<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.45925836" y3="2.2742616" z3="3.96553559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.631558" y3="2.96754286" z3="4.20438872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.24687208" y3="2.39729757" z3="4.7334636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8898335" y3="2.58775647" z3="2.99514096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.95610917" y3="0.83255502" z3="3.89085976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.52822527" y3="0.54239279" z3="4.86662939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12395669" y3="0.76695583" z3="3.16217722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03015398" y3="-0.18259785" z3="3.48091149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.57379806" y3="-1.19009879" z3="3.42850439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35226758" y3="0.06239075" z3="2.44875017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28914633" y3="-0.25192348" z3="4.36156365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.02745428" y3="-0.8961381" z3="3.853455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72578108" y3="0.75764299" z3="4.49142357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08933673" y3="-0.8595911" z3="5.7478274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12236609" y3="-0.54339351" z3="8.08646612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.63441317" y3="-1.5000727" z3="8.28885116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39850562" y3="0.1370981" z3="8.91807472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.59954426" y3="-0.75791631" z3="8.15665937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3170403" y3="-1.06744813" z3="9.1838947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09666062" y3="0.21402971" z3="7.98755117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03967331" y3="-1.76895034" z3="7.15009784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.0609754" y3="-1.82602296" z3="7.27837459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.21708219" y3="-1.38539471" z3="6.12899061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.63577255" y3="-3.17822296" z3="7.23825439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.13264417" y3="-3.81575879" z3="6.48635049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69875316" y3="-3.12977917" z3="6.94285997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.50161229" y3="-3.82912906" z3="8.61399724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.10104543" y3="-3.29513276" z3="9.37220959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.8541347" y3="-4.87622855" z3="8.59596384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54980683" y3="-3.83216041" z3="8.96160538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45045964" y3="-2.03240365" z3="5.93939038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62104183" y3="0.03390376" z3="6.77847443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.00225801" y3="0.86216769" z3="6.41618499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.85121139" y3="-1.13165731" z3="8.45286969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53241904" y3="-0.33806619" z3="8.81522187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.83683778" y3="-1.9368055" z3="9.21053182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29287179" y3="-1.5495893" z3="7.52956438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.45171402" y3="-0.58360248" z3="8.18055167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.02201379" y3="-0.18634695" z3="9.12097516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.79616507" y3="-1.40513442" z3="7.84866501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4408001" y3="0.50624538" z3="7.11474886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.26005958" y3="1.23227906" z3="7.30980611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65782832" y3="0.06730074" z3="6.12303931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.15736997" y3="1.34680469" z3="6.99580634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.12010273" y3="2.21344891" z3="6.08515468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.75859901" y3="1.61794776" z3="8.01607141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4593,2.2743,3.9655;-.6316,2.9675,4.2044;-2.2469,2.3973,4.7335;-1.8898,2.5878,2.9951;-.9561,.8326,3.8909;-.5282,.5424,4.8666;-.124,.767,3.1622;-2.0302,-.1826,3.4809;-1.5738,-1.1901,3.4285;-2.3523,.0624,2.4488;-3.2891,-.2519,4.3616;-4.0275,-.8961,3.8535;-3.7258,.7576,4.4914;-3.0893,-.8596,5.7478;-2.1224,-.5434,8.0865;-2.6344,-1.5001,8.2889;-2.3985,.1371,8.9181;-.5995,-.7579,8.1567;-.317,-1.0674,9.1839;-.0967,.214,7.9876;-.0397,-1.769,7.1501;1.061,-1.826,7.2784;-.2171,-1.3854,6.129;-.6358,-3.1782,7.2383;-.1326,-3.8158,6.4864;-1.6988,-3.1298,6.9429;-.5016,-3.8291,8.614;-1.101,-3.2951,9.3722;-.8541,-4.8762,8.596;.5498,-3.8322,8.9616;-3.4505,-2.0324,5.9394;-2.621,.0339,6.7785;-2.0023,.8622,6.4162;-6.8512,-1.1317,8.4529;-7.5324,-.3381,8.8152;-6.8368,-1.9368,9.2105;-7.2929,-1.5496,7.5296;-5.4517,-.5836,8.1806;-5.022,-.1863,9.121;-4.7962,-1.4051,7.8487;-5.4408,.5062,7.1147;-6.2601,1.2323,7.3098;-5.6578,.0673,6.123;-4.1574,1.3468,6.9958;-4.1201,2.2134,6.0852;-3.7586,1.6179,8.0161;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729566312747</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">0.012542716676 0.001221001882 0.037732938089 0.008512584798</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">-0.012687653 0.000176888 0.000329802 0.000445254 0.000555935 0.000729336 0.000990260 0.001208321 0.001517231 0.001759224 0.002293476 0.002882509 0.003306045 0.003890889 0.004623235 0.004950609 0.005443616 0.006920263 0.007646467 0.008781603 0.009532444 0.010274652 0.011514488 0.012698213 0.018045853 0.019134486 0.021958390 0.023152829 0.028908594 0.030326407 0.032363894 0.034411097 0.035907417 0.040688513 0.042134945 0.043681255 0.047952538 0.049969677 0.050328933 0.050564987 0.051129494 0.051423094 0.052566724 0.053025131 0.055482997 0.056484198 0.057838023 0.058389917 0.060685932 0.061809043 0.064257221 0.067057491 0.073918168 0.076597479 0.076809529 0.077861414 0.078486365 0.081769752 0.084806684 0.088888346 0.096884857 0.099126802 0.102157967 0.104329843 0.107747854 0.110750331 0.113708387 0.114747949 0.115745103 0.117110070 0.119408426 0.131227678 0.138751735 0.140039960 0.152392075 0.153944019 0.162205275 0.164620760 0.170070078 0.174797922 0.177450541 0.182157626 0.185301090 0.199465492 0.208217399 0.212656588 0.215169334 0.234178791 0.256293101 0.267804377 0.324045455 0.325976757 0.352631434 0.373287653 0.407711176 0.449953414 0.496857206 0.542851910 0.549951423 0.588167962 0.596737035 0.646351162 0.687839072 0.722575695 0.743624810 0.745106335 0.755538382 0.758893670 0.766000432 0.769147572 0.782583566 0.784687054 0.788697142 0.796578367 0.799061202 0.811739168 0.820109220 0.825242593 0.836765600 0.848260419 0.854912767 0.864759579 0.885939048 0.892124990 0.897823586 0.902718912 0.915907629 0.918228158 0.921858774 0.956685134 1.220331369 1.478591591</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.45711326" y3="2.27318279" z3="3.96206813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.62888365" y3="2.96610292" z3="4.19998648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.24299786" y3="2.3993657" z3="4.7301944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.88863575" y3="2.58660564" z3="2.9921281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.95565147" y3="0.83076296" z3="3.88936248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.52780516" y3="0.54179401" z3="4.86532471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12419066" y3="0.76490553" z3="3.15989844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03035639" y3="-0.18492782" z3="3.48219207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.57352515" y3="-1.19222099" z3="3.43121151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35308622" y3="0.05827058" z3="2.4495946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28817" y3="-0.25276224" z3="4.36486663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.02758065" y3="-0.89642584" z3="3.85759296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72474571" y3="0.75698128" z3="4.4871882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0905071" y3="-0.86089445" z3="5.75381877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10967168" y3="-0.54694069" z3="8.086948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.62195455" y3="-1.50316979" z3="8.2915571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38694666" y3="0.13555179" z3="8.91743588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58648439" y3="-0.76267481" z3="8.1617593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30665578" y3="-1.07440523" z3="9.18917608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08120041" y3="0.2085691" z3="7.99525329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02828354" y3="-1.77324371" z3="7.1539298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.0720282" y3="-1.83629796" z3="7.28342442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2036459" y3="-1.38570772" z3="6.13411342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.63235515" y3="-3.17941361" z3="7.23811092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.13188014" y3="-3.81854443" z3="6.48575067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69495981" y3="-3.1243812" z3="6.9414382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.5024764" y3="-3.83286138" z3="8.61321669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.1018344" y3="-3.29827565" z3="9.37108886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.8572484" y3="-4.87918906" z3="8.59368685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54839187" y3="-3.83847764" z3="8.96270155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46842075" y3="-2.03216541" z3="5.94404068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60359977" y3="0.01904146" z3="6.77537275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.01336505" y3="0.86977616" z3="6.41738714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.84791559" y3="-1.13443629" z3="8.4529634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53244372" y3="-0.34589795" z3="8.82052042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.82358539" y3="-1.94047841" z3="9.20929586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29198857" y3="-1.55394965" z3="7.5315818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.45398684" y3="-0.57650952" z3="8.172823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.02063378" y3="-0.17741863" z3="9.11079845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.79365095" y3="-1.39053666" z3="7.83189075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46072588" y3="0.51539226" z3="7.10956531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.29378018" y3="1.22656834" z3="7.30424443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66550955" y3="0.07593142" z3="6.11587244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1951029" y3="1.37694006" z3="7.00232363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.14296176" y3="2.23687542" z3="6.09764377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.76787196" y3="1.62004552" z3="8.01654594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4571,2.2732,3.9621;-.6289,2.9661,4.2;-2.243,2.3994,4.7302;-1.8886,2.5866,2.9921;-.9557,.8308,3.8894;-.5278,.5418,4.8653;-.1242,.7649,3.1599;-2.0304,-.1849,3.4822;-1.5735,-1.1922,3.4312;-2.3531,.0583,2.4496;-3.2882,-.2528,4.3649;-4.0276,-.8964,3.8576;-3.7247,.757,4.4872;-3.0905,-.8609,5.7538;-2.1097,-.5469,8.0869;-2.622,-1.5032,8.2916;-2.3869,.1356,8.9174;-.5865,-.7627,8.1618;-.3067,-1.0744,9.1892;-.0812,.2086,7.9953;-.0283,-1.7732,7.1539;1.072,-1.8363,7.2834;-.2036,-1.3857,6.1341;-.6324,-3.1794,7.2381;-.1319,-3.8185,6.4858;-1.695,-3.1244,6.9414;-.5025,-3.8329,8.6132;-1.1018,-3.2983,9.3711;-.8572,-4.8792,8.5937;.5484,-3.8385,8.9627;-3.4684,-2.0322,5.944;-2.6036,.019,6.7754;-2.0134,.8698,6.4174;-6.8479,-1.1344,8.453;-7.5324,-.3459,8.8205;-6.8236,-1.9405,9.2093;-7.292,-1.5539,7.5316;-5.454,-.5765,8.1728;-5.0206,-.1774,9.1108;-4.7937,-1.3905,7.8319;-5.4607,.5154,7.1096;-6.2938,1.2266,7.3042;-5.6655,.0759,6.1159;-4.1951,1.3769,7.0023;-4.143,2.2369,6.0976;-3.7679,1.62,8.0165;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728760830921</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">0.008196763514 