<?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="-3.0864816" y3="1.35790951" z3="3.30446409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.90488061" y3="1.37132556" z3="2.55935274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4231151" y3="2.21599452" z3="3.08911698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54552883" y3="1.51467101" z3="4.29887406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31508664" y3="0.0400217" z3="3.23271892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4898604" y3="0.05424584" z3="3.96611544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83562346" y3="-0.05435979" z3="2.23828934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.18315822" y3="-1.20303257" z3="3.46374848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54673471" y3="-2.10539635" z3="3.38161103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91129342" y3="-1.26561951" z3="2.6299202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97674579" y3="-1.27084634" z3="4.77906906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66934988" y3="-2.12733189" z3="4.71555326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57674231" y3="-0.35050174" z3="4.92249992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16982583" y3="-1.49360606" z3="6.05590395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.53456302" y3="-0.54853268" z3="7.75467015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.81806355" y3="-1.4727955" z3="8.28985817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64231" y3="0.28288846" z3="8.48346199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04952152" y3="-0.6103779" z3="7.35336269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.58028471" y3="-0.68001355" z3="8.26425107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.22505996" y3="0.34872678" z3="6.87235609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31282548" y3="-1.74703332" z3="6.39213716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.39319856" y3="-1.67705656" z3="6.14869901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23503264" y3="-1.59122897" z3="5.44468503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00461585" y3="-3.15798695" z3="6.89995271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32787438" y3="-3.8854895" z3="6.1348135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.10102944" y3="-3.26699727" z3="6.97989677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65312362" y3="-3.50265628" z3="8.2352047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24436302" y3="-2.8861771" z3="9.0550447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.47994934" y3="-4.56039836" z3="8.50379257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74757086" y3="-3.33575961" z3="8.20525939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2490843" y3="-2.59851654" z3="6.61858219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.50125967" y3="-0.3466078" z3="6.61181364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.20293316" y3="0.42573925" z3="5.89400955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.70653851" y3="1.89476094" z3="9.65662205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-4.98174501" y3="1.71240173" z3="10.47244333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.61911651" y3="2.33044801" z3="10.10434025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26894553" y3="2.65073934" z3="8.98191763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.01226495" y3="0.60777377" z3="8.89091306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53502001" y3="-0.10506289" z3="9.55908952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.70036055" y3="0.83767382" z3="8.05814083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.7708606" y3="-0.06132084" z3="8.28881425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06998667" y3="-1.0041227" z3="7.79822378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.04952818" y3="-0.32812418" z3="9.0838029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.08873736" y3="0.8438678" z3="7.25363432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77904976" y3="1.29711442" z3="6.30739258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32322513" y3="1.5211065" z3="7.72346519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0865,1.3579,3.3045;-3.9049,1.3713,2.5594;-2.4231,2.216,3.0891;-3.5455,1.5147,4.2989;-2.3151,.04,3.2327;-1.4899,.0542,3.9661;-1.8356,-.0544,2.2383;-3.1832,-1.203,3.4637;-2.5467,-2.1054,3.3816;-3.9113,-1.2656,2.6299;-3.9767,-1.2708,4.7791;-4.6693,-2.1273,4.7156;-4.5767,-.3505,4.9225;-3.1698,-1.4936,6.0559;-1.5346,-.5485,7.7547;-1.8181,-1.4728,8.2899;-1.6423,.2