y3="2.60654846" z3="7.09427934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.5461575" y3="1.50026947" z3="8.79708668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.5318,-.6132,2.5556;-3.1675,-1.1488,1.8258;-2.1036,-1.3586,3.2459;-1.7081,-.1289,1.995;-3.3411,.4031,3.3571;-4.0669,-.1502,3.9745;-3.9227,1.0474,2.6674;-2.4991,1.3147,4.2572;-3.1639,1.9557,4.8618;-1.9099,1.9966,3.6097;-1.5176,.6272,5.2227;-.9802,1.4192,5.7712;-.7622,.0569,4.6468;-2.1674,-.3486,6.2105;-2.5128,-1.0553,8.6024;-3.2232,-1.7453,8.1116;-3.0517,-.59,9.4573;-1.3505,-1.8815,9.1798;-1.7444,-2.5994,9.9295;-.66,-1.2092,9.7294;-.557,-2.6466,8.1224;-.1223,-1.9193,7.4128;-1.251,-3.2611,7.5194;.5531,-3.524,8.6999;.1149,-4.2642,9.3979;1.2336,-2.8984,9.3101;1.3617,-4.2554,7.6299;1.84,-3.5377,6.9392;2.1571,-4.8835,8.0715;.7105,-4.9092,7.0219;-2.7617,-1.3443,5.7408;-2.1168,-.0192,7.5871;-1.3737,.725,7.8996;-7.365,.7509,6.5499;-7.1276,.3578,5.5443;-8.2772,1.3714,6.4659;-7.6037,-.1173,7.1925;-6.1873,1.5448,7.1102;-5.9765,2.4174,6.4687;-6.4547,1.9511,8.1044;-4.9053,.7162,7.2198;-4.6657,.27,6.237;-5.0533,-.1299,7.9163;-3.7364,1.5771,7.694;-3.419,2.6065,7.0943;-3.5462,1.5003,8.7971;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723946123126</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">0.003213593386 0.000353274025 0.023525978114 0.006840783373</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">-0.007077530 -0.000350386 0.000139201 0.000185475 0.000319271 0.000441287 0.000939629 0.001230877 0.001310614 0.001440724 0.001621181 0.002147269 0.002772777 0.003149665 0.003488246 0.004334137 0.004832367 0.004876485 0.007080827 0.007727060 0.009952557 0.010355395 0.013404348 0.015949218 0.019054579 0.019677455 0.021280638 0.022500239 0.026888348 0.027027634 0.029018773 0.030776012 0.032028997 0.032351044 0.034688491 0.041089968 0.041362973 0.043092181 0.045400544 0.049198762 0.050146890 0.050726804 0.051012987 0.051169336 0.053220760 0.053603613 0.058273015 0.059866439 0.062710026 0.065019055 0.070296048 0.072192750 0.074660487 0.075448080 0.076692670 0.078114716 0.078818827 0.080258163 0.081526209 0.085936467 0.092277465 0.101788555 0.103435907 0.107430619 0.109392010 0.112489979 0.113437015 0.114627509 0.118298780 0.131569641 0.134256535 0.136560456 0.138217783 0.145046538 0.150581524 0.155841652 0.160850472 0.161371602 0.165608447 0.169349551 0.172104972 0.181588416 0.194775785 0.205597131 0.211984587 0.215291563 0.217573812 0.241564013 0.251529910 0.261417754 0.284440000 0.306383774 0.349681378 0.373295866 0.414894815 0.458935206 0.511531831 0.535567092 0.564644142 0.588092094 0.609398099 0.632848146 0.689923474 0.729281215 0.742177391 0.746301931 0.758860390 0.765837811 0.770387837 0.776066915 0.779017663 0.788094301 0.789065544 0.804403697 0.810859738 0.812194803 0.815335951 0.831750637 0.844291041 0.857692937 0.863001079 0.872123290 0.881581633 0.899509825 0.899820120 0.905779423 0.917279193 0.921299407 0.922983904 0.969669060 1.366403422 1.453517663</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="-2.53935026" y3="-0.61146447" z3="2.55076214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.17775003" y3="-1.14336825" z3="1.82063965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.11307789" y3="-1.35979373" z3="3.23915324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.71461332" y3="-0.12890552" z3="1.99028326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.34434842" y3="0.40607512" z3="3.35525319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.07125094" y3="-0.145969" z3="3.97248056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.92438931" y3="1.05384467" z3="2.66745694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49811288" y3="1.31288335" z3="4.25631064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1603564" y3="1.95529707" z3="4.86229676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90702225" y3="1.99387512" z3="3.60957304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51845359" y3="0.61998898" z3="5.21974287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.97725643" y3="1.40898512" z3="5.76903556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.76575001" y3="0.04791839" z3="4.64217764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1711575" y3="-0.35523188" z3="6.206612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51624346" y3="-1.06443926" z3="8.59776266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22492028" y3="-1.75464343" z3="8.10456545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.05834553" y3="-0.59931597" z3="9.45095331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35505051" y3="-1.88905024" z3="9.17928305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74999751" y3="-2.60719627" z3="9.92818827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66736203" y3="-1.21524363" z3="9.73047446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55707142" y3="-2.65287371" z3="8.1245878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12832475" y3="-1.92520012" z3="7.41180066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.24709394" y3="-3.27498435" z3="7.52465312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56003131" y3="-3.51915753" z3="8.70537483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12827013" y3="-4.25988665" z3="9.40674405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2353575" y3="-2.88521588" z3="9.31269786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37475879" y3="-4.24816231" z3="7.6386816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.8454058" y3="-3.52934564" z3="6.94398585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.17650891" y3="-4.8661671" z3="8.08308913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.72953881" y3="-4.91138236" z3="7.03465852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.77086774" y3="-1.34751853" z3="5.73495884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1163424" y3="-0.02941586" z3="7.58339926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37282373" y3="0.71424276" z3="7.89657588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36498716" y3="0.76174006" z3="6.54693727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1270183" y3="0.38133245" z3="5.53722089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.27643024" y3="1.38329075" z3="6.47021341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60483085" y3="-0.11324847" z3="7.17837227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.1873919" y3="1.54887884" z3="7.11731839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.97280539" y3="2.42389976" z3="6.47758904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45887707" y3="1.953918" z3="8.11382486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90628555" y3="0.7173497" z3="7.22235497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67116091" y3="0.28201957" z3="6.23666949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05306485" y3="-0.13356918" z3="7.90999024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.73631161" y3="1.57601663" z3="7.69648367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.41722627" y3="2.60498961" z3="7.09798147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.54011745" y3="1.49465962" z3="8.79872016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.5394,-.6115,2.5508;-3.1778,-1.1434,1.8206;-2.1131,-1.3598,3.2392;-1.7146,-.1289,1.9903;-3.3443,.4061,3.3553;-4.0713,-.146,3.9725;-3.9244,1.0538,2.6675;-2.4981,1.3129,4.2563;-3.1604,1.9553,4.8623;-1.907,1.9939,3.6096;-1.5185,.62,5.2197;-.9773,1.409,5.769;-.7658,.0479,4.6422;-2.1712,-.3552,6.2066;-2.5162,-1.0644,8.5978;-3.2249,-1.7546,8.1046;-3.0583,-.5993,9.451;-1.3551,-1.8891,9.1793;-1.75,-2.6072,9.9282;-.6674,-1.2152,9.7305;-.5571,-2.6529,8.1246;-.1283,-1.9252,7.4118;-1.2471,-3.275,7.5247;.56,-3.5192,8.7054;.1283,-4.2599,9.4067;1.2354,-2.8852,9.3127;1.3748,-4.2482,7.6387;1.8454,-3.5293,6.944;2.1765,-4.8662,8.0831;.7295,-4.9114,7.0347;-2.7709,-1.3475,5.735;-2.1163,-.0294,7.5834;-1.3728,.7142,7.8966;-7.365,.7617,6.5469;-7.127,.3813,5.5372;-8.2764,1.3833,6.4702;-7.6048,-.1132,7.1784;-6.1874,1.5489,7.1173;-5.9728,2.4239,6.4776;-6.4589,1.9539,8.1138;-4.9063,.7173,7.2224;-4.6712,.282,6.2367;-5.0531,-.1336,7.91;-3.7363,1.576,7.6965;-3.4172,2.605,7.098;-3.5401,1.4947,8.7987;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723939209628</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">0.003132172974 0.000331443731 0.025313985043 0.008496756107</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">-0.007113501 -0.000546707 0.000138316 0.000198527 0.000295649 0.000441878 0.000939606 0.001236560 0.001310668 0.001452239 0.001623655 0.002162721 0.002782301 0.003152725 0.003488609 0.004337952 0.004836079 0.004878991 0.007084076 0.007727109 0.009952142 0.010357728 0.013406258 0.015950551 0.019057351 0.019678162 0.021285640 0.022504438 0.026888545 0.027735352 0.029085656 0.030783587 0.032029371 0.032351132 0.034690592 0.041102060 0.041513250 0.043095385 0.045430171 0.049199630 0.050147293 0.050727189 0.051014632 0.051197047 0.053220788 0.053603594 0.058272655 0.059866491 0.062710494 0.065020414 0.070298354 0.072193066 0.074670683 0.075449200 0.076692814 0.078115051 0.078818872 0.080258502 0.081536604 0.085945807 0.092277908 0.101788834 0.103436026 0.107431208 0.109393105 0.112490988 0.113437250 0.114627531 0.118299600 0.131569675 0.134291230 0.136654565 0.138219392 0.145059740 0.150586070 0.155849393 0.160870393 0.161416923 0.165613072 0.169352072 0.172107550 0.181590667 0.194775907 0.205603352 0.211984961 0.215291754 0.217580172 0.241563503 0.251541892 0.261416955 0.284439887 0.306383998 0.349684470 0.373359926 0.414899847 0.458935428 0.511532819 0.535692345 0.564644492 0.588094150 0.611128586 0.632848675 0.689926005 0.729284901 0.742178101 0.746302465 0.758860481 0.765838425 0.770388562 0.776083327 0.779220334 0.788095154 0.789082548 0.804404688 0.810860122 0.812195146 0.815338624 0.831750608 0.844291076 0.857693030 0.863001037 0.872123251 0.881585085 0.899510993 0.899821860 0.905779392 0.917279182 0.921305113 0.922984782 0.969669889 1.366429216 