0.000838874785 0.038404766884 0.008512644729</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">-0.013139808 0.000176766 0.000328824 0.000446487 0.000558194 0.000738725 0.001006344 0.001208752 0.001518157 0.001757108 0.002291345 0.002882365 0.003308122 0.003886718 0.004631776 0.004916747 0.005448904 0.006929789 0.007649412 0.008797792 0.009527901 0.010298089 0.011532622 0.012699133 0.018063569 0.019194867 0.021953129 0.023161427 0.028936871 0.030325851 0.032375257 0.034410277 0.035909343 0.040689300 0.042135442 0.043681275 0.047954459 0.049971430 0.050330635 0.050570975 0.051130045 0.051423953 0.052560651 0.053019290 0.055489460 0.056494971 0.057844996 0.058389788 0.060668329 0.061812244 0.064253251 0.067058804 0.073918185 0.076602368 0.076809650 0.077861084 0.078490153 0.081767132 0.084808589 0.088882007 0.096887095 0.099119441 0.102155964 0.104317665 0.107748017 0.110751468 0.113707969 0.114747651 0.115744272 0.117112108 0.119407116 0.131231148 0.138751360 0.140041027 0.152397880 0.153941845 0.162207837 0.164622908 0.170070672 0.174798262 0.177449414 0.182156765 0.185300296 0.199463598 0.208228239 0.212660579 0.215167151 0.234187141 0.256292526 0.267814395 0.324047054 0.325977162 0.352631285 0.373287547 0.407710780 0.449953254 0.496857269 0.542850679 0.549951243 0.588166577 0.596735169 0.646350971 0.687838705 0.722557573 0.743624368 0.745106143 0.755538235 0.758893612 0.766000427 0.769146194 0.782583482 0.784686801 0.788697113 0.796578266 0.799060944 0.811737199 0.820108903 0.825241789 0.836765409 0.848253454 0.854911611 0.864756704 0.885937436 0.892124777 0.897822315 0.902718557 0.915906580 0.918227024 0.921858333 0.956665754 1.220280586 1.478585315</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.45481921" y3="2.27149468" z3="3.95800818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.62553959" y3="2.96390393" z3="4.19369765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.23853373" y3="2.40095711" z3="4.7270673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.88772151" y3="2.58399587" z3="2.98841019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.95594065" y3="0.82807203" z3="3.88833538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.52837441" y3="0.54099406" z3="4.86481514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12533286" y3="0.7602673" z3="3.15808758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03231234" y3="-0.18740764" z3="3.48487087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.57622339" y3="-1.19516599" z3="3.43753256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35481276" y3="0.05263361" z3="2.45129063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28892945" y3="-0.25158108" z3="4.36962592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.02960696" y3="-0.89549009" z3="3.86427148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72527718" y3="0.75869522" z3="4.48483411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08929675" y3="-0.85988114" z3="5.76060472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09699843" y3="-0.54881832" z3="8.08826109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.61201066" y3="-1.50338331" z3="8.29407825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37460912" y3="0.1360035" z3="8.91782402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57440535" y3="-0.7670089" z3="8.16633793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29751113" y3="-1.08041083" z3="9.19383902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.06711432" y3="0.20354895" z3="8.00114489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01754673" y3="-1.77749939" z3="7.15775745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.08197864" y3="-1.84601965" z3="7.29128526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18812814" y3="-1.38698344" z3="6.13831402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.62896224" y3="-3.18074307" z3="7.2373084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.12998424" y3="-3.82084388" z3="6.48472716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69088979" y3="-3.11985654" z3="6.9384304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.50417417" y3="-3.83744194" z3="8.61144767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.10316189" y3="-3.3022375" z3="9.36920097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.86232271" y3="-4.88259317" z3="8.58941351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54603494" y3="-3.84715275" z3="8.96311351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47876364" y3="-2.03094929" z3="5.94975263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5820951" y3="0.00611116" z3="6.77261002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02245322" y3="0.87958014" z3="6.42136063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.84436143" y3="-1.13867611" z3="8.45266867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53282229" y3="-0.35665203" z3="8.82714916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.80768354" y3="-1.94598044" z3="9.20713912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29171344" y3="-1.5604821" z3="7.53394669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.45648697" y3="-0.56991791" z3="8.16395805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.01977772" y3="-0.16935041" z3="9.09970425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.79240351" y3="-1.37767159" z3="7.81539812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.47928458" y3="0.52419286" z3="7.10304399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.32324782" y3="1.22246582" z3="7.29711925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67153599" y3="0.08521405" z3="6.10705594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23350767" y3="1.40858908" z3="7.00916582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.16396679" y3="2.26018398" z3="6.10773862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.78133895" y3="1.62375138" z3="8.01614199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4548,2.2715,3.958;-.6255,2.9639,4.1937;-2.2385,2.401,4.7271;-1.8877,2.584,2.9884;-.9559,.8281,3.8883;-.5284,.541,4.8648;-.1253,.7603,3.1581;-2.0323,-.1874,3.4849;-1.5762,-1.1952,3.4375;-2.3548,.0526,2.4513;-3.2889,-.2516,4.3696;-4.0296,-.8955,3.8643;-3.7253,.7587,4.4848;-3.0893,-.8599,5.7606;-2.097,-.5488,8.0883;-2.612,-1.5034,8.2941;-2.3746,.136,8.9178;-.5744,-.767,8.1663;-.2975,-1.0804,9.1938;-.0671,.2035,8.0011;-.0175,-1.7775,7.1578;1.082,-1.846,7.2913;-.1881,-1.387,6.1383;-.629,-3.1807,7.2373;-.13,-3.8208,6.4847;-1.6909,-3.1199,6.9384;-.5042,-3.8374,8.6114;-1.1032,-3.3022,9.3692;-.8623,-4.8826,8.5894;.546,-3.8472,8.9631;-3.4788,-2.0309,5.9498;-2.5821,.0061,6.7726;-2.0225,.8796,6.4214;-6.8444,-1.1387,8.4527;-7.5328,-.3567,8.8271;-6.8077,-1.946,9.2071;-7.2917,-1.5605,7.5339;-5.4565,-.5699,8.164;-5.0198,-.1694,9.0997;-4.7924,-1.3777,7.8154;-5.4793,.5242,7.103;-6.3232,1.2225,7.2971;-5.6715,.0852,6.1071;-4.2335,1.4086,7.0092;-4.164,2.2602,6.1077;-3.7813,1.6238,8.0161;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728312447139</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">0.004384663740 0.000541729059 0.031322093036 0.008512813041</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">-0.011740253 0.000176284 0.000324966 0.000439824 0.000549558 0.000731389 0.001020506 0.001202175 0.001517262 0.001760675 0.002290367 0.002874287 0.003310733 0.003851980 0.004624274 0.004819629 0.005439221 0.006907564 0.007650123 0.008745149 0.009519285 0.010288001 0.011554694 0.012695998 0.018049441 0.019199744 0.021946283 0.023163210 0.028927793 0.030323052 0.032369624 0.034409579 0.035905930 0.040689363 0.042135480 0.043681283 0.047955239 0.049971408 0.050330344 0.050569903 0.051129886 0.051423922 0.052558600 0.053016304 0.055488998 0.056495152 0.057843121 0.058388960 0.060656604 0.061812191 0.064250928 0.067058401 0.073918160 0.076600549 0.076809396 0.077860545 0.078489357 0.081764318 0.084807834 0.088876065 0.096887165 0.099116972 0.102154502 0.104314235 0.107747568 0.110751471 0.113707840 0.114747642 0.115744096 0.117112028 0.119406493 0.131231129 0.138751254 0.140040089 0.152397662 0.153940916 0.162208112 0.164623037 0.170070615 0.174798928 0.177449871 0.182156886 0.185300152 0.199464833 0.208227476 0.212660198 0.215168684 0.234187348 0.256291605 0.267811887 0.324048031 0.325977250 0.352631114 0.373286838 0.407710874 0.449952978 0.496857286 0.542856167 0.549951758 0.588164768 0.596733913 0.646354429 0.687840923 0.722580140 0.743636891 0.745107272 0.755542240 0.758894167 0.766000419 0.769150704 0.782584252 0.784688143 0.788697193 0.796578684 0.799062688 0.811738980 0.820112737 0.825247704 0.836765657 0.848363343 0.854931601 0.864772014 0.885937143 0.892124407 0.897836511 0.902721091 0.915929519 0.918233125 0.921861638 0.956913376 1.220522318 1.478587927</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.45252593" y3="2.26867984" z3="3.95113337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.6211341" y3="2.96008563" z3="4.1823432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.23381866" y3="2.40381787" z3="4.72136311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.88682965" y3="2.57823614" z3="2.98122986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.95793591" y3="0.8234954" z3="3.88748543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.53227115" y3="0.5393798" z3="4.86557677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12749338" y3="0.75070645" z3="3.15755427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03719975" y3="-0.19068176" z3="3.48866232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.58398858" y3="-1.19997691" z3="3.44760977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35902165" y3="0.04462443" z3="2.45367492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29192454" y3="-0.24758812" z3="4.37627812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.03558925" y3="-0.89165495" z3="3.87534786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72647065" y3="0.76392666" z3="4.48561335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08586391" y3="-0.85547187" z3="5.76791931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08558713" y3="-0.54657733" z3="8.09096491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.60510721" y3="-1.49846289" z3="8.29821186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36158039" y3="0.14125095" z3="8.91935862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56397787" y3="-0.76965287" z3="8.17151579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29016503" y3="-1.08419538" z3="9.19935855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0540102" y3="0.19973221" z3="8.00691679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00770629" y3="-1.78076328" z3="7.16312433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.09067795" y3="-1.85503453" z3="7.30331784