829,8.4835;-.0495,-.6104,7.3534;.5803,-.68,8.2643;.2251,.3487,6.8724;.3128,-1.747,6.3921;1.3932,-1.6771,6.1487;-.235,-1.5912,5.4447;-.0046,-3.158,6.9;.3279,-3.8855,6.1348;-1.101,-3.267,6.9799;.6531,-3.5027,8.2352;.2444,-2.8862,9.055;.4799,-4.5604,8.5038;1.7476,-3.3358,8.2053;-3.2491,-2.5985,6.6186;-2.5013,-.3466,6.6118;-2.2029,.4257,5.894;-5.7065,1.8948,9.6566;-4.9817,1.7124,10.4724;-6.6191,2.3304,10.1043;-5.2689,2.6507,8.9819;-6.0123,.6078,8.8909;-6.535,-.1051,9.5591;-6.7004,.8377,8.0581;-4.7709,-.0613,8.2888;-5.07,-1.0041,7.7982;-4.0495,-.3281,9.0838;-4.0887,.8439,7.2536;-4.779,1.2971,6.3074;-3.3232,1.5211,7.7235;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.728761044381</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">0.019093490994 0.001918909517 0.027099195373 0.008512568830</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">-0.012677660 0.000146010 0.000159600 0.000288378 0.000461106 0.000520281 0.000664274 0.001044508 0.001249023 0.001325496 0.002174895 0.002844259 0.003081575 0.004361712 0.005013348 0.005190987 0.005432976 0.006769417 0.007331786 0.008823274 0.009225125 0.010331408 0.010840872 0.013098159 0.017784128 0.018637242 0.023221050 0.024192489 0.028632647 0.032095146 0.032983294 0.034001850 0.034318590 0.035037170 0.041800421 0.043031514 0.045920826 0.047601545 0.049425615 0.049932247 0.050774825 0.051285387 0.052280444 0.053034233 0.053473578 0.055982813 0.056901040 0.058346303 0.058880687 0.061503702 0.062021848 0.073116180 0.073494276 0.075477961 0.076907964 0.077443813 0.078337994 0.081574724 0.083265646 0.087032786 0.096845742 0.100027471 0.100561187 0.104239947 0.107793562 0.110874503 0.112289665 0.113948416 0.115616514 0.117951474 0.130795310 0.137114238 0.138935104 0.139597942 0.151083581 0.154925558 0.161725378 0.164723110 0.169992655 0.174538491 0.176335072 0.177563221 0.181293302 0.202426484 0.209091761 0.212643065 0.216483339 0.235920607 0.253567721 0.259488663 0.317243847 0.325392282 0.352205910 0.380838211 0.409055442 0.450068879 0.492509909 0.504460548 0.549555602 0.594503603 0.622519547 0.645177195 0.686148302 0.726472388 0.741675901 0.746136207 0.755197079 0.758424307 0.765099098 0.776991071 0.783770502 0.785758086 0.787062766 0.795822902 0.799475142 0.815863978 0.819060030 0.825068717 0.841578609 0.849214919 0.855876791 0.865472249 0.891634586 0.894955639 0.896565662 0.902445989 0.910399464 0.916484900 0.920431872 0.963723538 1.253916856 1.470728280</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="-3.08531728" y3="1.35655765" z3="3.30098454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.90537463" y3="1.37101914" z3="2.55775257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42184969" y3="2.21436359" z3="3.08483249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54216236" y3="1.51492281" z3="4.29566828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31466906" y3="0.03821503" z3="3.22863594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48926749" y3="0.05228415" z3="3.96157586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.8364259" y3="-0.05524812" z3="2.23353048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.18181672" y3="-1.2053432" z3="3.46114832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54423839" y3="-2.10685257" z3="3.37929139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91033947" y3="-1.26916704" z3="2.62751996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97428667" y3="-1.27264713" z3="4.77723755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66670684" y3="-2.12929852" z3="4.71490854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5777833" y3="-0.35424936" z3="4.91360104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16922435" y3="-1.49500971" z3="6.05788905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.52201892" y3="-0.5516811" z3="7.74720331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.8056055" y3="-1.47497268" z3="8.28426399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.63416878" y3="0.28184443" z3="8.47363036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03336179" y3="-0.61340259" z3="7.35468464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.5929303" y3="-0.68562476" z3="8.26821791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.24597572" y3="0.34573989" z3="6.87639127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.32760442" y3="-1.74996353" z3="6.39304194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.40900222" y3="-1.68668292" z3="6.15151463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.21883605" y3="-1.58888628" z3="5.44593181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00055572" y3="-3.15911291" z3="6.89918106