1.453541087</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="-2.52741403" y3="-0.61445247" z3="2.55622743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.16204463" y3="-1.15129011" z3="1.82649313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.09910692" y3="-1.35883922" z3="3.24756537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.70381335" y3="-0.12986978" z3="1.99588453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.33836096" y3="0.40178723" z3="3.35624293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.06414761" y3="-0.151562" z3="3.97356611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.91982643" y3="1.04504384" z3="2.66549354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49788173" y3="1.31477581" z3="4.25631555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16393968" y3="1.95551786" z3="4.85981923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90891827" y3="1.99688189" z3="3.60883088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51651339" y3="0.62901422" z3="5.22305813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98012555" y3="1.42193263" z3="5.7712634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.76013563" y3="0.05906857" z3="4.64823166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16610867" y3="-0.34668072" z3="6.21135861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51128802" y3="-1.05220258" z3="8.60356843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22307733" y3="-1.74148108" z3="8.11368894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04885693" y3="-0.58596396" z3="9.45884877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3494965" y3="-1.87963398" z3="9.17981037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74341442" y3="-2.5969699" z3="9.93007697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65758526" y3="-1.20806065" z3="9.72839966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55849485" y3="-2.64569265" z3="8.12140513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12349079" y3="-1.91896547" z3="7.4114631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.25418884" y3="-3.25872573" z3="7.51895231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55080551" y3="-3.52468464" z3="8.69771497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11239761" y3="-4.26397243" z3="9.39647338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2328885" y3="-2.89993846" z3="9.30695448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.3570368" y3="-4.25747743" z3="7.62714714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83498548" y3="-3.54074426" z3="6.93530555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.15225217" y3="-4.8861732" z3="8.06809661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.70422482" y3="-4.91084072" z3="7.02063564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76096707" y3="-1.34253827" z3="5.74164525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11466635" y3="-0.01731033" z3="7.58762377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37315437" y3="0.72867263" z3="7.89992548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36535439" y3="0.74678818" z3="6.55164952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.12747505" y3="0.35692874" z3="5.54543555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.2785067" y3="1.36535465" z3="6.4697328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60230486" y3="-0.12267136" z3="7.19203598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.18916386" y3="1.542155" z3="7.1131512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.97849005" y3="2.41325751" z3="6.46756245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45958071" y3="1.95279283" z3="8.1069014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90569868" y3="0.71521287" z3="7.22295994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66806869" y3="0.27370977" z3="6.23985116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05118353" y3="-0.13195935" z3="7.91625901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.73827147" y3="1.57915522" z3="7.69434304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.42302336" y3="2.60771821" z3="7.09258017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.54442078" y3="1.50338932" z3="8.79733959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.5274,-.6145,2.5562;-3.162,-1.1513,1.8265;-2.0991,-1.3588,3.2476;-1.7038,-.1299,1.9959;-3.3384,.4018,3.3562;-4.0641,-.1516,3.9736;-3.9198,1.045,2.6655;-2.4979,1.3148,4.2563;-3.1639,1.9555,4.8598;-1.9089,1.9969,3.6088;-1.5165,.629,5.2231;-.9801,1.4219,5.7713;-.7601,.0591,4.6482;-2.1661,-.3467,6.2114;-2.5113,-1.0522,8.6036;-3.2231,-1.7415,8.1137;-3.0489,-.586,9.4588;-1.3495,-1.8796,9.1798;-1.7434,-2.597,9.9301;-.6576,-1.2081,9.7284;-.5585,-2.6457,8.1214;-.1235,-1.919,7.4115;-1.2542,-3.2587,7.519;.5508,-3.5247,8.6977;.1124,-4.264,9.3965;1.2329,-2.8999,9.307;1.357,-4.2575,7.6271;1.835,-3.5407,6.9353;2.1523,-4.8862,8.0681;.7042,-4.9108,7.0206;-2.761,-1.3425,5.7416;-2.1147,-.0173,7.5876;-1.3732,.7287,7.8999;-7.3654,.7468,6.5516;-7.1275,.3569,5.5454;-8.2785,1.3654,6.4697;-7.6023,-.1227,7.192;-6.1892,1.5422,7.1132;-5.9785,2.4133,6.4676;-6.4596,1.9528,8.1069;-4.9057,.7152,7.223;-4.6681,.2737,6.2399;-5.0512,-.132,7.9163;-3.7383,1.5792,7.6943;-3.423,2.6077,7.0926;-3.5444,1.5034,8.7973;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723953070742</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">0.001587647766 0.000166438471 0.031805168872 0.008520604377</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">-0.007209968 -0.000799822 0.000106044 0.000145749 0.000267234 0.000439655 0.000932917 0.001239509 0.001308629 0.001450778 0.001610217 0.002142532 0.002789014 0.003156280 0.003483092 0.004340312 0.004835934 0.004881543 0.007069525 0.007726674 0.009943970 0.010364511 0.013408194 0.015950719 0.019063755 0.019678193 0.021290583 0.022509570 0.026888557 0.028645738 0.029684889 0.030820870 0.032030779 0.032350654 0.034696418 0.041112435 0.041900765 0.043106233 0.045512426 0.049203330 0.050148636 0.050728621 0.051014758 0.051267610 0.053220725 0.053606038 0.058273254 0.059866575 0.062708853 0.065018948 0.070301926 0.072189330 0.074696871 0.075452308 0.076692755 0.078113408 0.078819586 0.080259044 0.081556007 0.085962176 0.092279451 0.101789111 0.103436749 0.107431847 0.109394389 0.112491316 0.113437195 0.114627441 0.118301391 0.131569924 0.134347512 0.136853186 0.138229604 0.145078837 0.150603201 0.155867587 0.160921817 0.161529613 0.165622044 0.169356204 0.172116675 0.181593800 0.194776333 0.205627829 0.211985246 0.215292676 0.217590661 0.241571283 0.251556164 0.261418155 0.284443069 0.306386737 0.349692279 0.373509218 0.414907436 0.458935539 0.511535273 0.535963449 0.564645670 0.588096409 0.615209778 0.632849254 0.689931059 0.729289904 0.742178945 0.746303838 0.758860399 0.765839199 0.770392426 0.776107950 0.779728760 0.788096464 0.789108334 0.804406102 0.810865411 0.812199879 0.815340880 0.831750648 0.844290823 0.857695122 0.863001248 0.872123549 0.881588530 0.899514579 0.899826291 0.905779521 0.917279508 0.921329600 0.922992201 0.969672287 1.366462908 1.453586980</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="-2.51587736" y3="-0.61340074" z3="2.55086955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.14859477" y3="-1.14909738" z3="1.81860913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.09149442" y3="-1.3588051" z3="3.24371263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.68908516" y3="-0.13027223" z3="1.99376936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.32843525" y3="0.40427506" z3="3.34765456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.05724756" y3="-0.14805172" z3="3.96243852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.90634624" y3="1.0482492" z3="2.65448606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49012947" y3="1.31632194" z3="4.25072896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15762436" y3="1.95818781" z3="4.85153908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89755245" y3="1.99734468" z3="3.60540538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51368405" y3="0.62912589" z3="5.22120088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.97683338" y3="1.42125534" z3="5.77017204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.75693907" y3="0.05652964" z3="4.64935179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1682466" y3="-0.34407679" z3="6.20879013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51242871" y3="-1.04816096" z3="8.60207269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22419247" y3="-1.73833691" z3="8.11341564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04948506" y3="-0.58119434" z3="9.45727844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34997408" y3="-1.87459911" z3="9.17845164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74229332" y3="-2.58749114" z3="9.93378767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65500807" y3="-1.20139606" z3="9.72116185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56403501" y3="-2.64764542" z3="8.12135226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13478842" y3="-1.92597084" z3="7.40272529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.26226629" y3="-3.26714716" z3="7.5283049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55042351" y3="-3.51969758" z3="8.69838925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11819556" y3="-4.25128962" z3="9.40908923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23706764" y3="-2.88770292" z3="9.29503121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34836171" y3="-4.26421393" z3="7.62966181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.81776208" y3="-3.55529867" z3="6.92394745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.14943478" y3="-4.88497555" z3="8.07136493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.69159421" y3="-4.92724952" z3="7.03788242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76466296" y3="-1.33888966" z3="5.73917025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11696947" y3="-0.01366512" z3="7.58515309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.3743972" y3="0.7313261" z3="7.89672986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37041317" y3="0.74095124" z3="6.56463658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.13925126" y3="0.36863148" z3="5.54953656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28984699" y3="1.352976" z3="6.50153797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59288762" y3="-0.14134576" z3="7.19382712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19541026" y3="1.53751855" z3="7.12700409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.9956016" y3="2.41915291" z3="6.49424326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45846165" y3="1.92907124" z3="8.12818942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90648283" y3="0.71684824" z3="7.2176046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67059381" y3="0.28411495" z3="6.22784763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04373034" y3="-0.13788354" z3="7.90525676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74031104" y3="1.58073552" z3="7.69085329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.42577735" y3="2.61013799" z3="7.09002952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.54944917" y3="1.50556022" z3="8.79362351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.5159,-.6134,2.5509;-3.1486,-1.1491,1.8186;-2.0915,-1.3588,3.2437;-1.6891,-.1303,1.9938;-3.3284,.4043,3.3477;-4.0572,-.1481,3.9624;-3.9063,1.0482,2.6545;-2.4901,1.3163,4.2507;-3.1576,1.9582,4.8515;-1.8976,1.9973,3.6054;-1.5137,.6291,5.2212;-.9768,1.4213,5.7702;-.7569,.0565,4.6494;-2.1682,-.3441,6.2088;-2.5124,-1.0482,8.6021;-3.2242,-1.7383,8.1134;-3.0495,-.5812,9.4573;-1.35,-1.8746,9.1785;-1.7423,-2.5875,9.9338;-.655,-1.2014,9.7212;-.564,-2.6476,8.1214;-.1348,-1.926,7.4027;-1.2623,-3.2671,7.5283;.5504,-3.5197,8.6984;.1182,-4.2513,9.4091;1.2371,-2.8877,9.295;1.3484,-4.2642,7.6297;1.8178,-3.5553,6.9239;2.1494,-4.885,8.0714;.6916,-4.9272,7.0379;-2.7647,-1.3389,5.7392;-2.117,-.0137,7.5852;-1.3744,.7313,7.8967;-7.3704,.741,6.5646;-7.1393,.3686,5.5495;-8.2898,1.353,6.5015;-7.5929,-.1413,7.1938;-6.1954,1.5375,7.127;-5.9956,2.4192,6.4942;-6.4585,1.9291,8.1282;-4.9065,.7168,7.2176;-4.6706,.2841,6.2278;-5.0437,-.1379,7.9053;-3.7403,1.5807,7.6909;-3.4258,2.6101,7.09;-3.5494,1.5056,8.7936;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723949358699</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">0.003769741522 0.000369367929 0.024753444376 0.008502276028</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">-0.007215765 -0.000029755 0.000115671 0.000178968 0.000294374 0.000449652 0.000932635 0.001239364 0.001310132 0.001477685 0.001617815 0.002145805 0.002790552 0.003160158 0.003506705 0.004341978 0.004836032 0.004881544 0.007071922 0.007728447 0.009944237 0.010366616 0.013408121 0.015951126 0.019063794 0.019678157 0.021292829 0.022509845 0.026888574 0.028680430 0.029787630 0.030835692 0.032031412 0.032350952 0.034696386 0.041113866 0.041968862 0.043107346 0.045522314 0.049204063 0.050148903 0.050728536 0.051015754 0.051289069 0.053220827 0.053607087 0.058273427 0.059867006 0.062708314 0.065020663 0.070302770 