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17065104" y3="-1.38711077" z3="6.14360752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.62659724" y3="-3.18112069" z3="7.23556113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.1278883" y3="-3.82098276" z3="6.48250275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.68736156" y3="-3.11381384" z3="6.9330917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.5091596" y3="-3.84356674" z3="8.60764811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.10677037" y3="-3.30747466" z3="9.36588824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.87365019" y3="-4.88649752" z3="8.58085653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.54017706" y3="-3.86110245" z3="8.96198041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47746737" y3="-2.02850234" z3="5.95581385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.56352596" y3="0.00117493" z3="6.77226049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02930281" y3="0.89191749" z3="6.42787075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.83872035" y3="-1.14683207" z3="8.45014088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53255812" y3="-0.37340548" z3="8.83294087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78794331" y3="-1.95638412" z3="9.20144847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28863863" y3="-1.57069802" z3="7.53365778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.45773832" y3="-0.56460604" z3="8.15462505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.01990984" y3="-0.16251481" z3="9.08909992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.78822281" y3="-1.36561337" z3="7.80046434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49408204" y3="0.53226219" z3="7.09649209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.34780177" y3="1.21888829" z3="7.28932548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67410443" y3="0.09499375" z3="6.09767135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26482976" y3="1.43590546" z3="7.01598623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18106799" y3="2.28208161" z3="6.1170575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.79663078" y3="1.6295827" z3="8.01733647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4525,2.2687,3.9511;-.6211,2.9601,4.1823;-2.2338,2.4038,4.7214;-1.8868,2.5782,2.9812;-.9579,.8235,3.8875;-.5323,.5394,4.8656;-.1275,.7507,3.1576;-2.0372,-.1907,3.4887;-1.584,-1.2,3.4476;-2.359,.0446,2.4537;-3.2919,-.2476,4.3763;-4.0356,-.8917,3.8753;-3.7265,.7639,4.4856;-3.0859,-.8555,5.7679;-2.0856,-.5466,8.091;-2.6051,-1.4985,8.2982;-2.3616,.1413,8.9194;-.564,-.7697,8.1715;-.2902,-1.0842,9.1994;-.054,.1997,8.0069;-.0077,-1.7808,7.1631;1.0907,-1.855,7.3033;-.1707,-1.3871,6.1436;-.6266,-3.1811,7.2356;-.1279,-3.821,6.4825;-1.6874,-3.1138,6.9331;-.5092,-3.8436,8.6076;-1.1068,-3.3075,9.3659;-.8737,-4.8865,8.5809;.5402,-3.8611,8.962;-3.4775,-2.0285,5.9558;-2.5635,.0012,6.7723;-2.0293,.8919,6.4279;-6.8387,-1.1468,8.4501;-7.5326,-.3734,8.8329;-6.7879,-1.9564,9.2014;-7.2886,-1.5707,7.5337;-5.4577,-.5646,8.1546;-5.0199,-.1625,9.0891;-4.7882,-1.3656,7.8005;-5.4941,.5323,7.0965;-6.3478,1.2189,7.2893;-5.6741,.095,6.0977;-4.2648,1.4359,7.016;-4.1811,2.2821,6.1171;-3.7966,1.6296,8.0173;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728184693361</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">0.001921212402 0.000262401479 0.021885589535 0.008512175750</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">-0.009670262 0.000174443 0.000245840 0.000392178 0.000510473 0.000685382 0.000965937 0.001184705 0.001521226 0.001751839 0.002278018 0.002856870 0.003289407 0.003808758 0.004578792 0.004703150 0.005417836 0.006873946 0.007646779 0.008685128 0.009513954 0.010268488 0.011544641 0.012687896 0.018035124 0.019189979 0.021946331 0.023163906 0.028920683 0.030321524 0.032367909 0.034409525 0.035907588 0.040689499 0.042135712 0.043681369 0.047955440 0.049971431 0.050330039 0.050569576 0.051129888 0.051423893 0.052558130 0.053015766 0.055488648 0.056494720 0.057843238 0.058388811 0.060655758 0.061812726 0.064251823 0.067059308 0.073918332 0.076604966 0.076809789 0.077860445 0.078489487 0.081764864 0.084809526 0.088885637 0.096888022 0.099116361 0.102154801 0.104319080 0.107748429 0.110751471 0.113707825 0.114748404 0.115745089 0.117115593 0.119406148 0.131233979 0.138751192 0.140043868 0.152400244 0.153942837 0.162213063 0.164628057 0.170072844 0.174807781 0.177456494 0.182159501 0.185299637 0.199472048 0.208251444 0.212660050 0.215174915 0.234192614 0.256290692 0.267809322 0.324049312 0.325983933 0.352630808 0.373295840 0.407711484 0.449952742 0.496858379 0.542854435 0.549951999 0.588190920 0.596745425 0.646356976 0.687846382 0.722578748 0.743669484 0.745113050 0.755548450 0.758894808 0.766000555 0.769169879 0.782591128 0.784690726 0.788697567 0.796578636 0.799067146 0.811741121 0.820114799 0.825252248 0.836768023 0.848492113 0.854967225 0.864775881 0.885937236 0.892128756 0.897853855 0.902727386 0.915953689 0.918262962 0.921873517 0.957242901 1.220520277 1.478660635</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.45049922" y3="2.26412429" z3="3.94081653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.61645719" y3="2.95435118" z3="4.16597828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.22918608" y3="2.40628642" z3="4.71239054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.88637716" y3="2.56944752" z3="2.97025551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.96080896" y3="0.81691902" z3="3.88452553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.53655733" y3="0.536403" z3="4.86422818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13088272" y3="0.73754206" z3="3.15470927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.04408666" y3="-0.19531384" z3="3.49210144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.5950299" y3="-1.20661352" z3="3.45658397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.36710987" y3="0.03539017" z3="2.45641246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29533479" y3="-0.24292213" z3="4.38468111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.04413306" y3="-0.8860431" z3="3.89010723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72590066" y3="0.77051179" z3="4.49037761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08179883" y3="-0.8488681" z3="5.77651296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07590797" y3="-0.53951175" z3="8.09585855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.59959624" y3="-1.48862538" z3="8.3054181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3490395" y3="0.15151402" z3="8.92285457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55533418" y3="-0.76892147" z3="8.17827953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28490665" y3="-1.08549845" z3="9.20641561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.04142421" y3="0.19874693" z3="8.01529376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00021995" y3="-1.78073127" z3="7.16978805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.09692639" y3="-1.86179913" z3="7.3164244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15489752" y3="-1.38282259" z3="6.15058373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.62773887" y3="-3.17778" z3="7.23317126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.12970964" y3="-3.81671203" z3="6.47875648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.68713557" y3="-3.10249325" z3="6.92711286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.51939798" y3="-3.84853667" z3="8.6019978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.11415059" y3="-3.3112336" z3="9.36166223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.89348821" y3="-4.88801568" z3="8.56838464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.52891348" y3="-3.87788078" z3="8.95899225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4719361" y3="-2.0239739" z3="5.96500485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.55142324" y3="0.00453614" z3="6.77558759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03389588" y3="0.90562158" z3="6.43504808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.83065294" y3="-1.15964138" z3="8.44240701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53085603" y3="-0.39529107" z3="8.83190588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.76936947" y3="-1.97269352" z3="9.18893185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27914132" y3="-1.58347276" z3="7.52530011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.4557461" y3="-0.56358584" z3="8.14679198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.02010433" y3="-0.16210525" z3="9.08248162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.77978637" y3="-1.35708852" z3="7.7873097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50180765" y3="0.53818056" z3="7.09385004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.36233123" y3="1.21578492" z3="7.28759377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67378848" y3="0.10518296" z3="6.09197714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.28273644" y3="1.45385613" z3="7.0233012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.19159023" y3="2.29881915" z3="6.12726489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.80753332" y3="1.63541338" z3="8.02245809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4505,2.2641,3.9408;-.6165,2.9544,4.166;-2.2292,2.4063,4.7124;-1.8864,2.5694,2.9703;-.9608,.8169,3.8845;-.5366,.5364,4.8642;-.1309,.7375,3.1547;-2.0441,-.1953,3.4921;-1.595,-1.2066,3.4566;-2.3671,.0354,2.4564;-3.2953,-.2429,4.3847;-4.0441,-.886,3.8901;-3.7259,.7705,4.4904;-3.0818,-.8489,5.7765;-2.0759,-.5395,8.0959;-2.5996,-1.4886,8.3054;-2.349,.1515,8.9229;-.5553,-.7689,8.1783;-.2849,-1.0855,9.2064;-.0414,.1987,8.0153;-.0002,-1.7807,7.1698;1.0969,-1.8618,7.3164;-.1549,-1.3828,6.1506;-.6277,-3.1778,7.2332;-.1297,-3.8167,6.4788;-1.6871,-3.1025,6.9271;-.5194,-3.8485,8.602;-1.1142,-3.3112,9.3617;-.8935,-4.888,8.5684;.5289,-3.8779,8.959;-3.4719,-2.024,5.965;-2.5514,.0045,6.7756;-2.0339,.9056,6.435;-6.8307,-1.1596,8.4424;-7.5309,-.3953,8.8319;-6.7694,-1.9727,9.1889;-7.2791,-1.5835,7.5253;-5.4557,-.5636,8.1468;-5.0201,-.1621,9.0825;-4.7798,-1.3571,7.7873;-5.5018,.5382,7.0939;-6.3623,1.2158,7.2876;-5.6738,.1052,6.092;-4.2827,1.4539,7.0233;-4.1916,2.2988,6.1273;-3.8075,1.6354,8.0225;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728206568245</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">0.000602362799 0.000128880627 0.024220615896 0.008513358488</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">-0.009375282 0.000175412 0.000228583 0.000406471 0.000512383 0.000660470 0.000944231 0.001185413 0.001519810 0.001737137 0.002276391 0.002853074 0.003288834 0.003832167 0.004583991 0.004698829 0.005421502 0.006870124 0.007646369 0.008680141 0.009512363 0.010277922 0.011544563 0.012690567 0.018030173 0.019186749 0.021948087 0.023162237 0.028917678 0.030321748 0.032367425 0.034409614 0.035909788 0.040689418 0.042135509 0.043681329 0.047955408 0.049971364 0.050329796 0.050569567 0.051130111 0.051423875 0.052557800 0.053015376 0.055488399 0.056494666 0.057842738 0.058388867 0.060655484 0.061812627 0.064249046 0.067059559 0.073918285 0.076603850 0.076809691 0.077859914 0.078489241 0.081764228 0.084809406 0.088884107 0.096888298 0.099120418 0.102154940 0.104319055 0.107748593 0.110751451 0.113707825 0.114748480 0.115744976 0.117115924 0.119405958 0.131234310 0.138751556 0.140043448 0.152400999 0.153943247 0.162213487 0.164627947 0.170073150 0.174808370 0.177456950 0.182159188 0.185302384 0.199471372 0.208258367 0.212659508 0.215176236 0.234196628 0.256289532 0.267806767 