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32896271" y3="-3.8888679" z3="6.13490652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.0980681" y3="-3.26140466" z3="6.97659435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65284514" y3="-3.50674213" z3="8.23592195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24361693" y3="-2.88955957" z3="9.05501252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.47723519" y3="-4.56421337" z3="8.5039839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74767646" y3="-3.34159426" z3="8.20834784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2678416" y3="-2.59733965" z3="6.62861541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.48220457" y3="-0.36043982" z3="6.59898124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.20329851" y3="0.42484078" z3="5.8878106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.71857203" y3="1.89441105" z3="9.66751134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-4.99012106" y3="1.71159116" z3="10.47983743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.62882101" y3="2.33091374" z3="10.11892031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28327117" y3="2.65045202" z3="8.99132923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.02515562" y3="0.6074893" z3="8.90184657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53661509" y3="-0.11077377" z3="9.57303971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.72494669" y3="0.83464025" z3="8.07778899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.78230535" y3="-0.04946273" z3="8.28645452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07400097" y3="-0.99136169" z3="7.79005025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.05241478" y3="-0.31454461" z3="9.07352894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11583656" y3="0.86978992" z3="7.25798305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79900773" y3="1.31851871" z3="6.31338247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3233281" y3="1.52730919" z3="7.70740419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0853,1.3566,3.301;-3.9054,1.371,2.5578;-2.4218,2.2144,3.0848;-3.5422,1.5149,4.2957;-2.3147,.0382,3.2286;-1.4893,.0523,3.9616;-1.8364,-.0552,2.2335;-3.1818,-1.2053,3.4611;-2.5442,-2.1069,3.3793;-3.9103,-1.2692,2.6275;-3.9743,-1.2726,4.7772;-4.6667,-2.1293,4.7149;-4.5778,-.3542,4.9136;-3.1692,-1.495,6.0579;-1.522,-.5517,7.7472;-1.8056,-1.475,8.2843;-1.6342,.2818,8.4736;-.0334,-.6134,7.3547;.5929,-.6856,8.2682;.246,.3457,6.8764;.3276,-1.75,6.393;1.409,-1.6867,6.1515;-.2188,-1.5889,5.4459;-.0006,-3.1591,6.8992;.329,-3.8889,6.1349;-1.0981,-3.2614,6.9766;.6528,-3.5067,8.2359;.2436,-2.8896,9.055;.4772,-4.5642,8.504;1.7477,-3.3416,8.2083;-3.2678,-2.5973,6.6286;-2.4822,-.3604,6.599;-2.2033,.4248,5.8878;-5.7186,1.8944,9.6675;-4.9901,1.7116,10.4798;-6.6288,2.3309,10.1189;-5.2833,2.6505,8.9913;-6.0252,.6075,8.9018;-6.5366,-.1108,9.573;-6.7249,.8346,8.0778;-4.7823,-.0495,8.2865;-5.074,-.9914,7.7901;-4.0524,-.3145,9.0735;-4.1158,.8698,7.258;-4.799,1.3185,6.3134;-3.3233,1.5273,7.7074;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.727578172795</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">0.015070346930 0.001481676722 0.028454842857 0.008512539520</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">-0.012162415 0.000146024 0.000159849 0.000287817 0.000461069 0.000518202 0.000665222 0.001041663 0.001249039 0.001323706 0.002174563 0.002844928 0.003067429 0.004351789 0.005011819 0.005192614 0.005431674 0.006775213 0.007316611 0.008853440 0.009185301 0.010332604 0.010831295 0.013094583 0.017758122 0.018648131 0.023232004 0.024190984 0.028645028 0.032097569 0.032958804 0.033999607 0.034317931 0.035041674 0.041800494 0.043032971 0.045915190 0.047597533 0.049421452 0.049928423 0.050772983 0.051284063 0.052267393 0.053041712 0.053479844 0.055978773 0.056895014 0.058346072 0.058880571 0.061463751 0.062021809 0.073117207 0.073491291 0.075476989 0.076891804 0.077401087 0.078336546 0.081573790 0.083249498 0.086911920 0.096843583 0.100027493 0.100561931 0.104216081 0.107794333 0.110872868 0.112288917 0.113947889 0.115615910 0.117949432 0.130799992 0.137135026 0.138934803 0.139597846 0.151085757 0.154911484 0.161722185 0.164728125 0.169993107 0.174531922 0.176337253 0.177559495 0.181291154 0.202428356 0.209099671 0.212645291 0.216475882 0.235925983 0.253566935 0.259485004 0.317254635 0.325392385 0.352205521 0.380838100 0.409055223 0.450068725 0.492509565 0.504460147 0.549555744 0.594503455 0.622528072 0.645177168 0.686148047 0.726491351 0.741675738 0.746136221 0.755197287 0.758424417 0.765099116 0.776991721 0.783770606 0.785759659 0.787062808 0.795822950 0.799475223 0.815865891 0.819059933 