0.072189178 0.074703691 0.075452870 0.076692872 0.078114133 0.078819671 0.080261452 0.081557041 0.085964988 0.092280646 0.101789310 0.103437035 0.107432264 0.109394324 0.112493524 0.113437250 0.114627436 0.118301430 0.131569940 0.134355999 0.136889530 0.138231599 0.145085673 0.150604228 0.155869800 0.160928681 0.161544409 0.165622294 0.169356944 0.172118091 0.181596487 0.194776231 0.205656449 0.211994410 0.215292712 0.217598794 0.241574137 0.251564562 0.261420435 0.284444147 0.306388233 0.349692351 0.373528472 0.414907616 0.458935596 0.511535529 0.536015423 0.564646485 0.588096387 0.616780288 0.632851617 0.689931135 0.729290505 0.742178934 0.746304091 0.758860368 0.765839358 0.770392986 0.776108936 0.779851672 0.788096419 0.789108982 0.804406373 0.810866357 0.812201008 0.815342643 0.831751793 0.844292127 0.857695137 0.863001909 0.872124020 0.881596517 0.899518647 0.899826620 0.905780733 0.917279655 0.921335586 0.922992348 0.969696746 1.366464381 1.453594151</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="-2.49859969" y3="-0.61643865" z3="2.55461842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.12557064" y3="-1.15812781" z3="1.82186925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.07203072" y3="-1.35688539" z3="3.25119919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.67311763" y3="-0.12994485" z3="1.99882657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31967664" y3="0.3984636" z3="3.34593936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.04659315" y3="-0.15639065" z3="3.96046252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89958452" y3="1.03669011" z3="2.64926788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.48931277" y3="1.31804078" z3="4.24866553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.162105" y3="1.95709564" z3="4.84647335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.89969634" y3="2.00130567" z3="3.60299282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51064682" y3="0.63934834" z3="5.22293909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98074014" y3="1.4359749" z3="5.77191789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74851645" y3="0.07117697" z3="4.65399165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16086594" y3="-0.33654691" z3="6.21070061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50831455" y3="-1.03851044" z3="8.60409084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22139965" y3="-1.72827329" z3="8.11692771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04364862" y3="-0.570703" z3="9.45980616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34620618" y3="-1.86670728" z3="9.17838775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73836817" y3="-2.5779157" z3="9.93549385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64815911" y3="-1.19451508" z3="9.71839097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56579208" y3="-2.64279618" z3="8.11934129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.1320989" y3="-1.92264699" z3="7.40196995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.26868742" y3="-3.25587224" z3="7.5253832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54289889" y3="-3.5243537" z3="8.69283312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10612268" y3="-4.25317624" z3="9.4035894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23639524" y3="-2.89883856" z3="9.28845978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.33163908" y3="-4.27451235" z3="7.62087384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.80702439" y3="-3.56877281" z3="6.91609277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.12715505" y3="-4.90475767" z3="8.05911113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.66684076" y3="-4.92921956" z3="7.02880304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.75070597" y3="-1.33519728" z3="5.7412578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11340192" y3="-0.00482814" z3="7.58632661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37531489" y3="0.74458234" z3="7.89879087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37572953" y3="0.72849126" z3="6.57747512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14911752" y3="0.35032933" z3="5.56424983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.2958707" y3="1.33887896" z3="6.51466074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59471148" y3="-0.14923823" z3="7.21358035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19977611" y3="1.53059264" z3="7.12948054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00640254" y3="2.40965692" z3="6.48908343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46107598" y3="1.92952672" z3="8.13038918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90726729" y3="0.71509109" z3="7.21665355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67413055" y3="0.28684277" z3="6.22651493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03886716" y3="-0.14038667" z3="7.90251928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74452814" y3="1.58582663" z3="7.68612798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43375558" y3="2.61407273" z3="7.08164696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55165839" y3="1.51402451" z3="8.78971214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4986,-.6164,2.5546;-3.1256,-1.1581,1.8219;-2.072,-1.3569,3.2512;-1.6731,-.1299,1.9988;-3.3197,.3985,3.3459;-4.0466,-.1564,3.9605;-3.8996,1.0367,2.6493;-2.4893,1.318,4.2487;-3.1621,1.9571,4.8465;-1.8997,2.0013,3.603;-1.5106,.6393,5.2229;-.9807,1.436,5.7719;-.7485,.0712,4.654;-2.1609,-.3365,6.2107;-2.5083,-1.0385,8.6041;-3.2214,-1.7283,8.1169;-3.0436,-.5707,9.4598;-1.3462,-1.8667,9.1784;-1.7384,-2.5779,9.9355;-.6482,-1.1945,9.7184;-.5658,-2.6428,8.1193;-.1321,-1.9226,7.402;-1.2687,-3.2559,7.5254;.5429,-3.5244,8.6928;.1061,-4.2532,9.4036;1.2364,-2.8988,9.2885;1.3316,-4.2745,7.6209;1.807,-3.5688,6.9161;2.1272,-4.9048,8.0591;.6668,-4.9292,7.0288;-2.7507,-1.3352,5.7413;-2.1134,-.0048,7.5863;-1.3753,.7446,7.8988;-7.3757,.7285,6.5775;-7.1491,.3503,5.5642;-8.2959,1.3389,6.5147;-7.5947,-.1492,7.2136;-6.1998,1.5306,7.1295;-6.0064,2.4097,6.4891;-6.4611,1.9295,8.1304;-4.9073,.7151,7.2167;-4.6741,.2868,6.2265;-5.0389,-.1404,7.9025;-3.7445,1.5858,7.6861;-3.4338,2.6141,7.0816;-3.5517,1.514,8.7897;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723959393396</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">0.001449197907 0.000168718908 0.032287340398 0.008517265079</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">-0.007209535 -0.000092806 0.000136419 0.000192969 0.000276201 0.000462599 0.000892377 0.001234888 0.001310472 0.001471030 0.001624024 0.002128474 0.002787925 0.003163539 0.003534226 0.004335256 0.004825028 0.004882435 0.007071193 0.007730454 0.009949056 0.010371021 0.013412469 0.015948262 0.019063537 0.019677244 0.021289859 0.022510178 0.026888570 0.028701132 0.029854339 0.030850438 0.032031925 0.032350590 0.034696443 0.041114293 0.042009385 0.043107899 0.045529124 0.049205545 0.050149612 0.050726249 0.051017018 0.051344085 0.053220803 0.053609986 0.058274224 0.059866413 0.062709900 0.065028229 0.070301890 0.072191184 0.074709363 0.075456990 0.076693499 0.078115599 0.078817632 0.080259927 0.081558894 0.085966011 0.092281808 0.101789017 0.103437035 0.107431282 0.109394110 0.112513866 0.113437094 0.114628189 0.118303099 0.131569885 0.134356413 0.136896013 0.138233691 0.145085979 0.150604198 0.155869865 0.160929277 0.161546807 0.165622637 0.169356452 0.172119722 0.181595249 0.194776398 0.205674638 0.212017337 0.215294996 0.217606416 0.241574784 0.251614070 0.261428500 0.284446677 0.306389509 0.349694032 0.373557706 0.414907876 0.458935947 0.511535884 0.536029554 0.564647025 0.588096959 0.617074168 0.632854731 0.689931842 0.729293758 0.742180109 0.746304365 0.758861969 0.765839583 0.770395031 0.776108979 0.779999462 0.788096477 0.789110873 0.804408015 0.810870016 0.812204317 0.815342167 0.831752227 0.844296326 0.857701092 0.863006114 0.872124183 0.881613336 0.899518210 0.899828203 0.905780782 0.917280076 0.921336504 0.922996632 0.969727343 1.366473476 1.453607813</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
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               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64992741" y3="-0.13324112" z3="2.00618483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30981161" y3="0.38728939" z3="3.34038798">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </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>
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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="0.09761873" y3="-4.25688375" z3="9.39259099">
                           <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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                        </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">8</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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.20205845" y3="1.53089365" z3="7.13071674">
                           <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="a40" x3="-6.4583407" y3="1.93383476" z3="8.13001244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90810259" y3="0.71770095" z3="7.21846195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67359164" y3="0.28583509" z3="6.22911118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03833656" y3="-0.13601215" z3="7.90730191">
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                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74627676" y3="1.59028133" z3="7.68628755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43641721" y3="2.61733909" z3="7.07913549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55600143" y3="1.52269308" z3="8.79005044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4754,-.6241,2.5583;-3.0933,-1.1734,1.8234;-2.0476,-1.3589,3.2602;-1.6499,-.1332,2.0062;-3.3098,.3873,3.3404;-4.0364,-.1711,3.9521;-3.8897,1.0187,2.6374;-2.4924,1.3162,4.2455;-3.1738,1.9516,4.8375;-1.9045,2.0026,3.6017;-1.5143,.6483,5.2277;-.9935,1.4509,5.7769;-.7444,.084,4.6651;-2.1628,-.3287,6.2154;-2.5067,-1.0312,8.6093;-3.2233,-1.7189,8.1242;-3.0374,-.563,9.4677;-1.3443,-1.8633,9.1777;-1.7354,-2.5748,9.9349;-.6424,-1.194,9.7164;-.5699,-2.6397,8.1145;-.1346,-1.9196,7.3981;-1.2769,-3.2479,7.5203;.5361,-3.5278,8.6833;.0976,-4.2569,9.3926;1.2333,-2.9072,9.2796;1.3197,-4.278,7.608;1.7963,-3.5723,6.904;2.1135,-4.9124,8.0433;.6512,-4.9285,7.0156;-2.7529,-1.328,5.7465;-2.1139,.0032,7.5915;-1.3764,.7533,7.9031;-7.3789,.7226,6.5889;-7.1546,.3364,5.5778;-8.301,1.3302,6.5244;-7.5934,-.1507,7.2322;-6.2021,1.5309,7.1307;-6.0126,2.4062,6.4852;-6.4583,1.9338,8.13;-4.9081,.7177,7.2185;-4.6736,.2858,6.2291;-5.0383,-.136,7.9073;-3.7463,1.5903,7.6863;-3.4364,2.6173,7.0791;-3.556,1.5227,8.7901;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723961678885</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">0.001179430070 0.000170381495 0.026915386452 0.008526025139</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">-0.007268284 -0.000090469 0.000072473 0.000123594 0.000175685 0.000471849 0.000691366 0.001218794 0.001310301 0.001513023 0.001613574 0.002091967 0.002774746 0.003180877 0.003628705 0.004331791 0.004779651 0.004876642 0.007075454 0.007776202 0.009942846 0.010420646 0.013415848 0.015949352 0.019065266 0.019679679 0.021290304 0.022514372 0.026887414 0.028707401 0.029860640 0.030858557 0.032031954 0.032354009 0.034699471 0.041114631 0.042036771 0.043107890 0.045527142 0.049208439 0.050150355 0.050726454 0.051018812 0.051339190 0.053220854 0.053608508 0.058272975 0.059866242 0.062709748 0.065058407 0.070303900 0.072193199 