0.324049808 0.325985328 0.352631117 0.373296846 0.407712399 0.449953060 0.496858596 0.542861150 0.549951768 0.588195997 0.596758242 0.646357539 0.687846036 0.722605820 0.743669656 0.745112935 0.755550360 0.758894801 0.766001293 0.769169510 0.782591591 0.784691138 0.788697560 0.796578980 0.799067903 0.811741213 0.820114681 0.825252177 0.836769904 0.848491416 0.854967651 0.864778360 0.885936816 0.892130388 0.897854283 0.902728631 0.915955364 0.918278541 0.921875464 0.957243975 1.220578981 1.478687683</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.44631011" y3="2.25909314" z3="3.92819027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.60876612" y3="2.94717217" z3="4.14679275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.2218488" y3="2.40900825" z3="4.70131783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.88397828" y3="2.56045443" z3="2.95719916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.96332405" y3="0.80936535" z3="3.87916393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.53934667" y3="0.53231262" z3="4.85995323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1349147" y3="0.72205932" z3="3.14852781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.05245086" y3="-0.199466" z3="3.49460017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.60866973" y3="-1.21314689" z3="3.46222126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.37861056" y3="0.02814395" z3="2.45922676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29902334" y3="-0.23688911" z3="4.39389222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05440744" y3="-0.87731158" z3="3.90577803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72358172" y3="0.7790036" z3="4.49969482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07815129" y3="-0.84168125" z3="5.78491703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0692647" y3="-0.5304377" z3="8.10220582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.59584267" y3="-1.47725248" z3="8.31467396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33911274" y3="0.16345184" z3="8.92792412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54955205" y3="-0.76545515" z3="8.18482676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.2816238" y3="-1.08436734" z3="9.21289471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.03190092" y3="0.20055318" z3="8.02372849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00365182" y3="-1.77781411" z3="7.17570424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.09963319" y3="-1.86551039" z3="7.32718993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14380611" y3="-1.37585938" z3="6.15704836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.63228088" y3="-3.17139296" z3="7.2309322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.13546576" y3="-3.8096483" z3="6.47508063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69031813" y3="-3.08815353" z3="6.92192194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.53273131" y3="-3.84979285" z3="8.59656401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.12432718" y3="-3.3110572" z3="9.35770925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.91658087" y3="-4.88550886" z3="8.55654787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.51443644" y3="-3.89101512" z3="8.95579155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46396484" y3="-2.01874277" z3="5.97389838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54560375" y3="0.0117084" z3="6.78162039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03585253" y3="0.91720308" z3="6.44167058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82223261" y3="-1.17546617" z3="8.43116787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52938875" y3="-0.41951169" z3="8.82439399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.75549126" y3="-1.99278542" z3="9.17237378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26537176" y3="-1.59733562" z3="7.51053882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.45144485" y3="-0.56703656" z3="8.14220763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.02091296" y3="-0.16773948" z3="9.08124513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.76894979" y3="-1.35335418" z3="7.77906469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.50275046" y3="0.54046176" z3="7.09556537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.36599441" y3="1.21334038" z3="7.2926572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67231849" y3="0.11282598" z3="6.09110916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.28777344" y3="1.46127184" z3="7.03070507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.1946794" y3="2.3074882" z3="6.1369683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.81277018" y3="1.6392708" z3="8.03048278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4463,2.2591,3.9282;-.6088,2.9472,4.1468;-2.2218,2.409,4.7013;-1.884,2.5605,2.9572;-.9633,.8094,3.8792;-.5393,.5323,4.86;-.1349,.7221,3.1485;-2.0525,-.1995,3.4946;-1.6087,-1.2131,3.4622;-2.3786,.0281,2.4592;-3.299,-.2369,4.3939;-4.0544,-.8773,3.9058;-3.7236,.779,4.4997;-3.0782,-.8417,5.7849;-2.0693,-.5304,8.1022;-2.5958,-1.4773,8.3147;-2.3391,.1635,8.9279;-.5496,-.7655,8.1848;-.2816,-1.0844,9.2129;-.0319,.2006,8.0237;.0037,-1.7778,7.1757;1.0996,-1.8655,7.3272;-.1438,-1.3759,6.157;-.6323,-3.1714,7.2309;-.1355,-3.8096,6.4751;-1.6903,-3.0882,6.9219;-.5327,-3.8498,8.5966;-1.1243,-3.3111,9.3577;-.9166,-4.8855,8.5565;.5144,-3.891,8.9558;-3.464,-2.0187,5.9739;-2.5456,.0117,6.7816;-2.0359,.9172,6.4417;-6.8222,-1.1755,8.4312;-7.5294,-.4195,8.8244;-6.7555,-1.9928,9.1724;-7.2654,-1.5973,7.5105;-5.4514,-.567,8.1422;-5.0209,-.1677,9.0812;-4.7689,-1.3534,7.7791;-5.5028,.5405,7.0956;-6.366,1.2133,7.2927;-5.6723,.1128,6.0911;-4.2878,1.4613,7.0307;-4.1947,2.3075,6.137;-3.8128,1.6393,8.0305;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728259689104</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">0.000733020940 0.000123949173 0.024106365730 0.008510435761</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">-0.009608200 0.000179245 0.000329446 0.000454151 0.000559470 0.000644276 0.000955619 0.001196402 0.001519595 0.001730829 0.002286144 0.002859288 0.003299614 0.003853962 0.004592963 0.004721758 0.005424666 0.006880529 0.007647201 0.008685241 0.009514220 0.010277946 0.011545208 0.012690741 0.018031318 0.019186327 0.021947696 0.023162349 0.028920485 0.030322139 0.032368820 0.034409803 0.035908879 0.040689755 0.042135593 0.043681618 0.047955348 0.049971579 0.050329985 0.050569614 0.051130132 0.051423896 0.052557665 0.053015072 0.055488041 0.056493311 0.057842580 0.058388455 0.060656539 0.061812204 0.064248317 0.067059150 0.073918203 0.076604623 0.076809823 0.077859449 0.078489507 0.081764030 0.084809004 0.088887295 0.096888151 0.099120030 0.102154913 0.104321204 0.107748755 0.110751498 0.113707786 0.114748037 0.115744953 0.117115979 0.119405802 0.131234331 0.138751462 0.140043986 0.152401209 0.153942034 0.162213709 0.164627867 0.170072923 0.174808893 0.177456634 0.182159403 0.185303559 0.199472194 0.208256798 0.212658532 0.215176388 0.234195662 0.256288160 0.267805547 0.324049493 0.325985743 0.352630924 0.373297009 0.407712612 0.449953078 0.496858530 0.542861037 0.549951678 0.588196443 0.596758091 0.646358029 0.687845944 0.722609218 0.743669652 0.745113003 0.755550497 0.758894801 0.766001210 0.769171383 0.782591704 0.784691158 0.788697558 0.796579086 0.799067944 0.811741876 0.820114598 0.825252275 0.836770322 0.848493163 0.854968904 0.864778947 0.885936621 0.892130172 0.897854177 0.902728758 0.915955742 0.918279248 0.921875118 0.957251567 1.220596477 1.478690561</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.43938807" y3="2.25372448" z3="3.91599972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.59713287" y3="2.93827057" z3="4.12754717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.2109238" y3="2.41200232" z3="4.69142947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.87922984" y3="2.55216106" z3="2.94509955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.96502824" y3="0.80096732" z3="3.87299414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.54093599" y3="0.52615044" z3="4.85438296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13863724" y3="0.70510981" z3="3.14115403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.06126335" y3="-0.20273995" z3="3.49572842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.62378665" y3="-1.21919146" z3="3.46456827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39095682" y3="0.02368236" z3="2.46125918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30309027" y3="-0.22991825" z3="4.40158672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.06531306" y3="-0.866598" z3="3.91922571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72077888" y3="0.78862329" z3="4.50889271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07650012" y3="-0.83415158" z3="5.79140832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06590954" y3="-0.52106636" z3="8.10787757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.5938743" y3="-1.46649775" z3="8.32257629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33307267" y3="0.17439659" z3="8.93302307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54675065" y3="-0.75961123" z3="8.18940157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28006863" y3="-1.08023757" z3="9.21723306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.02659103" y3="0.20524346" z3="8.02961283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00474361" y3="-1.77242482" z3="7.1797073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.09972771" y3="-1.86571988" z3="7.33492843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13672292" y3="-1.3672847" z3="6.16147399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.63839186" y3="-3.16288459" z3="7.22862124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14255447" y3="-3.80107901" z3="6.47206481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69511745" y3="-3.07290789" z3="6.91689327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.54707635" y3="-3.84681928" z3="8.59195851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.13604444" y3="-3.3061926" z3="9.35381272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.93964554" y3="-4.87901809" z3="8.54701671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.49882538" y3="-3.89834426" z3="8.95341916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45806997" y3="-2.01235682" z3="5.98081246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54494249" y3="0.02118989" z3="6.7880506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03454162" y3="0.92551508" z3="6.4461838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81546871" y3="-1.19230213" z3="8.41885111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53031092" y3="-0.44361805" z3="8.81191804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.74798618" y3="-2.01371713" z3="9.15539345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.24950038" y3="-1.61175002" z3="7.49267879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.44670028" y3="-0.5736086" z3="8.14233188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.02430243" y3="-0.17673128" z3="9.08617799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.75816937" y3="-1.35448675" z3="7.77941091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49780883" y3="0.53887958" z3="7.1011738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.36042756" y3="1.21131642" z3="7.30219232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.6689473" y3="0.11601766" z3="6.09488912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.28195161" y3="1.45965389" z3="7.03858805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.19106796" y3="2.30947749" z3="6.14715072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.81228485" y3="1.63933256" z3="8.04118833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4394,2.2537,3.916;-.5971,2.9383,4.1275;-2.2109,2.412,4.6914;-1.8792,2.5522,2.9451;-.965,.801,3.873;-.5409,.5262,4.8544;-.1386,.7051,3.1412;-2.0613,-.2027,3.4957;-1.6238,-1.2192,3.4646;-2.391,.0237,2.4613;-3.3031,-.2299,4.4016;-4.0653,-.8666,3.9192;-3.7208,.7886,4.5089;-3.0765,-.8342,5.7914;-2.0659,-.5211,8.1079;-2.5939,-1.4665,8.3226;-2.3331,.1744,8.933;-.5468,-.7596,8.1894;-.2801,-1.0802,9.2172;-.0266,.2052,8.0296;.0047,-1.7724,7.1797;1.0997,-1.8657,7.3349;-.1367,-1.3673,6.1615;-.6384,-3.1629,7.2286;-.1426,-3.8011,6.4721;-1.6951,-3.0729,6.9169;-.5471,-3.8468,8.592;-1.136,-3.3062,9.3538;-.9396,-4.879,8.547;.4988,-3.8983,8.9534;-3.4581,-2.0124,5.9808;-2.5449,.0212,6.7881;-2.0345,.9255,6.4462;-6.8155,-1.1923,8.4189;-7.5303,-.4436,8.8119;-6.748,-2.0137,9.1554;-7.2495,-1.6118,7.4927;-5.4467,-.5736,8.1423;-5.0243,-.1767,9.0862;-4.7582,-1.3545,7.7794;-5.4978,.5389,7.1012;-6.3604,1.2113,7.3022;-5.6689,.116,6.0949;-4.282,1.4597,7.0386;-4.1911,2.3095,6.1472;-3.8123,1.6393,8.0412;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728295087038</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">0.000791373379 