0.825069321 0.841579354 0.849215599 0.855876435 0.865474828 0.891634668 0.894956023 0.896566204 0.902446335 0.910400339 0.916484936 0.920431797 0.963726218 1.254028552 1.470741634</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="-3.08400179" y3="1.35509759" z3="3.29690114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.90573829" y3="1.37023601" z3="2.55557672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42039394" y3="2.21248159" z3="3.07950924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53851828" y3="1.51510742" z3="4.29192353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31428698" y3="0.0362126" z3="3.2245271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48841548" y3="0.05041446" z3="3.95671135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83756147" y3="-0.0571416" z3="2.22867621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.180917" y3="-1.20738957" z3="3.4593075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54222731" y3="-2.10818709" z3="3.37840744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90939005" y3="-1.2729816" z3="2.6255496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97268162" y3="-1.27357717" z3="4.77606156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66444065" y3="-2.13089657" z3="4.71452313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57961455" y3="-0.35694024" z3="4.9066098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16807117" y3="-1.49533165" z3="6.05984154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.50943358" y3="-0.5544756" z3="7.74003817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.79449874" y3="-1.47627108" z3="8.27895495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.62527608" y3="0.2811499" z3="8.46462444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.01830918" y3="-0.61659685" z3="7.35534303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.60358103" y3="-0.6914985" z3="8.27162874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.26561103" y3="0.34253593" z3="6.87948893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34201503" y3="-1.75316827" z3="6.39363561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.42470668" y3="-1.69572011" z3="6.15615793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20104605" y3="-1.58783804" z3="5.44548572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.00373124" y3="-3.16048652" z3="6.89815492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33070272" y3="-3.89234035" z3="6.13479373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.09476413" y3="-3.25637057" z3="6.97307453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65251265" y3="-3.5112277" z3="8.23648405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24284515" y3="-2.89340188" z3="9.05488712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.47380906" y3="-4.56839667" z3="8.5037063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7478431" y3="-3.34851331" z3="8.21176562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28414536" y3="-2.5949554" z3="6.63835854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.45996528" y3="-0.37495224" z3="6.58492832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.20246153" y3="0.42447447" z3="5.88225669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.73096968" y3="1.89405038" z3="9.67895416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-4.9990667" y3="1.71111827" z3="10.48798654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.63995616" y3="2.32881088" z3="10.13419256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29920775" y3="2.65213987" z3="9.00263053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.03683555" y3="0.6074784" z3="8.91223061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53594" y3="-0.11693566" z3="9.58563228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.74743076" y3="0.83165759" z3="8.09656386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.7932646" y3="-0.03722282" z3="8.28415007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07779253" y3="-0.9782712" z3="7.782198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.05568809" y3="-0.30126085" z3="9.06385191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1442914" y3="0.89742618" z3="7.26313901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.8186448" y3="1.33873354" z3="6.3168576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32607996" y3="1.53368025" z3="7.69160792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.084,1.3551,3.2969;-3.9057,1.3702,2.5556;-2.4204,2.2125,3.0795;-3.5385,1.5151,4.2919;-2.3143,.0362,3.2245;-1.4884,.0504,3.9567;-1.8376,-.0571,2.2287;-3.1809,-1.2074,3.4593;-2.5422,-2.1082