0.074706283 0.075459025 0.076691588 0.078130133 0.078814649 0.080256693 0.081522205 0.085965344 0.092281560 0.101789004 0.103437676 0.107432307 0.109394213 0.112527619 0.113437036 0.114627993 0.118305673 0.131570293 0.134357855 0.136902190 0.138234216 0.145094059 0.150605243 0.155867795 0.160929770 0.161543445 0.165621680 0.169367460 0.172118940 0.181595702 0.194776544 0.205692933 0.212024794 0.215290499 0.217604602 0.241558021 0.251601446 0.261448884 0.284451833 0.306386421 0.349697810 0.373554580 0.414902017 0.458938129 0.511536367 0.536049129 0.564649371 0.588096547 0.617266725 0.632853386 0.689934030 0.729299661 0.742178660 0.746304441 0.758859966 0.765839583 0.770393114 0.776105192 0.779903658 0.788096066 0.789117144 0.804406525 0.810869512 0.812199809 0.815338705 0.831752024 0.844296114 0.857706426 0.863009747 0.872123817 0.881632238 0.899514341 0.899834571 0.905780859 0.917278404 0.921327428 0.922993173 0.969773988 1.366472419 1.453605792</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="-2.46685926" y3="-0.62862725" z3="2.56601651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.0799803" y3="-1.18058591" z3="1.82912188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04092147" y3="-1.36107108" z3="3.27153653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63974951" y3="-0.13710146" z3="2.01699881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30682066" y3="0.38263333" z3="3.34227442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03519186" y3="-0.17548044" z3="3.95214704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88493303" y3="1.01125015" z3="2.63533595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49520797" y3="1.31527937" z3="4.24876032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18012161" y3="1.94883169" z3="4.83851784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.9078556" y3="2.00307755" z3="3.60584538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51702709" y3="0.65218301" z3="5.23412105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.00136797" y3="1.45723525" z3="5.78431023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74321734" y3="0.0908169" z3="4.67400684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.1634969" y3="-0.32707717" z3="6.22072645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50808649" y3="-1.03286137" z3="8.61337754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.2260575" y3="-1.71963636" z3="8.12925376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03632843" y3="-0.5659657" z3="9.47384573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34383049" y3="-1.86561219" z3="9.17721768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73227101" y3="-2.5770946" z3="9.93600108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63987585" y3="-1.1963801" z3="9.71317363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.57346397" y3="-2.64217539" z3="8.11113393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14605799" y3="-1.92232723" z3="7.38951598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.28193414" y3="-3.25511614" z3="7.52364587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54043094" y3="-3.52406994" z3="8.67421378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11066046" y3="-4.25220976" z3="9.3902516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24075599" y3="-2.89855806" z3="9.26204142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31724519" y3="-4.27546876" z3="7.59440142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78460996" y3="-3.57044152" z3="6.88315124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.1177654" y3="-4.90494932" z3="8.02475756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.64591537" y3="-4.9311472" z3="7.01053459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74916893" y3="-1.32770468" z3="5.75151887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11795476" y3="0.00374842" z3="7.59649881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.38017097" y3="0.75336908" z3="7.90939684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37892301" y3="0.72699608" z3="6.58286825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14970667" y3="0.32134202" z3="5.58043954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29512585" y3="1.34137065" z3="6.50043524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60638907" y3="-0.13310634" z3="7.2404849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19998016" y3="1.5349675" z3="7.11996987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.99890103" y3="2.39763007" z3="6.45992277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46256119" y3="1.95932885" z3="8.1102715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.91260819" y3="0.7141423" z3="7.23078491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67601637" y3="0.26324391" z3="6.25077613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.052942" y3="-0.12650055" z3="7.9342173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74724544" y3="1.58731454" z3="7.69067573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43905298" y3="2.61233586" z3="7.07845967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55394906" y3="1.52462823" z3="8.79493183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4669,-.6286,2.566;-3.08,-1.1806,1.8291;-2.0409,-1.3611,3.2715;-1.6397,-.1371,2.017;-3.3068,.3826,3.3423;-4.0352,-.1755,3.9521;-3.8849,1.0113,2.6353;-2.4952,1.3153,4.2488;-3.1801,1.9488,4.8385;-1.9079,2.0031,3.6058;-1.517,.6522,5.2341;-1.0014,1.4572,5.7843;-.7432,.0908,4.674;-2.1635,-.3271,6.2207;-2.5081,-1.0329,8.6134;-3.2261,-1.7196,8.1293;-3.0363,-.566,9.4738;-1.3438,-1.8656,9.1772;-1.7323,-2.5771,9.936;-.6399,-1.1964,9.7132;-.5735,-2.6422,8.1111;-.1461,-1.9223,7.3895;-1.2819,-3.2551,7.5236;.5404,-3.5241,8.6742;.1107,-4.2522,9.3903;1.2408,-2.8986,9.262;1.3172,-4.2755,7.5944;1.7846,-3.5704,6.8832;2.1178,-4.9049,8.0248;.6459,-4.9311,7.0105;-2.7492,-1.3277,5.7515;-2.118,.0037,7.5965;-1.3802,.7534,7.9094;-7.3789,.727,6.5829;-7.1497,.3213,5.5804;-8.2951,1.3414,6.5004;-7.6064,-.1331,7.2405;-6.2,1.535,7.12;-5.9989,2.3976,6.4599;-6.4626,1.9593,8.1103;-4.9126,.7141,7.2308;-4.676,.2632,6.2508;-5.0529,-.1265,7.9342;-3.7472,1.5873,7.6907;-3.4391,2.6123,7.0785;-3.5539,1.5246,8.7949;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723958692660</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">0.001213730714 0.000254157184 0.024019477600 0.008502974733</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">-0.007267005 -0.000003564 0.000087796 0.000142537 0.000246993 0.000513190 0.000708714 0.001230158 0.001312090 0.001515027 0.001616217 0.002106217 0.002776762 0.003182791 0.003661941 0.004345589 0.004785545 0.004877031 0.007075438 0.007789346 0.009953907 0.010443026 0.013421486 0.015949485 0.019065322 0.019681308 0.021289924 0.022514438 0.026887431 0.028716459 0.029864299 0.030860610 0.032031950 0.032353838 0.034700104 0.041115889 0.042049829 0.043108641 0.045527910 0.049209459 0.050150881 0.050726480 0.051019105 0.051346785 0.053220881 0.053608400 0.058274134 0.059866221 0.062710415 0.065065116 0.070303855 0.072193079 0.074706316 0.075459380 0.076691393 0.078129470 0.078814663 0.080256714 0.081522515 0.085967004 0.092281556 0.101789515 0.103437971 0.107434667 0.109394218 0.112528318 0.113437067 0.114627825 0.118307266 0.131570396 0.134358166 0.136903703 0.138235109 0.145096426 0.150605183 0.155868462 0.160929834 0.161543536 0.165622063 0.169371182 0.172118873 0.181595509 0.194777751 0.205709582 0.212035760 0.215295100 0.217604316 0.241558758 0.251667252 0.261479500 0.284464341 0.306395074 0.349705445 0.373566124 0.414901916 0.458944526 0.511537164 0.536055724 0.564652399 0.588097595 0.617359066 0.632853419 0.689943888 0.729305764 0.742179311 0.746306007 0.758859843 0.765840288 0.770393298 0.776106278 0.779936447 0.788096436 0.789145347 0.804406852 0.810880342 0.812211430 0.815339193 0.831752029 0.844304392 0.857710877 0.863016582 0.872124518 0.881719391 0.899516559 0.899840584 0.905781469 0.917278612 0.921338605 0.922993959 0.969914159 1.366548691 1.453658465</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="-2.46509185" y3="-0.63090861" z3="2.57249069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.07826591" y3="-1.18700585" z3="1.8388323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.03319425" y3="-1.36036061" z3="3.27742382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64225419" y3="-0.13646403" z3="2.01971226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30708726" y3="0.37765793" z3="3.34990439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03129502" y3="-0.18309823" z3="3.96220718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88978466" y3="1.00298702" z3="2.64389554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49709813" y3="1.31479422" z3="4.25310798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18308028" y3="1.94709413" z3="4.84301713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.91328911" y3="2.00340879" z3="3.60789527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51520929" y3="0.65691069" z3="5.2382323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-1.00089953" y3="1.46483673" z3="5.78555799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74083158" y3="0.09604233" z3="4.67839606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15838204" y3="-0.3210175" z3="6.2281991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50176875" y3="-1.01938863" z3="8.62299269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22450703" y3="-1.70441093" z3="8.14326642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02395222" y3="-0.55001404" z3="9.4858183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33733315" y3="-1.85614471" z3="9.18028244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72452478" y3="-2.56750483" z3="9.93972698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62864891" y3="-1.1900147" z3="9.71393604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.5747968" y3="-2.63363758" z3="8.10911946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.141335" y3="-1.91391785" z3="7.39139212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.28926941" y3="-3.23602856" z3="7.51831439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53110464" y3="-3.52888916" z3="8.66637436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09493924" y3="-4.25664322" z3="9.37834415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23738772" y3="-2.91350095" z3="9.25718285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.29987906" y3="-4.28180952" z3="7.5822035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77370396" y3="-3.57774187" z3="6.87493747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.09411368" y3="-4.92173353" z3="8.00840268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.6218959" y3="-4.92713861" z3="6.99515078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74281525" y3="-1.32480562" z3="5.76218745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11382361" y3="0.01547322" z3="7.60344959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.3782668" y3="0.76799059" z3="7.91408309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37203424" y3="0.71211555" z3="6.57458491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.1372638" y3="0.30474708" z3="5.57467333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29060734" y3="1.32172898" z3="6.48627356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59815279" y3="-0.14685744" z3="7.23279043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19891697" y3="1.52707714" z3="7.11403684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00131347" y3="2.39061779" z3="6.45533