0.000120189427 0.023535008194 0.008515440166</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">-0.009571297 0.000180133 0.000304224 0.000468430 0.000600303 0.000641577 0.000974870 0.001209786 0.001522580 0.001730812 0.002296635 0.002862816 0.003304967 0.003856749 0.004593450 0.004723690 0.005424560 0.006882821 0.007647407 0.008685428 0.009517665 0.010278387 0.011545074 0.012690495 0.018031572 0.019186034 0.021946912 0.023162829 0.028920131 0.030322014 0.032368234 0.034409791 0.035908819 0.040689765 0.042135780 0.043681547 0.047955382 0.049971507 0.050329206 0.050569699 0.051129771 0.051423924 0.052557169 0.053014784 0.055487647 0.056492167 0.057841826 0.058388300 0.060655427 0.061812033 0.064247849 0.067059039 0.073918194 0.076604740 0.076809592 0.077858875 0.078489295 0.081763778 0.084808805 0.088887244 0.096888337 0.099119142 0.102155251 0.104320838 0.107748651 0.110751433 0.113707753 0.114747860 0.115744884 0.117116288 0.119405885 0.131234314 0.138751473 0.140045162 0.152400758 0.153941634 0.162214129 0.164627746 0.170072663 0.174808441 0.177456434 0.182159647 0.185303577 0.199472017 0.208256689 0.212657695 0.215174634 0.234195625 0.256286632 0.267808409 0.324049549 0.325986296 0.352631103 0.373298469 0.407712616 0.449953580 0.496858397 0.542863606 0.549951708 0.588198323 0.596759095 0.646358336 0.687846500 0.722611136 0.743670523 0.745113490 0.755550439 0.758894774 0.766001181 0.769171465 0.782592147 0.784691229 0.788697634 0.796579488 0.799068288 0.811743210 0.820114890 0.825253915 0.836770690 0.848500612 0.854971169 0.864781698 0.885937932 0.892130474 0.897855148 0.902728832 0.915955568 0.918279306 0.921875029 0.957286737 1.220600586 1.478690973</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.42957744" y3="2.24747417" z3="3.90730208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.58099816" y3="2.92584475" z3="4.11333986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.19642154" y3="2.41372311" z3="4.68567402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.87134438" y3="2.54678414" z3="2.93760782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.96694098" y3="0.79091714" z3="3.86589198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.54226169" y3="0.51475311" z3="4.84663715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14350182" y3="0.68682833" z3="3.13187546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.07264849" y3="-0.20430962" z3="3.49412552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.64358274" y3="-1.22429391" z3="3.4612158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40609102" y3="0.0243251" z3="2.4614088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30928121" y3="-0.22096452" z3="4.40703256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07923353" y3="-0.85223735" z3="3.9297536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71882924" y3="0.80051182" z3="4.51718853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07770404" y3="-0.82677495" z3="5.79495548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06427271" y3="-0.51437976" z3="8.11109967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.59217295" y3="-1.45952308" z3="8.32683665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33022344" y3="0.18120946" z3="8.93644339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54529033" y3="-0.75356525" z3="8.19128601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.27851429" y3="-1.07419905" z3="9.2190436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.02457706" y3="0.21091465" z3="8.03133158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00535738" y3="-1.76704374" z3="7.18179936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.09969077" y3="-1.86315462" z3="7.33889278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13295991" y3="-1.36095458" z3="6.16363132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.64145135" y3="-3.15565625" z3="7.22822394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14501754" y3="-3.79477274" z3="6.47287469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69685455" y3="-3.06287218" z3="6.91363545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.55731997" y3="-3.84063559" z3="8.59128808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14557797" y3="-3.29740167" z3="9.35181374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.95567789" y3="-4.87033502" z3="8.54437849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.48707169" y3="-3.89834327" z3="8.95560697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45699194" y3="-2.00542394" z3="5.98346679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54612" y3="0.02889427" z3="6.79250947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03228048" y3="0.93111545" z3="6.44844504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81139441" y3="-1.20875249" z3="8.40439332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53611619" y3="-0.46715306" z3="8.79284376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.74641799" y3="-2.03342876" z3="9.13748763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.2315903" y3="-1.62689275" z3="7.47111667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.44371066" y3="-0.57949788" z3="8.14585541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.03324204" y3="-0.18477141" z3="9.09599622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.74770607" y3="-1.35513251" z3="7.78615031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.49130681" y3="0.53747861" z3="7.1094232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.35202305" y3="1.21143025" z3="7.31373302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66468583" y3="0.11855915" z3="6.10176798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.27263427" y3="1.45572444" z3="7.04839733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18435646" y3="2.31049045" z3="6.16028512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.80718588" y3="1.63594776" z3="8.05382259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4296,2.2475,3.9073;-.581,2.9258,4.1133;-2.1964,2.4137,4.6857;-1.8713,2.5468,2.9376;-.9669,.7909,3.8659;-.5423,.5148,4.8466;-.1435,.6868,3.1319;-2.0726,-.2043,3.4941;-1.6436,-1.2243,3.4612;-2.4061,.0243,2.4614;-3.3093,-.221,4.407;-4.0792,-.8522,3.9298;-3.7188,.8005,4.5172;-3.0777,-.8268,5.795;-2.0643,-.5144,8.1111;-2.5922,-1.4595,8.3268;-2.3302,.1812,8.9364;-.5453,-.7536,8.1913;-.2785,-1.0742,9.219;-.0246,.2109,8.0313;.0054,-1.767,7.1818;1.0997,-1.8632,7.3389;-.133,-1.361,6.1636;-.6415,-3.1557,7.2282;-.145,-3.7948,6.4729;-1.6969,-3.0629,6.9136;-.5573,-3.8406,8.5913;-1.1456,-3.2974,9.3518;-.9557,-4.8703,8.5444;.4871,-3.8983,8.9556;-3.457,-2.0054,5.9835;-2.5461,.0289,6.7925;-2.0323,.9311,6.4484;-6.8114,-1.2088,8.4044;-7.5361,-.4672,8.7928;-6.7464,-2.0334,9.1375;-7.2316,-1.6269,7.4711;-5.4437,-.5795,8.1459;-5.0332,-.1848,9.096;-4.7477,-1.3551,7.7862;-5.4913,.5375,7.1094;-6.352,1.2114,7.3137;-5.6647,.1186,6.1018;-4.2726,1.4557,7.0484;-4.1844,2.3105,6.1603;-3.8072,1.6359,8.0538;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728312648639</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">0.000523970367 0.000111598721 0.017256681518 0.005937169139</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">-0.009601174 0.000182736 0.000328163 0.000475964 0.000573752 0.000643359 0.000981159 0.001207427 0.001523122 0.001731811 0.002295952 0.002863164 0.003304252 0.003858129 0.004594536 0.004722191 0.005425447 0.006880191 0.007647103 0.008685853 0.009514495 0.010278285 0.011545376 0.012690298 0.018031607 0.019185719 0.021947235 0.023163691 0.028919238 0.030322166 0.032368029 0.034409962 0.035912213 0.040690427 0.042136358 0.043681158 0.047955286 0.049971478 0.050328503 0.050569800 0.051129386 0.051423730 0.052556305 0.053014855 0.055487316 0.056492705 0.057841377 0.058387739 0.060656340 0.061811340 0.064247951 0.067058803 0.073918291 0.076604433 0.076809545 0.077858572 0.078488933 0.081764686 0.084808668 0.088888083 0.096888349 0.099118398 0.102154370 0.104320653 0.107748435 0.110751313 0.113707764 0.114748104 0.115744780 0.117116120 0.119406196 0.131234227 0.138751216 0.140044623 0.152398675 0.153941022 0.162214836 0.164627624 0.170072366 0.174808915 0.177456268 0.182159766 0.185302929 0.199472037 0.208255245 0.212658888 0.215173454 0.234194882 0.256285221 0.267805948 0.324048554 0.325986088 0.352630810 0.373298874 0.407712635 0.449953462 0.496858258 0.542864449 0.549951738 0.588199264 0.596760621 0.646358449 0.687846770 0.722615062 0.743670530 0.745113677 0.755550430 0.758894766 0.766001154 0.769171770 0.782592121 0.784691246 0.788697672 0.796579353 0.799068360 0.811742757 0.820114918 0.825253685 0.836770587 0.848502051 0.854971611 0.864782094 0.885938635 0.892129960 0.897854907 0.902728914 0.915955978 0.918279343 0.921875257 0.957286204 1.220604428 