,3.3784;-3.9094,-1.273,2.6255;-3.9727,-1.2736,4.7761;-4.6644,-2.1309,4.7145;-4.5796,-.3569,4.9066;-3.1681,-1.4953,6.0598;-1.5094,-.5545,7.74;-1.7945,-1.4763,8.279;-1.6253,.2811,8.4646;-.0183,-.6166,7.3553;.6036,-.6915,8.2716;.2656,.3425,6.8795;.342,-1.7532,6.3936;1.4247,-1.6957,6.1562;-.201,-1.5878,5.4455;.0037,-3.1605,6.8982;.3307,-3.8923,6.1348;-1.0948,-3.2564,6.9731;.6525,-3.5112,8.2365;.2428,-2.8934,9.0549;.4738,-4.5684,8.5037;1.7478,-3.3485,8.2118;-3.2841,-2.595,6.6384;-2.46,-.375,6.5849;-2.2025,.4245,5.8823;-5.731,1.8941,9.679;-4.9991,1.7111,10.488;-6.64,2.3288,10.1342;-5.2992,2.6521,9.0026;-6.0368,.6075,8.9122;-6.5359,-.1169,9.5856;-6.7474,.8317,8.0966;-4.7933,-.0372,8.2842;-5.0778,-.9783,7.7822;-4.0557,-.3013,9.0639;-4.1443,.8974,7.2631;-4.8186,1.3387,6.3169;-3.3261,1.5337,7.6916;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726627447673</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">0.011624587169 0.001169357016 0.026971936956 0.008512552550</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">-0.009853987 0.000146031 0.000160267 0.000287082 0.000460616 0.000508389 0.000638419 0.001025799 0.001250619 0.001323357 0.002167882 0.002843837 0.003011408 0.004296842 0.005003899 0.005158490 0.005429537 0.006765082 0.007227949 0.008818581 0.009107085 0.010332685 0.010765757 0.013068168 0.017621012 0.018569082 0.023231018 0.024185870 0.028633054 0.032098173 0.032919003 0.033992540 0.034315326 0.035043523 0.041800684 0.043033004 0.045908896 0.047595721 0.049419659 0.049927349 0.050771697 0.051283506 0.052259807 0.053041984 0.053478714 0.055975752 0.056889140 0.058346052 0.058880466 0.061445165 0.062021565 0.073116838 0.073490045 0.075477561 0.076882753 0.077380575 0.078335927 0.081569811 0.083242614 0.086860224 0.096842537 0.100027447 0.100562079 0.104208207 0.107794340 0.110872740 0.112288723 0.113947734 0.115615680 0.117948442 0.130800000 0.137143595 0.138935165 0.139597636 0.151085898 0.154910043 0.161721588 0.164728102 0.169993167 0.174531629 0.176337846 0.177559948 0.181290763 0.202428861 0.209099573 0.212646045 0.216476922 0.235940621 0.253566005 0.259482169 0.317259449 0.325392260 0.352205368 0.380838797 0.409055242 0.450068341 0.492509604 0.504459391 0.549555597 0.594503887 0.622575657 0.645178916 0.686147524 0.726600401 0.741677166 0.746136140 0.755199649 0.758424970 0.765099113 0.776993414 0.783770663 0.785767797 0.787063067 0.795823021 0.799475298 0.815871366 0.819059911 0.825071747 0.841582523 0.849228012 0.855884311 0.865482028 0.891634388 0.894955922 0.896569748 0.902446897 0.910403254 0.916490825 0.920431589 0.963782656 1.254635386 1.470805641</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="-3.08304941" y3="1.35354076" z3="3.29299175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.9062927" y3="1.36909712" z3="2.55336387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41934835" y3="2.21050854" z3="3.07414864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53552759" y3="1.51490975" z3="4.28848696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31412472" y3="0.03417974" z3="3.2205222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48736217" y3="0.04856989" z3="3.95151649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.83939754" y3="-0.05949971" z3="2.223721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.18021719" y3="-1.20933979" z3="3.45811797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54043807" y3="-2.10946651" z3="3.37862018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90862635" y3="-1.27704226" z3="2.62426725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97116377" y3="-1.2742302" z3="4.77556874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66216875" y3="-2.13229965" z3="4.71500543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58116649" y3="-0.35913099" z3="4.90124082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16650351" y3="-1.49479456" z3="6.06186275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.49691222" y3="-0.55692555" z3="7.73290558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78428843" y3="-1.47717945" z3="8.27329846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.61585574" y3="0.28067357" z3="8.45574179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.00374556" y3="-0.61998582" z3="7.3556734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.61346884" y3="-0.69745913" z3="8.27479575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.28451564" y3="0.33904343" z3="6.88199121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35666372" y3="-1.75668001" z3="6.39426549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44094208" y3="-1.7047465" z3="6.16255468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