333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46440268" y3="1.94831879" z3="8.10331643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90773601" y3="0.71331111" z3="7.22737313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66706347" y3="0.26511432" z3="6.24739218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04562182" y3="-0.12876139" z3="7.92877447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74711843" y3="1.59084978" z3="7.69129708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.4405956" y3="2.61669829" z3="7.07960186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.5593616" y3="1.53047969" z3="8.79640391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4651,-.6309,2.5725;-3.0783,-1.187,1.8388;-2.0332,-1.3604,3.2774;-1.6423,-.1365,2.0197;-3.3071,.3777,3.3499;-4.0313,-.1831,3.9622;-3.8898,1.003,2.6439;-2.4971,1.3148,4.2531;-3.1831,1.9471,4.843;-1.9133,2.0034,3.6079;-1.5152,.6569,5.2382;-1.0009,1.4648,5.7856;-.7408,.096,4.6784;-2.1584,-.321,6.2282;-2.5018,-1.0194,8.623;-3.2245,-1.7044,8.1433;-3.024,-.55,9.4858;-1.3373,-1.8561,9.1803;-1.7245,-2.5675,9.9397;-.6286,-1.19,9.7139;-.5748,-2.6336,8.1091;-.1413,-1.9139,7.3914;-1.2893,-3.236,7.5183;.5311,-3.5289,8.6664;.0949,-4.2566,9.3783;1.2374,-2.9135,9.2572;1.2999,-4.2818,7.5822;1.7737,-3.5777,6.8749;2.0941,-4.9217,8.0084;.6219,-4.9271,6.9952;-2.7428,-1.3248,5.7622;-2.1138,.0155,7.6034;-1.3783,.768,7.9141;-7.372,.7121,6.5746;-7.1373,.3047,5.5747;-8.2906,1.3217,6.4863;-7.5982,-.1469,7.2328;-6.1989,1.5271,7.114;-6.0013,2.3906,6.4553;-6.4644,1.9483,8.1033;-4.9077,.7133,7.2274;-4.6671,.2651,6.2474;-5.0456,-.1288,7.9288;-3.7471,1.5908,7.6913;-3.4406,2.6167,7.0796;-3.5594,1.5305,8.7964;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723961653093</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">0.000744413782 0.000132668678 0.024427194557 0.008517974403</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">-0.007327973 -0.000016880 0.000021982 0.000136483 0.000138976 0.000423320 0.000672996 0.001209606 0.001312489 0.001477506 0.001615097 0.002103060 0.002781025 0.003184831 0.003706119 0.004369195 0.004774054 0.004890684 0.007078131 0.007824715 0.010030132 0.010501288 0.013428803 0.015955759 0.019069347 0.019686202 0.021306160 0.022513967 0.026888447 0.028733017 0.029859478 0.030866684 0.032032249 0.032360882 0.034702078 0.041119113 0.042061963 0.043109889 0.045530997 0.049210211 0.050152037 0.050726459 0.051017170 0.051363249 0.053220762 0.053608533 0.058271164 0.059866553 0.062709762 0.065088957 0.070304871 0.072195338 0.074713777 0.075463392 0.076691451 0.078126494 0.078813770 0.080257120 0.081520590 0.085978527 0.092282223 0.101790443 0.103439183 0.107435946 0.109394888 0.112545957 0.113437765 0.114628826 0.118308462 0.131570256 0.134357563 0.136904369 0.138235508 0.145128735 0.150608038 0.155869464 0.160928764 0.161535889 0.165619308 0.169375012 0.172116733 0.181595427 0.194779670 0.205667828 0.212016529 0.215297189 0.217635421 0.241567684 0.251642827 0.261497491 0.284483886 0.306408227 0.349705744 0.373549893 0.414907896 0.458947574 0.511536593 0.536092789 0.564652197 0.588099131 0.617378429 0.632853864 0.689945546 0.729310742 0.742179069 0.746305965 0.758860515 0.765840547 0.770391222 0.776104235 0.779897108 0.788096854 0.789163006 0.804407704 0.810888016 0.812227930 0.815337774 0.831752601 0.844309732 0.857732938 0.863020728 0.872123022 0.881738959 0.899532094 0.899840666 0.905783889 0.917278196 0.921337767 0.922997749 0.969940173 1.366665532 1.453674374</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="-2.47715944" y3="-0.62672332" z3="2.56520855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.09631374" y3="-1.17719989" z3="1.83233307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04857242" y3="-1.36023135" z3="3.26792315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6524263" y3="-0.13714267" z3="2.01091844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.30986645" y3="0.38640246" z3="3.34669816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03599421" y3="-0.17036176" z3="3.96045891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89066957" y3="1.01662279" z3="2.64350346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49096182" y3="1.31686753" z3="4.24874688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17127576" y3="1.95297121" z3="4.84112159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90414684" y3="2.00213955" z3="3.60266197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51095227" y3="0.65073589" z3="5.2302005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98975843" y3="1.45417036" z3="5.77761406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74180647" y3="0.08593213" z3="4.66721427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15754299" y3="-0.32541485" z3="6.2198714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50347345" y3="-1.02336236" z3="8.61445745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22258373" y3="-1.71039396" z3="8.1323394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03064388" y3="-0.55400376" z3="9.47424273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34051719" y3="-1.85718844" z3="9.1788967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7308266" y3="-2.56911073" z3="9.93619179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63652054" y3="-1.18953962" z3="9.71666889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56993857" y3="-2.63339905" z3="8.11275617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13023902" y3="-1.91277264" z3="7.39960683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.28004474" y3="-3.23449757" z3="7.51546097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53072331" y3="-3.53031873" z3="8.67766946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08778958" y3="-4.26022637" z3="9.38332067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23145557" y3="-2.9168405" z3="9.27701087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.30965703" y3="-4.27992246" z3="7.59860455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79105719" y3="-3.5736849" z3="6.8985405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.0991734" y3="-4.92194213" z3="8.03051013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.63703843" y3="-4.92265419" z3="7.00258806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74278097" y3="-1.32797432" z3="5.75325211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11314048" y3="0.01053075" z3="7.59492318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37672229" y3="0.76216438" z3="7.90591584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37508366" y3="0.71425274" z3="6.58105008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14673145" y3="0.32518977" z3="5.57257975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29629809" y3="1.32169309" z3="6.51070075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59279045" y3="-0.15669908" z3="7.22665935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2013155" y3="1.52503538" z3="7.12518592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00959393" y3="2.39802833" z3="6.47675626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46329859" y3="1.93264675" z3="8.12164487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90731264" y3="0.71350107" z3="7.22149614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67108187" y3="0.27624275" z3="6.23565947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03877525" y3="-0.13590413" z3="7.91505525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74659861" y3="1.58981325" z3="7.6863074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.44018409" y3="2.61665602" z3="7.07657074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55692104" y3="1.52636879" z3="8.79079155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4772,-.6267,2.5652;-3.0963,-1.1772,1.8323;-2.0486,-1.3602,3.2679;-1.6524,-.1371,2.0109;-3.3099,.3864,3.3467;-4.036,-.1704,3.9605;-3.8907,1.0166,2.6435;-2.491,1.3169,4.2487;-3.1713,1.953,4.8411;-1.9041,2.0021,3.6027;-1.511,.6507,5.2302;-.9898,1.4542,5.7776;-.7418,.0859,4.6672;-2.1575,-.3254,6.2199;-2.5035,-1.0234,8.6145;-3.2226,-1.7104,8.1323;-3.0306,-.554,9.4742;-1.3405,-1.8572,9.1789;-1.7308,-2.5691,9.9362;-.6365,-1.1895,9.7167;-.5699,-2.6334,8.1128;-.1302,-1.9128,7.3996;-1.28,-3.2345,7.5155;.5307,-3.5303,8.6777;.0878,-4.2602,9.3833;1.2315,-2.9168,9.277;1.3097,-4.2799,7.5986;1.7911,-3.5737,6.8985;2.0992,-4.9219,8.0305;.637,-4.9227,7.0026;-2.7428,-1.328,5.7533;-2.1131,.0105,7.5949;-1.3767,.7622,7.9059;-7.3751,.7143,6.5811;-7.1467,.3252,5.5726;-8.2963,1.3217,6.5107;-7.5928,-.1567,7.2267;-6.2013,1.525,7.1252;-6.0096,2.398,6.4768;-6.4633,1.9326,8.1216;-4.9073,.7135,7.2215;-4.6711,.2762,6.2357;-5.0388,-.1359,7.9151;-3.7466,1.5898,7.6863;-3.4402,2.6167,7.0766;-3.5569,1.5264,8.7908;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723963109782</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">0.000423627582 0.000084497881 0.029593616024 0.008542434370</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">-0.007221015 -0.000011227 0.000086937 0.000124161 0.000244548 0.000396101 0.000561862 0.001192632 0.001307420 0.001423468 0.001615742 0.002097541 0.002783951 0.003180320 0.003692353 0.004274269 0.004642460 0.004879617 0.007069951 0.007787365 0.009994540 0.010470290 0.013430904 0.015951920 0.019067345 0.019683865 0.021301495 0.022512452 0.026888645 0.028731162 0.029867374 0.030868356 0.032032295 0.032357449 0.034699647 0.041119382 0.042064791 0.043109642 0.045533082 0.049210863 0.050152869 0.050726989 0.051017748 0.051399300 0.053220660 0.053610342 0.058271264 0.059865665 0.062705181 0.065101885 0.070303819 0.072194880 0.074713271 0.075460736 0.076692763 0.078122890 0.078813472 0.080258977 0.081523318 0.085981359 0.092282497 0.101791093 0.103438940 0.107435997 0.109395552 0.112573355 0.113438558 0.114630453 0.118313179 0.131570025 0.134362241 0.136914905 0.138235270 0.145120855 0.150605695 0.155869769 0.160928039 0.161542003 0.165618853 0.169376473 0.172118704 0.181597013 0.194781796 0.205723188 0.212053105 0.215303650 0.217641789 0.241614730 0.251849755 0.261503193 0.284483407 0.306411426 0.349710505 0.373601375 0.414915751 0.458948373 0.511538277 0.536158939 0.564654401 0.588099217 0.617504184 0.632853647 0.689945470 0.729314502 0.742179208 0.746306410 0.758859032 0.765840776 0.770385949 0.776104809 0.779860301 0.788096983 0.789185211 0.804407749 0.810911066 0.812284660 0.815341309 0.831752523 0.844309155 0.857764399 0.863020484 0.872123131 0.881805533 0.899534983 0.899842287 0.905783371 0.917278587 0.921343090 0.922999834 0.969969216 1.366690007 