1.478691493</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.4236932" y3="2.24265442" z3="3.90310067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.57056345" y3="2.9158661" z3="4.10674882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.18730299" y3="2.41347401" z3="4.68353171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.86632734" y3="2.54453674" z3="2.9345916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.96991403" y3="0.78342031" z3="3.86066119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.5444091" y3="0.50491303" z3="4.84043774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14919502" y3="0.67425563" z3="3.12444954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.08267674" y3="-0.2050062" z3="3.49236427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.65982716" y3="-1.22744004" z3="3.45688315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41941982" y3="0.02649647" z3="2.46132793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.31478692" y3="-0.21513929" z3="4.41106816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09022701" y3="-0.84248808" z3="3.9376583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.7186599" y3="0.80832543" z3="4.523282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07889159" y3="-0.82242789" z3="5.79757052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06200263" y3="-0.5107592" z3="8.11277675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.5900702" y3="-1.45570266" z3="8.32908586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32756517" y3="0.18499943" z3="8.93813706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54305563" y3="-0.75022783" z3="8.19293405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.276566" y3="-1.0705636" z3="9.22088465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.02200003" y3="0.21407142" z3="8.03278337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00758077" y3="-1.76435079" z3="7.18407832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.10154935" y3="-1.86239796" z3="7.3430014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12828592" y3="-1.35772533" z3="6.16571819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.64196836" y3="-3.15180991" z3="7.22910382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14606999" y3="-3.79174164" z3="6.47405506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69687399" y3="-3.05666082" z3="6.91344848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56103099" y3="-3.83761267" z3="8.59190645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14766761" y3="-3.29244081" z3="9.35232659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.96338325" y3="-4.86576095" z3="8.54412391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.48287723" y3="-3.89955354" z3="8.95692668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45752558" y3="-2.00117367" z3="5.98583478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5449219" y3="0.03272738" z3="6.7945589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02990593" y3="0.93378045" z3="6.44952153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80900325" y3="-1.21902809" z3="8.39210428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54176497" y3="-0.48288082" z3="8.77558708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.74561697" y3="-2.04516403" z3="9.12373715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21787555" y3="-1.63732396" z3="7.45390929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.44279026" y3="-0.58133076" z3="8.14729953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.04215607" y3="-0.18761909" z3="9.10208625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.74026382" y3="-1.35235885" z3="7.79065575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48822066" y3="0.53852874" z3="7.11392336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.34903456" y3="1.21230095" z3="7.31885792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66067351" y3="0.12196634" z3="6.10507872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26864487" y3="1.45639646" z3="7.0562981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18069186" y3="2.31443955" z3="6.17100338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.80445238" y3="1.63399182" z3="8.06246596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4237,2.2427,3.9031;-.5706,2.9159,4.1067;-2.1873,2.4135,4.6835;-1.8663,2.5445,2.9346;-.9699,.7834,3.8607;-.5444,.5049,4.8404;-.1492,.6743,3.1244;-2.0827,-.205,3.4924;-1.6598,-1.2274,3.4569;-2.4194,.0265,2.4613;-3.3148,-.2151,4.4111;-4.0902,-.8425,3.9377;-3.7187,.8083,4.5233;-3.0789,-.8224,5.7976;-2.062,-.5108,8.1128;-2.5901,-1.4557,8.3291;-2.3276,.185,8.9381;-.5431,-.7502,8.1929;-.2766,-1.0706,9.2209;-.022,.2141,8.0328;.0076,-1.7644,7.1841;1.1015,-1.8624,7.343;-.1283,-1.3577,6.1657;-.642,-3.1518,7.2291;-.1461,-3.7917,6.4741;-1.6969,-3.0567,6.9134;-.561,-3.8376,8.5919;-1.1477,-3.2924,9.3523;-.9634,-4.8658,8.5441;.4829,-3.8996,8.9569;-3.4575,-2.0012,5.9858;-2.5449,.0327,6.7946;-2.0299,.9338,6.4495;-6.809,-1.219,8.3921;-7.5418,-.4829,8.7756;-6.7456,-2.0452,9.1237;-7.2179,-1.6373,7.4539;-5.4428,-.5813,8.1473;-5.0422,-.1876,9.1021;-4.7403,-1.3524,7.7907;-5.4882,.5385,7.1139;-6.349,1.2123,7.3189;-5.6607,.122,6.1051;-4.2686,1.4564,7.0563;-4.1807,2.3144,6.171;-3.8045,1.634,8.0625;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728317013895</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">0.000327289936 0.000057115458 0.003099341740 0.001079031743</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">-0.009597931 0.000181204 0.000303519 0.000477052 0.000585227 0.000650057 0.000981959 0.001215416 0.001525095 0.001731787 0.002295534 0.002863129 0.003303970 0.003858886 0.004594224 0.004723037 0.005424747 0.006879299 0.007648594 0.008686427 0.009512427 0.010277243 0.011546686 0.012690272 0.018031512 0.019185719 0.021947932 0.023163248 0.028919164 0.030322590 0.032367943 0.034409941 0.035915383 0.040690783 0.042136544 0.043681167 0.047955240 0.049971440 0.050327811 0.050569984 0.051129120 0.051423466 0.052555841 0.053013817 0.055487545 0.056492584 0.057841225 0.058387234 0.060655254 0.061808881 0.064243450 0.067058142 0.073918121 0.076604334 0.076809256 0.077858339 0.078488518 0.081763622 0.084808557 0.088887978 0.096888417 0.099118186 0.102153455 0.104320713 0.107748294 0.110751264 0.113707719 0.114747245 0.115744729 0.117115565 0.119406316 0.131234184 0.138751073 0.140043561 0.152396120 0.153940401 0.162214476 0.164627328 0.170072089 0.174808474 0.177456164 0.182159685 0.185302915 0.199471855 0.208251556 0.212657883 0.215167782 0.234192751 0.256283314 0.267798345 0.324047725 0.325985847 0.352630264 0.373298440 0.407712561 0.449953437 0.496857845 0.542862462 0.549951761 0.588199236 0.596759938 0.646358425 0.687846797 0.722613348 0.743670537 0.745113750 0.755550393 0.758894771 0.766001115 0.769170682 0.782591548 0.784691210 0.788697673 0.796579180 0.799068384 0.811742238 0.820114857 0.825253561 0.836770633 0.848502296 0.854971690 0.864781837 0.885928692 0.892129456 0.897854035 0.902728849 0.915955357 0.918279177 0.921874749 0.957284554 1.220601643 1.478690559</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.42313238" y3="2.24242484" z3="3.9030577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.56947454" y3="2.91487055" z3="4.10681512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.18637149" y3="2.41344796" z3="4.68377082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.86572928" y3="2.54511673" z3="2.93476371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.97054316" y3="0.78287943" z3="3.85986714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.54497182" y3="0.50358284" z3="4.83941147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15023042" y3="0.67339571" z3="3.12330776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.08419321" y3="-0.2044269" z3="3.49164322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.66223239" y3="-1.22717146" z3="3.45546805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42133463" y3="0.02790698" z3="2.46092705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.31554463" y3="-0.21406089" z3="4.41121338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09170206" y3="-0.84078099" z3="3.93829359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71872973" y3="0.80956873" z3="4.52406118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07871099" y3="-0.82196853" z3="5.79728533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06146728" y3="-0.51075892" z3="8.11232052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.58963577" y3="-1.45564453" z3="8.32867927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32685936" y3="0.18500531" z3="8.93774769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54256311" y3="-0.75032754" z3="8.19209373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.27565761" y3="-1.07006078" z3="9.22011048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.02152984" y3="0.21384365" z3="8.03113047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00750396" y3="-1.76514046" z3="7.18363132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.10155378" y3="-1.86288676" z3="7.34182022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12919193" y3="-1.35938875" z3="6.16510323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.64175022" y3="-3.15263974" z3="7.23021814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14553193" y3="-3.79329464" z3="6.47601614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69659876" y3="-3.05811411" z3="6.9142662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56090101" y3="-3.83677474" z3="8.59387435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14828059" y3="-3.29124607" z3="9.35342272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.96234175" y3="-4.86523121" z3="8.54722326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.48285414" y3="-3.89738139" z3="8.9593407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45680032" y3="-2.00089897" z3="5.98524068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5445645" y3="0.03285886" z3="6.79427222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03001942" y3="0.93455713" z3="6.44947677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80887249" y3="-1.22024326" z3="8.38996453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54267538" y3="-0.48494375" z3="8.77286415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.74588738" y3="-2.04688668" z3="9.12115862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21598559" y3="-1.63804227" z3="7.45097476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.44298599" y3="-0.58150964" z3="8.14735859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.04371777" y3="-0.18851308" z3="9.10287394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.73971569" y3="-1.35185799" z3="7.79096899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48803985" y3="0.53919557" z3="7.11479937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.34878574" y3="1.21287175" z3="7.31997748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66021282" y3="0.12347258" z3="6.10563418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.268418" y3="1.45689645" z3="7.05790781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18046409" y3="2.31577116" z3="6.17348511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.80352579" y3="1.63298405" z3="8.06404711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4231,2.2424,3.9031;-.5695,2.9149,4.1068;-2.1864,2.4134,4.6838;-1.8657,2.5451,2.9348;-.9705,.7829,3.8599;-.545,.5036,4.8394;-.1502,.6734,3.1233;-2.0842,-.2044,3.4916;-1.6622,-1.2272,3.4555;-2.4213,.0279,2.4609;-3.3155,-.2141,4.4112;-4.0917,-.8408,3.9383;-3.7187,.8096,4.5241;-3.0787,-.822,5.7973;-2.0615,-.5108,8.1123;-2.5896,-1.4556,8.3287;-2.3269,.185,8.9377;-.5426,-.7503,8.1921;-.2757,-1.0701,9.2201;-.0215,.2138,8.0311;.0075,-1.7651,7.1836;1.1016,-1.8629,7.3418;-.1292,-1.3594,6.1651;-.6418,-3.1526,7.2302;-.1455,-3.7933,6.476;-1.6966,-3.0581,6.9143;-.5609,-3.8368,8.5939;-1.1483,-3.2912,9.3534;-.9623,-4.8652,8.5472;.4829,-3.8974,8.9593;-3.4568,-2.0009,5.9852;-2.5446,.0329,6.7943;-2.03,.9346,6.4495;-6.8089,-1.2202,8.39;-7.5427,-.4849,8.7729;-6.7459,-2.0469,9.1212;-7.216,-1.638,7.451;-5.443,-.5815,8.1474;-5.0437,-.1885,9.1029;-4.7397,-1.3519,7.791;-5.488,.5392,7.1148;-6.3488,1.2129,7.32;-5.6602,.1235,6.1056;-4.2684,1.4569,7.0579;-4.1805,2.3158,6.1735;-3.8035,1.633,8.064;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728317350096</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">0.000199536634 0.000042828661 0.005500262558 0.001559336841</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002255224978 0.001503483319</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009578792 0.000087440 0.000234153 0.000510099 0.000595114 0.000654756 0.000992434 0.001240126 0.001533670 0.001733906 0.002293001 0.002863130 0.003301584 0.003866461 0.004593533 0.004724467 0.005420991 0.006891423 0.007646581 0.008692124 0.009499569 0.010264837 0.011546804 0.012685621 0.018031611 0.019181442 0.021952230 0.023159049 0.028919568 0.030327840 0.032370376 0.034410555 0.035948428 0.040695156 0.042137621 0.043681209 0.047956119 0.049971914 0.050326855 0.050570246 0.051130501 