18146315" y3="-1.58761319" z3="5.44403324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.00800776" y3="-3.16211677" z3="6.89686939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33257898" y3="-3.89593957" z3="6.13436027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.09148407" y3="-3.25138438" z3="6.96915386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65180852" y3="-3.51643183" z3="8.23681421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24192773" y3="-2.89790943" z3="9.05459666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46928111" y3="-4.57324117" z3="8.50286572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74774449" y3="-3.35690003" z3="8.21521733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29845253" y3="-2.59103405" z3="6.64878072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.43778898" y3="-0.38756877" z3="6.57092031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.19972377" y3="0.42437445" z3="5.87689565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.74411259" y3="1.89363075" z3="9.69118942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.00860475" y3="1.71095419" z3="10.49687238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.65281018" y3="2.32408594" z3="10.15076885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.3173124" y3="2.65574935" z3="9.01600074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.04752701" y3="0.60780391" z3="8.9220046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53352546" y3="-0.12359702" z3="9.59694468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.76851429" y3="0.82888249" z3="8.11459001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.80342042" y3="-0.02403716" z3="8.28135421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08095405" y3="-0.96442369" z3="7.7742682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.05856995" y3="-0.28701297" z3="9.05404336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17126334" y3="0.92430655" z3="7.26661636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.83784264" y3="1.35667091" z3="6.31708536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33134955" y3="1.54146506" z3="7.67498232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.083,1.3535,3.293;-3.9063,1.3691,2.5534;-2.4193,2.2105,3.0741;-3.5355,1.5149,4.2885;-2.3141,.0342,3.2205;-1.4874,.0486,3.9515;-1.8394,-.0595,2.2237;-3.1802,-1.2093,3.4581;-2.5404,-2.1095,3.3786;-3.9086,-1.277,2.6243;-3.9712,-1.2742,4.7756;-4.6622,-2.1323,4.715;-4.5812,-.3591,4.9012;-3.1665,-1.4948,6.0619;-1.4969,-.5569,7.7329;-1.7843,-1.4772,8.2733;-1.6159,.2807,8.4557;-.0037,-.62,7.3557;.6135,-.6975,8.2748;.2845,.339,6.882;.3567,-1.7567,6.3943;1.4409,-1.7047,6.1626;-.1815,-1.5876,5.444;.008,-3.1621,6.8969;.3326,-3.8959,6.1344;-1.0915,-3.2514,6.9692;.6518,-3.5164,8.2368;.2419,-2.8979,9.0546;.4693,-4.5732,8.5029;1.7477,-3.3569,8.2152;-3.2985,-2.591,6.6488;-2.4378,-.3876,6.5709;-2.1997,.4244,5.8769;-5.7441,1.8936,9.6912;-5.0086,1.711,10.4969;-6.6528,2.3241,10.1508;-5.3173,2.6557,9.016;-6.0475,.6078,8.922;-6.5335,-.1236,9.5969;-6.7685,.8289,8.1146;-4.8034,-.024,8.2814;-5.081,-.9644,7.7743;-4.0586,-.287,9.054;-4.1713,.9243,7.2666;-4.8378,1.3567,6.3171;-3.3313,1.5415,7.675;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725943768323</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">0.009062596977 0.000918780896 0.026102726715 0.008512543106</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">-0.007470736 0.000145308 0.000160149 0.000284760 0.000455580 0.000475610 0.000603235 0.001003292 0.001250686 0.001319112 0.002156965 0.002834841 0.002921161 0.004183830 0.004992546 0.005111790 0.005428641 0.006740086 0.007153169 0.008731847 0.009084594 0.010334872 0.010719680 0.013051317 0.017517856 0.018531207 0.023230947 0.024182468 0.028626689 0.032098690 0.032896307 0.033988340 0.034313807 0.035047223 0.041800753 0.043033319 0.045905460 0.047594841 0.049418024 0.049926917 0.050771063 0.051283409 0.052256879 0.053042437 0.053479119 0.055974165 0.056886951 0.058346020 0.058880337 0.061439048 0.062022012 0.073116190 0.073489659 0.075478998 0.076881199 0.077377320 0.078335728 0.081569211 0.083241211 0.086865182 0.096843134 0.100027247 0.100561891 0.104213340 0.107794319 0.110873030 0.112288669 0.113948189 0.115615747 0.117949182 0.130800841 0.137146215 0.138936136 0.139597542 0.151087370 0.154918648 0.161723257 0.164727885 0.169993542 0.174539875 0.176337701 0.177564810 0.181291170 0.202428788 0.209102112 0.212645829 0.216489467 0.235985982 0.253564572 0.259479566 0.317260734 0.325392057 0.352205107 0.380852229 0.409055181 0.450068587 0.492520208 0.504466573 0.549555901 0.594505921 0.622609708 0.645180770 0.686147665 