1.453697818</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="-2.49902889" y3="-0.61796396" z3="2.56393049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.12561795" y3="-1.1631772" z3="1.83340419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.06849333" y3="-1.35578028" z3="3.26093522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.67630027" y3="-0.12969293" z3="2.00563018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.3220148" y3="0.39574162" z3="3.35485351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.04687554" y3="-0.16014431" z3="3.97086254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.90469738" y3="1.03125873" z3="2.65799447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49339038" y3="1.31926729" z3="4.25515646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16726787" y3="1.95684482" z3="4.85337219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90673418" y3="2.00350628" z3="3.60786118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51124763" y3="0.6453461" z3="5.22937585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98356524" y3="1.44468742" z3="5.77657223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74782237" y3="0.07839534" z3="4.66086057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.15807584" y3="-0.33048388" z3="6.21913041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50397877" y3="-1.02954675" z3="8.61357189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22114934" y3="-1.71773124" z3="8.13014837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03332191" y3="-0.5613633" z3="9.47266454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34005911" y3="-1.86072926" z3="9.17997413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72966754" y3="-2.57237882" z3="9.93790262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6377761" y3="-1.19103856" z3="9.71749939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56688857" y3="-2.63708598" z3="8.11581396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.1310267" y3="-1.91689784" z3="7.39987419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.2748295" y3="-3.24362338" z3="7.52130413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53831253" y3="-3.52705625" z3="8.68305025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09945397" y3="-4.25548921" z3="9.3928381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2374514" y3="-2.90782725" z3="9.27842643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31880321" y3="-4.27864814" z3="7.60636483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79618789" y3="-3.57376297" z3="6.90211332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.11167824" y3="-4.91516016" z3="8.04019657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.64806552" y3="-4.92730965" z3="7.01456992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74494148" y3="-1.33195813" z3="5.75221608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11398775" y3="0.00550498" z3="7.5948791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37519864" y3="0.75474088" z3="7.9058257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.36790076" y3="0.71853753" z3="6.56373983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.13204759" y3="0.32160431" z3="5.55941043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.28682358" y3="1.32911677" z3="6.48110714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59438828" y3="-0.14757154" z3="7.21256284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19491095" y3="1.5274034" z3="7.11255921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.99403747" y3="2.39535609" z3="6.4605809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46265729" y3="1.94197096" z3="8.10437188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90540254" y3="0.71032721" z3="7.2232702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.66543618" y3="0.26395945" z3="6.24178222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04524846" y3="-0.13393498" z3="7.92233033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74231215" y3="1.58330629" z3="7.68989989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43479974" y3="2.61171058" z3="7.08245165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55399952" y3="1.51822615" z3="8.79464874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.499,-.618,2.5639;-3.1256,-1.1632,1.8334;-2.0685,-1.3558,3.2609;-1.6763,-.1297,2.0056;-3.322,.3957,3.3549;-4.0469,-.1601,3.9709;-3.9047,1.0313,2.658;-2.4934,1.3193,4.2552;-3.1673,1.9568,4.8534;-1.9067,2.0035,3.6079;-1.5112,.6453,5.2294;-.9836,1.4447,5.7766;-.7478,.0784,4.6609;-2.1581,-.3305,6.2191;-2.504,-1.0295,8.6136;-3.2211,-1.7177,8.1301;-3.0333,-.5614,9.4727;-1.3401,-1.8607,9.18;-1.7297,-2.5724,9.9379;-.6378,-1.191,9.7175;-.5669,-2.6371,8.1158;-.131,-1.9169,7.3999;-1.2748,-3.2436,7.5213;.5383,-3.5271,8.6831;.0995,-4.2555,9.3928;1.2375,-2.9078,9.2784;1.3188,-4.2786,7.6064;1.7962,-3.5738,6.9021;2.1117,-4.9152,8.0402;.6481,-4.9273,7.0146;-2.7449,-1.332,5.7522;-2.114,.0055,7.5949;-1.3752,.7547,7.9058;-7.3679,.7185,6.5637;-7.132,.3216,5.5594;-8.2868,1.3291,6.4811;-7.5944,-.1476,7.2126;-6.1949,1.5274,7.1126;-5.994,2.3954,6.4606;-6.4627,1.942,8.1044;-4.9054,.7103,7.2233;-4.6654,.264,6.2418;-5.0452,-.1339,7.9223;-3.7423,1.5833,7.6899;-3.4348,2.6117,7.0825;-3.554,1.5182,8.7946;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723962516767</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">0.000662822505 0.000107164754 0.025079681344 0.008452309803</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">-0.007157300 -0.000079239 0.000079340 0.000134001 0.000199539 0.000381150 0.000573094 0.001191968 0.001307651 0.001427753 0.001620612 0.002097806 0.002784537 0.003181129 0.003698099 0.004265162 0.004644270 0.004879953 0.007064000 0.007780981 0.009977504 0.010467890 0.013431123 0.015952669 0.019068249 0.019684153 0.021299683 0.022511702 0.026888525 0.028733933 0.029893218 0.030870906 0.032032234 0.032357357 0.034699829 0.041119799 0.042070289 0.043110264 0.045539063 0.049211429 0.050153544 0.050727155 0.051018357 0.051416882 0.053220654 0.053612788 0.058271764 0.059865270 0.062704202 0.065103635 0.070304092 0.072193439 0.074713813 0.075459281 0.076692904 0.078129478 0.078813139 0.080259278 0.081523878 0.085981380 0.092282574 0.101791200 0.103438745 0.107436853 0.109395788 0.112586069 0.113439227 0.114631593 0.118315058 0.131570075 0.134365935 0.136926555 0.138236034 0.145138777 0.150605131 0.155869844 0.160928229 0.161543722 0.165618780 0.169378218 0.172119787 0.181597603 0.194782163 0.205733435 0.212059371 0.215301120 0.217643686 0.241612420 0.251874519 0.261504075 0.284483881 0.306413768 0.349711406 0.373607804 0.414917152 0.458948345 0.511538943 0.536195982 0.564654373 0.588099745 0.617666659 0.632854142 0.689946305 0.729321837 0.742179319 0.746306978 0.758859077 0.765840829 0.770386030 0.776106309 0.779891212 0.788097109 0.789191999 0.804408540 0.810914559 0.812303770 0.815346446 0.831753088 0.844309069 0.857789002 0.863021971 0.872123222 0.881814031 0.899535847 0.899842611 0.905783695 0.917280384 0.921352112 0.923000893 0.969978170 1.366707704 1.453702905</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="-2.4979882" y3="-0.61586344" z3="2.55529833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.12296684" y3="-1.15886729" z3="1.8218736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.06961472" y3="-1.35572375" z3="3.25147297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.67352191" y3="-0.12657784" z3="2.00030364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.32240753" y3="0.39619993" z3="3.346759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.04847561" y3="-0.16102359" z3="3.96022978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.90329869" y3="1.0335324" z3="2.65004687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49513572" y3="1.31727264" z3="4.25072117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16986537" y3="1.95418865" z3="4.84851981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90704235" y3="2.00268536" z3="3.60594851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51511783" y3="0.64081685" z3="5.22515372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.98754659" y3="1.43879364" z3="5.77447241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.75126063" y3="0.07482114" z3="4.65631446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16320102" y3="-0.3369414" z3="6.21247342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50877516" y3="-1.0417205" z3="8.60527738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22243169" y3="-1.73072788" z3="8.11774511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04340171" y3="-0.57465856" z3="9.46192675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34635339" y3="-1.87057838" z3="9.17808711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73808735" y3="-2.58248701" z3="9.9347486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64815855" y3="-1.19877801" z3="9.71845794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56587156" y3="-2.64569767" z3="8.11831386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13433285" y3="-1.92507662" z3="7.40000887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.26813833" y3="-3.26074924" z3="7.52552765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54515377" y3="-3.52469612" z3="8.69142452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11037817" y3="-4.25489874" z3="9.40198089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2369819" y3="-2.89760951" z3="9.28727673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.33590461" y3="-4.27239397" z3="7.61943876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.80901821" y3="-3.5651835" z3="6.9145658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.13338768" y3="-4.90014083" z3="8.05785535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.6731452" y3="-4.92920927" z3="7.02737231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.7534195" y3="-1.33530646" z3="5.74256572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.1143178" y3="-0.00688771" z3="7.58846315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37590007" y3="0.74208389" z3="7.90122516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37403625" y3="0.7325591" z3="6.5743781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14500986" y3="0.34042789" z3="5.56727911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29014972" y3="1.34697578" z3="6.50009344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60066019" y3="-0.13565333" z3="7.22084834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19627032" y3="1.5353324" z3="7.12162059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.9975209" y3="2.40729754" z3="6.4737749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45796495" y3="1.94456686" z3="8.11767138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90748211" y3="0.7156719" z3="7.21969954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67205893" y3="0.27974774" z3="6.23342628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04498646" y3="-0.13477487" z3="7.9105788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74323952" y3="1.58458457" z3="7.68912396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43081811" y3="2.61240258" z3="7.0849121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55111008" y3="1.51272086" z3="8.79263236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.498,-.6159,2.5553;-3.123,-1.1589,1.8219;-2.0696,-1.3557,3.2515;-1.6735,-.1266,2.0003;-3.3224,.3962,3.3468;-4.0485,-.161,3.9602;-3.9033,1.0335,2.65;-2.4951,1.3173,4.2507;-3.1699,1.9542,4.8485;-1.907,2.0027,3.6059;-1.5151,.6408,5.2252;-.9875,1.4388,5.7745;-.7513,.0748,4.6563;-2.1632,-.3369,6.2125;-2.5088,-1.0417,8.6053;-3.2224,-1.7307,8.1177;-3.0434,-.5747,9.4619;-1.3464,-1.8706,9.1781;-1.7381,-2.5825,9.9347;-.6482,-1.1988,9.7185;-.5659,-2.6457,8.1183;-.1343,-1.9251,7.4;-1.2681,-3.2607,7.5255;.5452,-3.5247,8.6914;.1104,-4.2549,9.402;1.237,-2.8976,9.2873;1.3359,-4.2724,7.6194;1.809,-3.5652,6.9146;2.1334,-4.9001,8.0579;.6731,-4.9292,7.0274;-2.7534,-1.3353,5.7426;-2.1143,-.0069,7.5885;-1.3759,.7421,7.9012;-7.374,.7326,6.5744;-7.145,.3404,5.5673;-8.2901,1.347,6.5001;-7.6007,-.1357,7.2208;-6.1963,1.5353,7.1216;-5.9975,2.4073,6.4738;-6.458,1.9446,8.1177;-4.9075,.7157,7.2197;-4.6721,.2797,6.2334;-5.045,-.1348,7.9106;-3.7432,1.5846,7.6891;-3.4308,2.6124,7.0849;-3.5511,1.5127,8.7926;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723961024337</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">0.000976908773 0.000139413518 0.022756212053 0.008528585461</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">-0.007154768 0.000043246 0.000112993 0.000169225 0.000265353 0.000370237 0.000464446 0.001194791 