0.051422803 0.052555124 0.053011567 0.055482724 0.056499956 0.057841647 0.058386958 0.060650890 0.061799527 0.064224552 0.067062813 0.073918078 0.076604712 0.076811033 0.077859117 0.078493011 0.081761431 0.084809191 0.088887892 0.096890662 0.099117831 0.102148913 0.104319272 0.107750497 0.110751588 0.113708201 0.114746769 0.115745105 0.117116223 0.119406667 0.131234188 0.138754136 0.140042091 0.152392252 0.153943409 0.162212550 0.164624731 0.170072112 0.174805707 0.177457023 0.182164512 0.185302959 0.199477706 0.208259717 0.212651953 0.215133122 0.234186041 0.256281322 0.267762458 0.324050380 0.325993557 0.352631792 0.373299697 0.407709598 0.449953389 0.496859240 0.542854968 0.549951772 0.588200201 0.596757349 0.646366622 0.687854391 0.722620260 0.743670539 0.745113801 0.755550323 0.758894909 0.766004844 0.769169552 0.782589995 0.784691483 0.788697873 0.796582683 0.799068541 0.811745449 0.820116841 0.825254714 0.836779616 0.848517256 0.854980448 0.864779640 0.885898755 0.892130147 0.897853294 0.902729433 0.915955230 0.918279731 0.921873527 0.957332670 1.220591144 1.478690986</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.42280882" y3="2.24251273" z3="3.903222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.56857583" y3="2.91423642" z3="4.10691419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.18557181" y3="2.41375113" z3="4.68435316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.86559921" y3="2.54597393" z3="2.93524761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.97131864" y3="0.78267" z3="3.85923432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.54538775" y3="0.50273275" z3="4.83845493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15154236" y3="0.67288136" z3="3.12213597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.08584024" y3="-0.20374645" z3="3.49134019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.6645608" y3="-1.22671857" z3="3.45442186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42358152" y3="0.02928475" z3="2.46096806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.31645034" y3="-0.21307984" z3="4.41182089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09322657" y3="-0.83934567" z3="3.93941471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.7190649" y3="0.81074441" z3="4.52511444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07882789" y3="-0.8212568" z3="5.79763295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06025999" y3="-0.50989377" z3="8.11212879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.58875319" y3="-1.45444222" z3="8.32925704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32466828" y3="0.18628517" z3="8.93753567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54141906" y3="-0.75032547" z3="8.1907643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.27372574" y3="-1.0691567" z3="9.21886312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.0199365" y3="0.21335626" z3="8.02827102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00703919" y3="-1.76659698" z3="7.1828748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.10125963" y3="-1.86478164" z3="7.34002032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13055958" y3="-1.36191407" z3="6.16398074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.64300518" y3="-3.15373349" z3="7.23187975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14836034" y3="-3.79564329" z3="6.47767234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69825639" y3="-3.05872894" z3="6.91725301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56043173" y3="-3.8364263" z3="8.59615766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14607958" y3="-3.28940448" z3="9.35604499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.96285902" y3="-4.86476217" z3="8.55128548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.48398859" y3="-3.89753983" z3="8.96005013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4568722" y3="-2.00022006" z3="5.985684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.54405711" y3="0.03366844" z3="6.79427293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02972404" y3="0.9350347" z3="6.44926384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80827406" y3="-1.2226116" z3="8.38647908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54471729" y3="-0.488881" z3="8.76736389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.74541112" y3="-2.04903477" z3="9.11787262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21200827" y3="-1.64140538" z3="7.44646257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.44301901" y3="-0.58107947" z3="8.14740112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.04654543" y3="-0.18774336" z3="9.10396827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.73760959" y3="-1.35001704" z3="7.79219391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48775516" y3="0.53992971" z3="7.11527329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.34900249" y3="1.21316589" z3="7.31986747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65893091" y3="0.12444211" z3="6.10585496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26820561" y3="1.45790285" z3="7.0597643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18019792" y3="2.31759701" z3="6.17614607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.80325475" y3="1.63277593" z3="8.06570548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4228,2.2425,3.9032;-.5686,2.9142,4.1069;-2.1856,2.4138,4.6844;-1.8656,2.546,2.9352;-.9713,.7827,3.8592;-.5454,.5027,4.8385;-.1515,.6729,3.1221;-2.0858,-.2037,3.4913;-1.6646,-1.2267,3.4544;-2.4236,.0293,2.461;-3.3165,-.2131,4.4118;-4.0932,-.8393,3.9394;-3.7191,.8107,4.5251;-3.0788,-.8213,5.7976;-2.0603,-.5099,8.1121;-2.5888,-1.4544,8.3293;-2.3247,.1863,8.9375;-.5414,-.7503,8.1908;-.2737,-1.0692,9.2189;-.0199,.2134,8.0283;.007,-1.7666,7.1829;1.1013,-1.8648,7.34;-.1306,-1.3619,6.164;-.643,-3.1537,7.2319;-.1484,-3.7956,6.4777;-1.6983,-3.0587,6.9173;-.5604,-3.8364,8.5962;-1.1461,-3.2894,9.356;-.9629,-4.8648,8.5513;.484,-3.8975,8.9601;-3.4569,-2.0002,5.9857;-2.5441,.0337,6.7943;-2.0297,.935,6.4493;-6.8083,-1.2226,8.3865;-7.5447,-.4889,8.7674;-6.7454,-2.049,9.1179;-7.212,-1.6414,7.4465;-5.443,-.5811,8.1474;-5.0465,-.1877,9.104;-4.7376,-1.35,7.7922;-5.4878,.5399,7.1153;-6.349,1.2132,7.3199;-5.6589,.1244,6.1059;-4.2682,1.4579,7.0598;-4.1802,2.3176,6.1761;-3.8033,1.6328,8.0657;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728317250333</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">0.000244018948 0.000050331348 0.003897783146 0.001112743573</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001844119091 0.001229412728</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009652500 0.000155765 0.000238939 0.000482472 0.000601712 0.000652826 0.000987526 0.001248547 0.001533435 0.001747980 0.002297800 0.002863110 0.003300556 0.003880062 0.004596068 0.004724895 0.005421592 0.006897635 0.007644934 0.008698723 0.009495213 0.010258925 0.011549238 0.012684010 0.018031266 0.019179696 0.021954749 0.023160510 0.028919270 0.030329486 0.032371185 0.034411134 0.035987718 0.040700565 0.042138333 0.043681421 0.047955774 0.049972238 0.050328913 0.050570233 0.051130702 0.051424214 0.052553890 0.053012902 0.055479700 0.056501089 0.057845876 0.058389075 0.060648104 0.061800072 0.064216764 0.067064724 0.073918291 0.076605154 0.076812946 0.077860849 0.078494129 0.081774568 0.084809226 0.088888740 0.096891045 0.099117659 0.102147320 0.104319373 0.107752307 0.110752556 0.113707941 0.114746117 0.115745318 0.117116000 0.119406655 0.131234174 0.138753342 0.140041227 0.152394020 0.153942420 0.162212907 0.164625404 0.170072877 0.174805235 0.177456708 0.182163650 0.185303528 0.199484832 0.208258600 0.212655482 0.215108220 0.234181239 0.256282523 0.267741684 0.324048112 0.325997193 0.352631779 0.373300205 0.407711723 0.449953817 0.496859546 0.542865469 0.549951803 0.588208903 0.596769973 0.646374322 0.687862125 0.722678849 0.743670559 0.745113815 0.755550222 0.758895011 0.766005168 0.769167605 0.782588948 0.784691587 0.788698343 0.796592784 0.799068474 0.811750511 0.820120285 0.825254807 0.836784985 0.848541455 0.854993455 0.864783630 0.885877665 0.892129471 0.897851417 0.902727512 0.915968341 0.918279420 0.921871964 0.957381561 1.220612696 1.478690981</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-1.42337491" y3="2.24274291" z3="3.90320825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.56975692" y3="2.91523119" z3="4.10696915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.18655417" y3="2.41362494" z3="4.68401259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.86606176" y3="2.54550786" z3="2.93497193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.97069539" y3="0.78323989" z3="3.85985992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.5450169" y3="0.50390536" z3="4.83935448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15045442" y3="0.67388392" z3="3.12320662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.08427299" y3="-0.20414032" z3="3.49165541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.66222385" y3="-1.22683493" z3="3.45541107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42146736" y3="0.02822947" z3="2.4609609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.31557101" y3="-0.21398129" z3="4.411266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.0916786" y3="-0.84073053" z3="3.93836123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71882482" y3="0.80962748" z3="4.52416247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07866055" y3="-0.82188757" z3="5.79731741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06101842" y3="-0.51049814" z3="8.11214757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.58935124" y3="-1.45521388" z3="8.3288702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3259543" y3="0.1854885" z3="8.93753344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54214766" y3="-0.750479" z3="8.19142153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.27489464" y3="-1.06986335" z3="9.21946733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.02090477" y3="0.21347752" z3="8.02981605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00718259" y3="-1.76588635" z3="7.18315712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.10132889" y3="-1.86377944" z3="7.34084827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12997773" y3="-1.36056977" z3="6.16446205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.64237701" y3="-3.15327188" z3="7.23080791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.1468104" y3="-3.79444116" z3="6.47660628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.69740797" y3="-3.05858902" z3="6.91539614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.56073212" y3="-3.83677591" z3="8.5947777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.14748806" y3="-3.29070352" z3="9.3544361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.96241277" y3="-4.86526833" z3="8.54890794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.48331653" y3="-3.89739288" z3="8.95962958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45680227" y3="-2.00081098" z3="5.98536513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5443723" y3="0.03304207" z3="6.79414626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03000183" y3="0.9346563" z3="6.44930361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80869511" y3="-1.22077584" z3="8.38907839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54324694" y3="-0.48589982" z3="8.77126167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.74573112" y3="-2.04722397" z3="9.12046681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21482021" y3="-1.6389786" z3="7.44986511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.44303438" y3="-0.5812731" z3="8.14741832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-5.04458062" y3="-0.18808451" z3="9.10318624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.73913885" y3="-1.35121842" z3="7.79147403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.48801823" y3="0.53938918" z3="7.11486007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-6.3490076" y3="1.21286393" z3="7.31966967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65973152" y3="0.12361388" z3="6.10565423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26849178" y3="1.45725302" z3="7.05844407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.18054762" y3="2.31635793" z3="6.17426755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.8034857" y3="1.63289339" z3="8.06442443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.4234,2.2427,3.9032;-.5698,2.9152,4.107;-2.1866,2.4136,4.684;-1.8661,2.5455,2.935;-.9707,.7832,3.8599;-.545,.5039,4.8394;-.1505,.6739,3.1232;-2.0843,-.2041,3.4917;-1.6622,-1.2268,3.4554;-2.4215,.0282,2.461;-3.3156,-.214,4.4113;-4.0917,-.8407,3.9384;-3.7188,.8096,4.5242;-3.0787,-.8219,5.7973;-2.061,-.5105,8.1121;-2.5894,-1.4552,8.3289;-2.326,.1855,8.9375;-.5421,-.7505,8.1914;-.2749,-1.0699,9.2195;-.0209,.2135,8.0298;.0072,-1.7659,7.1832;1.1013,-1.8638,7.3408;-.13,-1.3606,6.1645;-.6424,-3.1533,7.2308;-.1468,-3.7944,6.4766;-1.6974,-3.0586,6.9154;-.5607,-3.8368,8.5948;-1.1475,-3.2907,9.3544;-.9624,-4.8653,8.5489;.4833,-3.8974,8.9596;-3.4568,-2.0008,5.9854;-2.5444,.033,6.7941;-2.03,.9347,6.4493;-6.8087,-1.2208,8.3891;-7.5432,-.4859,8.7713;-6.7457,-2.0472,9.1205;-7.2148,-1.639,7.4499;-5.443,-.5813,8.1474;-5.0446,-.1881,9.1032;-4.7391,-1.3512,7.7915;-5.488,.5394,7.1149;-6.349,1.2129,7.3197;-5.6597,.1236,6.1057;-4.2685,1.4573,7.0584;-4.1805,2.3164,6.1743;-3.8035,1.6329,8.0644;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.728317447940</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">-136.49416421 35.62880802 48.13894105 57.14326206 67.89343968 73.43471044 89.23234890 103.48373616 111.80587998 124.76397908 147.00497844 158.33673416 164.81856748 186.85153291 195.47120600 216.36745480 240.39241735 258.03642454 271.43516167 276.39222060 313.22001613 334.10081376 343.25081572 370.25204438 408.88824130 424.72297394 436.59036593 457.87028880 493.02599584 535.31528339 548.66593179 584.72676812 743.64570642 758.81443742 763.25788316 771.58985614 794.02351850 819.97972285 849.98406020 861.30750884 863.13943823 869.43828277 894.25985974 930.96121880 933.39883679 955.81405759 975.87929698 996.46889041 999.02773089 1026.88020805 1036.49786968 1041.68458984 1068.66830544 1093.09193520 1104.49218009 1108.93579072 1130.92311567 1141.05640094 1142.75039918 1146.90601178 1154.21187227 1164.83457575 1202.07475965 1225.89628664 1248.21658894 1257.23243314 1261.56140254 1276.99625275 1291.39123936 1310.11451552 1327.32119202 1338.41824829 1347.70785471 1360.60146024 1373.04252885 1382.81855019 1385.30366231 1390.19368149 1404.07991824 1404.96173734 1405.69236179 1419.90829562 1429.48188864 1434.96769105 1435.17705734 1460.73552506 1468.00769634 1473.95613951 1475.77362871 1483.57262997 1486.81925423 1488.85131841 1491.47478082 1494.32116618 1495.57728930 1500.81063931 1502.30112973 1503.29776971 1521.48496060 1525.87253191 1527.61680337 1662.24055260 1702.42202941 2859.55227831 2962.39480947 2976.68179639 2991.65627168 2996.32477440 3005.70203458 3006.74708927 3007.47288367 3009.50138530 3018.94720546 3022.32156276 3023.35267184 3036.38693818 3043.45293932 3054.23194236 3078.42224408 3081.71254728 3084.75540864 3085.96672870 3086.98335399 3091.25865534 3099.64798997 3100.03410024 3101.63579827 3103.82104102 3114.29536833 3118.21175125 3125.10994832 3188.12766787</array>
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                        <atom elementType="C" id="a21" x3="3.06294005" y3="-0.45770833" z3="-0.54334994">
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                        <atom elementType="C" id="a24" x3="3.42511928" y3="0.4932194" z3="0.60277376">
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                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
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                        </atom>
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                        <atom elementType="H" id="a9" x3="0.64378671" y3="-2.52407091" z3="2.07417326">
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                        <atom elementType="H" id="a10" x3="-0.91837246" y3="-3.35898656" z3="2.13023654">
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                        <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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-1.1922,-3.7371,-.6559;-.9077,-4.3214,-1.5503;-1.7059,-2.8198,-.9965;-1.9268,-4.3353,-.0833;.0331,-3.4183,.2008;.7429,-2.8122,-.3888;.5624,-4.3589,.4508;-.2934,-2.6866,1.5079;.6438,-2.5241,2.0742;-.9184,-3.359,2.1302;-1.0227,-1.3409,1.3698;-1.3352,-1.0154,2.3774;-1.9292,-1.4575,.7472;-.1668,-.1995,.8116;.9268,.8305,-1.2461;1.1484,1.6602,-.5525;.482,1.298,-2.1513;2.247,.1676,-1.6803;2.8712,.9113,-2.2166;2.0203,-.6255,-2.4196;3.0629,-.4577,-.5433;3.9903,-.8917,-.9714;2.4874,-1.2996,-.1182;3.4251,.4932,.6028;4.0277,-.0685,1.3423;2.4948,.7912,1.1197;4.204,1.7329,.1659;3.5912,2.3865,-.4796;4.5154,2.3349,1.0387;5.116,1.4634,-.4019;.3057,.6235,1.6286;-.0624,-.1016,-.5989;-.2966,-1.0006,-1.1763;-2.1937,3.8845,.7682;-3.1172,4.2628,.2888;-1.4809,4.7264,.8396;-2.4543,3.5819,1.799;-1.5972,2.7093,-.0034;-1.3235,3.0384,-1.025;-.6699,2.3812,.4941;-2.5419,1.5159,-.0887;-3.5632,1.8566,-.3674;-2.6409,1.0343,.9008;-2.1857,.4425,-1.1152;-2.8371,-.6067,-1.1655;-1.7177,.8614,-2.045;</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">-738.728317447940</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418928636437</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.309388811503</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">0.436458612078</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440235350355</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.288082097585</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">0.000053271952</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">0.000114001403</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.370244553096</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358072894844</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">-738.728317447940</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418928636437</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.309388811503</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">0.436458612078</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440235350355</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.288082097585</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">0.000053271952</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">0.000114001403</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.370244553096</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.358072894844</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-1.42337491" y3="2.24274291" z3="3.90320825">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-0.56975692" y3="2.91523119" z3="4.10696915">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.18655417" y3="2.41362494" z3="4.68401259">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.86606176" y3="2.54550786" z3="2.93497193">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-0.97069539" y3="0.78323989" z3="3.85985992">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-0.5450169" y3="0.50390536" z3="4.83935448">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-0.15045442" y3="0.67388392" z3="3.12320662">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.08427299" y3="-0.20414032" z3="3.49165541">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-1.66222385" y3="-1.22683493" z3="3.45541107">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.42146736" y3="0.02822947" z3="2.4609609">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.31557101" y3="-0.21398129" z3="4.411266">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-4.0916786" y3="-0.84073053" z3="3.93836123">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.71882482" y3="0.80962748" z3="4.52416247">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.07866055" y3="-0.82188757" z3="5.79731741">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.06101842" y3="-0.51049814" z3="8.11214757">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.58935124" y3="-1.45521388" z3="8.3288702">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.3259543" y3="0.1854885" z3="8.93753344">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.54214766" y3="-0.750479" z3="8.19142153">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.27489464" y3="-1.06986335" z3="9.21946733">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.02090477" y3="0.21347752" z3="8.02981605">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="0.00718259" y3="-1.76588635" z3="7.18315712">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="1.10132889" y3="-1.86377944" z3="7.34084827">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.12997773" y3="-1.36056977" z3="6.16446205">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.64237701" y3="-3.15327188" z3="7.23080791">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.1468104" y3="-3.79444116" z3="6.47660628">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.69740797" y3="-3.05858902" z3="6.91539614">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="-0.56073212" y3="-3.83677591" z3="8.5947777">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="-1.14748806" y3="-3.29070352" z3="9.3544361">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="-0.96241277" y3="-4.86526833" z3="8.54890794">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="0.48331653" y3="-3.89739288" z3="8.95962958">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.45680227" y3="-2.00081098" z3="5.98536513">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.5443723" y3="0.03304207" z3="6.79414626">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-2.03000183" y3="0.9346563" z3="6.44930361">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.80869511" y3="-1.22077584" z3="8.38907839">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.54324694" y3="-0.48589982" z3="8.77126167">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-6.74573112" y3="-2.04722397" z3="9.12046681">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.21482021" y3="-1.6389786" z3="7.44986511">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-5.44303438" y3="-0.5812731" z3="8.14741832">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-5.04458062" y3="-0.18808451" z3="9.10318624">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-4.73913885" y3="-1.35121842" z3="7.79147403">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.48801823" y3="0.53938918" z3="7.11486007">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-6.3490076" y3="1.21286393" z3="7.31966967">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.65973152" y3="0.12361388" z3="6.10565423">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.26849178" y3="1.45725302" z3="7.05844407">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-4.18054762" y3="2.31635793" z3="6.17426755">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.8034857" y3="1.63289339" z3="8.06442443">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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