0.001313496 0.001426884 0.001646182 0.002111625 0.002783701 0.003184310 0.003696235 0.004247927 0.004637418 0.004879963 0.007059319 0.007778694 0.009968684 0.010468794 0.013432277 0.015954819 0.019068728 0.019684324 0.021300867 0.022512568 0.026889195 0.028742993 0.029935377 0.030878845 0.032032205 0.032357192 0.034700557 0.041119541 0.042086933 0.043110952 0.045544821 0.049212395 0.050154324 0.050729138 0.051020321 0.051455277 0.053220890 0.053614417 0.058272327 0.059865187 0.062705739 0.065117637 0.070305558 0.072195635 0.074714417 0.075460555 0.076693151 0.078130806 0.078813183 0.080258414 0.081525869 0.085984307 0.092282724 0.101791376 0.103438796 0.107438575 0.109396330 0.112608738 0.113440451 0.114634965 0.118320137 0.131570322 0.134373354 0.136946309 0.138237564 0.145151052 0.150606302 0.155870859 0.160929951 0.161554813 0.165619563 0.169381103 0.172121007 0.181598460 0.194783583 0.205734200 0.212060185 0.215302152 0.217645572 0.241615587 0.251901070 0.261507054 0.284488279 0.306416193 0.349711834 0.373615000 0.414918042 0.458948812 0.511540692 0.536248828 0.564654706 0.588100503 0.618046515 0.632854916 0.689946632 0.729322800 0.742179843 0.746307262 0.758859486 0.765840956 0.770386648 0.776106875 0.779937372 0.788097257 0.789197782 0.804410816 0.810925253 0.812355506 0.815361413 0.831753285 0.844310328 0.857842449 0.863025547 0.872123584 0.881817738 0.899536557 0.899843947 0.905783969 0.917281222 0.921361705 0.923006141 0.970004117 1.366755426 1.453708176</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="-2.48077725" y3="-0.62355449" z3="2.56137004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.10021062" y3="-1.17240751" z3="1.82753088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.0518768" y3="-1.3586262" z3="3.26226558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65626431" y3="-0.13279275" z3="2.00782024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31311547" y3="0.38788594" z3="3.34538179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03899992" y3="-0.17014822" z3="3.95823149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89405056" y3="1.01972631" z3="2.64372478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.4936814" y3="1.31621837" z3="4.24912218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17361488" y3="1.9517179" z3="4.84257724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90665015" y3="2.0024285" z3="3.60424222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51389158" y3="0.64793625" z3="5.22934412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.9921498" y3="1.45024901" z3="5.77783658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.74519403" y3="0.08360296" z3="4.66530945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16087038" y3="-0.32924481" z3="6.2177932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50589069" y3="-1.03080949" z3="8.6115833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22315365" y3="-1.71817371" z3="8.12715136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03564866" y3="-0.5626129" z3="9.47047685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34320428" y3="-1.86328073" z3="9.1785786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73417214" y3="-2.57603494" z3="9.93479417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64150679" y3="-1.19462055" z3="9.71819656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.5686358" y3="-2.63784851" z3="8.11409278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13188176" y3="-1.91634161" z3="7.40000569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.27571935" y3="-3.24338269" z3="7.51757936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53589724" y3="-3.52856207" z3="8.68123667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09598138" y3="-4.2592839" z3="9.38800051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23321002" y3="-2.91047306" z3="9.2799067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31949785" y3="-4.27639594" z3="7.60415551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79790712" y3="-3.56911233" z3="6.90300999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.1119617" y3="-4.91339688" z3="8.03794908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.65068487" y3="-4.92391025" z3="7.00894985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.748851" y3="-1.32975793" z3="5.74959919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11387797" y3="0.00374818" z3="7.59346932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.37658311" y3="0.75416561" z3="7.90515856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.37573532" y3="0.72174401" z3="6.58138755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14701747" y3="0.32483839" z3="5.57584858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.2944979" y3="1.33258409" z3="6.50523342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.5982243" y3="-0.14392751" z3="7.23231368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.19926584" y3="1.53076927" z3="7.1223212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00399405" y3="2.39984367" z3="6.46971033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46028065" y3="1.94420198" z3="8.11669207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90807547" y3="0.71496857" z3="7.2227527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67165511" y3="0.27483654" z3="6.23809438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04324146" y3="-0.13273984" z3="7.91778226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.74558585" y3="1.58857915" z3="7.68800986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43677093" y3="2.61512687" z3="7.07925181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55429231" y3="1.52272349" z3="8.79204656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4808,-.6236,2.5614;-3.1002,-1.1724,1.8275;-2.0519,-1.3586,3.2623;-1.6563,-.1328,2.0078;-3.3131,.3879,3.3454;-4.039,-.1701,3.9582;-3.8941,1.0197,2.6437;-2.4937,1.3162,4.2491;-3.1736,1.9517,4.8426;-1.9067,2.0024,3.6042;-1.5139,.6479,5.2293;-.9921,1.4502,5.7778;-.7452,.0836,4.6653;-2.1609,-.3292,6.2178;-2.5059,-1.0308,8.6116;-3.2232,-1.7182,8.1272;-3.0356,-.5626,9.4705;-1.3432,-1.8633,9.1786;-1.7342,-2.576,9.9348;-.6415,-1.1946,9.7182;-.5686,-2.6378,8.1141;-.1319,-1.9163,7.4;-1.2757,-3.2434,7.5176;.5359,-3.5286,8.6812;.096,-4.2593,9.388;1.2332,-2.9105,9.2799;1.3195,-4.2764,7.6042;1.7979,-3.5691,6.903;2.112,-4.9134,8.0379;.6507,-4.9239,7.0089;-2.7489,-1.3298,5.7496;-2.1139,.0037,7.5935;-1.3766,.7542,7.9052;-7.3757,.7217,6.5814;-7.147,.3248,5.5758;-8.2945,1.3326,6.5052;-7.5982,-.1439,7.2323;-6.1993,1.5308,7.1223;-6.004,2.3998,6.4697;-6.4603,1.9442,8.1167;-4.9081,.715,7.2228;-4.6717,.2748,6.2381;-5.0432,-.1327,7.9178;-3.7456,1.5886,7.688;-3.4368,2.6151,7.0793;-3.5543,1.5227,8.792;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723963988104</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">0.000315072766 0.000045956572 0.005986130568 0.002081276272</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">-0.007132134 0.000078427 0.000115081 0.000167681 0.000192285 0.000381117 0.000463271 0.001183166 0.001295704 0.001421572 0.001649187 0.002103147 0.002783152 0.003183887 0.003689332 0.004195821 0.004609703 0.004881429 0.007053892 0.007779415 0.009972480 0.010478462 0.013438269 0.015955335 0.019071572 0.019684877 0.021299639 0.022512485 0.026889701 0.028748804 0.029944532 0.030882699 0.032032116 0.032356177 0.034700909 0.041120376 0.042097586 0.043111699 0.045548351 0.049212711 0.050154863 0.050729536 0.051021577 0.051493220 0.053220762 0.053615731 0.058273902 0.059864907 0.062705576 0.065133999 0.070306427 0.072199569 0.074715517 0.075466156 0.076692472 0.078134456 0.078813255 0.080257451 0.081522099 0.085985164 0.092283205 0.101791558 0.103439213 0.107441602 0.109396744 0.112633327 0.113441022 0.114637100 0.118324059 0.131570447 0.134375748 0.136955579 0.138239075 0.145160821 0.150606541 0.155870694 0.160928685 0.161551498 0.165619183 0.169384615 0.172121275 0.181599859 0.194784948 0.205770509 0.212096164 0.215305432 0.217655290 0.241635607 0.251950150 0.261516949 0.284498734 0.306422536 0.349716033 0.373644879 0.414920393 0.458951142 0.511543573 0.536258666 0.564655836 0.588103172 0.618210199 0.632856261 0.689950160 0.729330541 0.742179955 0.746309175 0.758860298 0.765840992 0.770387890 0.776110050 0.779969869 0.788097511 0.789218623 0.804415684 0.810932333 0.812372968 0.815364094 0.831753962 0.844312153 0.857855745 0.863027559 0.872124174 0.881856657 0.899543645 0.899844585 0.905785557 0.917281015 0.921366813 0.923006369 0.970043521 1.366803177 1.453726252</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47912178" y3="-0.6247264" z3="2.56388024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.09797897" y3="-1.17481502" z3="1.83049927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.04938231" y3="-1.35883066" z3="3.26527042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65517645" y3="-0.13345989" z3="2.00992094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.31253066" y3="0.38638543" z3="3.34716307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03794822" y3="-0.17195804" z3="3.96030441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89403958" y3="1.01716842" z3="2.64505583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.49414513" y3="1.31614985" z3="4.25034601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17470452" y3="1.95124321" z3="4.84349478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.90776839" y3="2.00256952" z3="3.60509951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.51375336" y3="0.64948689" z3="5.23105349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-0.99298859" y3="1.45265348" z3="5.77921261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.7443855" y3="0.08559062" z3="4.66748969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.16000814" y3="-0.32773229" z3="6.21986907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50509282" y3="-1.0284556" z3="8.61383474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.22338324" y3="-1.71551739" z3="8.13046751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03331035" y3="-0.56009774" z3="9.47356413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34181864" y3="-1.86155077" z3="9.17884482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73182312" y3="-2.57377606" z3="9.93606324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63862472" y3="-1.19317603" z3="9.71687388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.56985202" y3="-2.63714845" z3="8.11320266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13419793" y3="-1.91630996" z3="7.39770785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.27848276" y3="-3.24272354" z3="7.51850436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53541177" y3="-3.52822866" z3="8.67849916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09672626" y3="-4.25808132" z3="9.38697193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23474424" y3="-2.91019956" z3="9.27492993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.31560137" y3="-4.27755984" z3="7.60003606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79267508" y3="-3.57117535" z3="6.89703407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.10871124" y3="-4.91487675" z3="8.03233613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.64469874" y3="-4.92504366" z3="7.00707462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.74658934" y3="-1.32918884" z3="5.75229018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.11435162" y3="0.00640078" z3="7.5954179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.3770973" y3="0.75693552" z3="7.90690358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.3744703" y3="0.72012395" z3="6.57825045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.14416735" y3="0.32266911" z3="5.57319046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.29339884" y3="1.33062017" z3="6.5003577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.59756639" y3="-0.14540383" z3="7.22925757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.1989939" y3="1.52981404" z3="7.12038342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.00269614" y3="2.3983434" z3="6.46751843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46157511" y3="1.94400022" z3="8.11388757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.90802727" y3="0.7141404" z3="7.22375222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.67064453" y3="0.27184891" z3="6.24015343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04414521" y3="-0.13224519" z3="7.92046881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.7455307" y3="1.58814922" z3="7.68876842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.43738679" y3="2.61485853" z3="7.07956699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.55537947" y3="1.52358542" z3="8.79311669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" 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:-2.4791,-.6247,2.5639;-3.098,-1.1748,1.8305;-2.0494,-1.3588,3.2653;-1.6552,-.1335,2.0099;-3.3125,.3864,3.3472;-4.0379,-.172,3.9603;-3.894,1.0172,2.6451;-2.4941,1.3161,4.2503;-3.1747,1.9512,4.8435;-1.9078,2.0026,3.6051;-1.5138,.6495,5.2311;-.993,1.4527,5.7792;-.7444,.0856,4.6675;-2.16,-.3277,6.2199;-2.5051,-1.0285,8.6138;-3.2234,-1.7155,8.1305;-3.0333,-.5601,9.4736;-1.3418,-1.8616,9.1788;-1.7318,-2.5738,9.9361;-.6386,-1.1932,9.7169;-.5699,-2.6371,8.1132;-.1342,-1.9163,7.3977;-1.2785,-3.2427,7.5185;.5354,-3.5282,8.6785;.0967,-4.2581,9.387;1.2347,-2.9102,9.2749;1.3156,-4.2776,7.6;1.7927,-3.5712,6.897;2.1087,-4.9149,8.0323;.6447,-4.925,7.0071;-2.7466,-1.3292,5.7523;-2.1144,.0064,7.5954;-1.3771,.7569,7.9069;-7.3745,.7201,6.5783;-7.1442,.3227,5.5732;-8.2934,1.3306,6.5004;-7.5976,-.1454,7.2293;-6.199,1.5298,7.1204;-6.0027,2.3983,6.4675;-6.4616,1.944,8.1139;-4.908,.7141,7.2238;-4.6706,.2718,6.2402;-5.0441,-.1322,7.9205;-3.7455,1.5881,7.6888;-3.4374,2.6149,7.0796;-3.5554,1.5236,8.7931;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.723964165432</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">-122.26165621 21.28591684 32.03380364 38.52943206 48.27382862 60.85190401 77.01431471 88.86226031 93.27129771 99.62795960 125.31785838 130.27413662 141.71625472 156.90989284 170.72167542 198.13390040 219.99000264 255.85536333 259.90005249 266.42082410 275.05865868 300.48130468 326.98399620 345.02029964 367.53213825 400.24875888 425.22252397 473.15653890 497.66226219 529.05899467 571.30911004 594.58273913 735.52843176 743.95726256 758.77933165 764.57362207 787.73274948 807.60776441 826.19697553 833.66605144 882.08262097 896.97274530 905.90652801 912.27826969 929.44775543 950.42578911 972.72901648 992.35365276 1002.38994132 1006.76173186 1024.59519113 1056.20462415 1078.01307077 1084.53714373 1104.29319002 1113.33814417 1118.16845036 1127.27034733 1140.92276904 1147.90200642 1154.17018664 1165.47179958 1200.36138175 1230.50547199 1244.94195582 1257.71798193 1275.31999980 1280.69335550 1310.41688439 1313.99440060 1323.28034103 1330.67536168 1332.33071635 1334.81924871 1362.41559535 1375.78573697 1384.15288337 1387.46506492 1393.25375679 1408.10776504 1411.60813088 1418.25724760 1420.24424959 1421.66694626 1432.05777946 1462.16179129 1466.78126806 1469.79305658 1474.62595712 1475.96086493 1480.65059755 1481.71622640 1488.44754193 1489.99796189 1490.52950705 1490.78271217 1501.13585956 1502.39395935 1504.90420145 1513.86560744 1518.01249713 1664.16792169 1720.74230840 2851.87671497 2955.03038426 2984.03301922 2992.22511872 3004.26228832 3009.62582225 3010.95311350 3014.00535187 3018.37793104 3018.64202565 3021.69590306 3027.09760968 3042.34114337 3052.74248553 3054.12448626 3073.48764131 3081.51018679 3083.33943188 3091.04212307 3096.73637402 3098.50346428 3098.96734721 3105.07656785 3108.01446114 3113.80798177 3116.94857701 3123.05488722 3137.13971997 3145.61948605</array>
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                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
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                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
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</formula>
</molecule>
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                     </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:-.9367,3.8746,-.815;-1.2636,4.3756,-1.7453;.0428,3.4062,-1.0067;-.8154,4.6532,-.0364;-1.9299,2.798,-.3848;-1.9204,2.0018,-1.1463;-2.9549,3.2199,-.3648;-1.6436,2.1871,.9917;-2.3502,1.3616,1.1858;-1.8429,2.9583,1.7643;-.2239,1.6448,1.2318;-.1814,1.2697,2.2683;.5115,2.4696,1.1517;.2171,.5466,.2572;1.1295,-1.7773,-.0716;.8918,-1.5376,-1.124;.7175,-2.7906,.1308;2.6588,-1.858,.0742;3.0498,-2.6645,-.5812;2.9138,-2.1531,1.1127;3.3756,-.5509,-.2589;3.0248,.2319,.4379;3.0604,-.208,-1.2617;4.8991,-.649,-.1931;5.2512,-1.4258,-.9;5.2004,-.9974,.8142;5.6016,.6716,-.503;5.2935,1.4578,.2095;6.7016,.5761,-.4494;5.3403,1.0282,-1.5157;.2749,.834,-.9592;.4592,-.7432,.7898;.619,-.8187,1.8727;-4.0906,-1.6554,-1.9815;-3.9817,-.6133,-2.3326;-5.1573,-1.9341,-2.0684;-3.5159,-2.2963,-2.6756;-3.5812,-1.7979,-.5492;-4.1777,-1.1647,.1309;-3.7273,-2.8413,-.2063;-2.1105,-1.403,-.3953;-1.9622,-.3761,-.7734;-1.4711,-2.0575,-1.0143;-1.674,-1.4812,1.0658;-2.2748,-.8585,1.9441;-1.1618,-2.4457,1.3252;</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">-738.723964165432</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417479868012</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.306484297420</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">0.435738508828</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439515247105</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.284448918327</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">0.000053956824</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">0.000122727761</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366718491688</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.357245673744</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">-738.723964165432</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417479868012</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.306484297420</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">0.435738508828</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439515247105</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.284448918327</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">0.000053956824</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">0.000122727761</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.366718491688</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.357245673744</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.47912178" y3="-0.6247264" z3="2.56388024">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-3.09797897" y3="-1.17481502" z3="1.83049927">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.04938231" y3="-1.35883066" z3="3.26527042">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.65517645" y3="-0.13345989" z3="2.00992094">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-3.31253066" y3="0.38638543" z3="3.34716307">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-4.03794822" y3="-0.17195804" z3="3.96030441">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-3.89403958" y3="1.01716842" z3="2.64505583">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.49414513" y3="1.31614985" z3="4.25034601">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.17470452" y3="1.95124321" z3="4.84349478">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-1.90776839" y3="2.00256952" z3="3.60509951">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-1.51375336" y3="0.64948689" z3="5.23105349">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-0.99298859" y3="1.45265348" z3="5.77921261">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-0.7443855" y3="0.08559062" z3="4.66748969">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.16000814" y3="-0.32773229" z3="6.21986907">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.50509282" y3="-1.0284556" z3="8.61383474">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.22338324" y3="-1.71551739" z3="8.13046751">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-3.03331035" y3="-0.56009774" z3="9.47356413">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.34181864" y3="-1.86155077" z3="9.17884482">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.73182312" y3="-2.57377606" z3="9.93606324">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.63862472" y3="-1.19317603" z3="9.71687388">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.56985202" y3="-2.63714845" z3="8.11320266">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.13419793" y3="-1.91630996" z3="7.39770785">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-1.27848276" y3="-3.24272354" z3="7.51850436">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.53541177" y3="-3.52822866" z3="8.67849916">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.09672626" y3="-4.25808132" z3="9.38697193">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="1.23474424" y3="-2.91019956" z3="9.27492993">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.31560137" y3="-4.27755984" z3="7.60003606">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.79267508" y3="-3.57117535" z3="6.89703407">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="2.10871124" y3="-4.91487675" z3="8.03233613">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="0.64469874" y3="-4.92504366" z3="7.00707462">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-2.74658934" y3="-1.32918884" z3="5.75229018">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.11435162" y3="0.00640078" z3="7.5954179">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.3770973" y3="0.75693552" z3="7.90690358">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.3744703" y3="0.72012395" z3="6.57825045">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.14416735" y3="0.32266911" z3="5.57319046">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-8.29339884" y3="1.33062017" z3="6.5003577">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.59756639" y3="-0.14540383" z3="7.22925757">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.1989939" y3="1.52981404" z3="7.12038342">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.00269614" y3="2.3983434" z3="6.46751843">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-6.46157511" y3="1.94400022" z3="8.11388757">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-4.90802727" y3="0.7141404" z3="7.22375222">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.67064453" y3="0.27184891" z3="6.24015343">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.04414521" y3="-0.13224519" z3="7.92046881">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.7455307" y3="1.58814922" z3="7.68876842">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.43738679" y3="2.61485853" z3="7.07956699">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.55537947" y3="1.52358542" z3="8.79311669">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" 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 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" 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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