0.726694946 0.741679804 0.746135987 0.755202077 0.758425229 0.765099108 0.776993173 0.783770647 0.785781971 0.787063661 0.795822928 0.799475243 0.815872016 0.819059731 0.825072139 0.841582759 0.849236685 0.855893765 0.865482598 0.891634408 0.894959166 0.896574582 0.902446591 0.910406101 0.916499259 0.920431314 0.963804522 1.255020532 1.471011676</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="-3.08252643" y3="1.35171994" z3="3.28898854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.90729396" y3="1.36763648" z3="2.55108674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41883969" y3="2.20835872" z3="3.06874349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53293412" y3="1.51425415" z3="4.28503043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31425911" y3="0.03200282" z3="3.21621757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48631088" y3="0.04675609" z3="3.94565797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.84190818" y3="-0.06217506" z3="2.21831728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.17962149" y3="-1.21148188" z3="3.45696316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53867271" y3="-2.11090195" z3="3.37940906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9079768" y3="-1.28169008" z3="2.62310939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9697465" y3="-1.27482805" z3="4.77503244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65954745" y3="-2.13401441" z3="4.7160588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58331502" y3="-0.36158901" z3="4.89540125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1644242" y3="-1.49318433" z3="6.06332548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.48487985" y3="-0.55879847" z3="7.72556724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77530724" y3="-1.47742818" z3="8.26716706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.60633292" y3="0.28070398" z3="8.44658206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.01021675" y3="-0.62360065" z3="7.35582492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.62266865" y3="-0.70326101" z3="8.27787642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.30281896" y3="0.33511294" z3="6.88396545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37153664" y3="-1.76067369" z3="6.39527529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4575735" y3="-1.71393625" z3="6.17052611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16041598" y3="-1.58837732" z3="5.44223211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.01264301" y3="-3.16431596" z3="6.89546564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33542201" y3="-3.89975928" z3="6.13375072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.08773301" y3="-3.24745121" z3="6.96449355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65079572" y3="-3.52244135" z3="8.23720797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24069873" y3="-2.90304273" z3="9.05422749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46381677" y3="-4.57880388" z3="8.5019135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74739628" y3="-3.36665335" z3="8.21907655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30982547" y3="-2.5857421" z3="6.65827069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.4170861" y3="-0.39760844" z3="6.55729693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.19570823" y3="0.42499978" z3="5.87117073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.7580508" y3="1.89320359" z3="9.70415648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.01866636" y3="1.71134958" z3="10.50635891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.66724018" y3="2.31719165" z3="10.16854522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.33763503" y3="2.66076573" z3="9.0308655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.05735544" y3="0.60837635" z3="8.9314305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.53048914" y3="-0.13037693" z3="9.60699098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78771818" y3="0.82635636" z3="8.13165728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.81258145" y3="-0.01020484" z3="8.2788966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08339276" y3="-0.9500005" z3="7.76697929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.06065855" y3="-0.27188266" z3="9.04474676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19635806" y3="0.95040928" z3="7.26922536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.85732816" y3="1.37496462" z3="6.31770606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33741634" y3="1.55051773" z3="7.65909728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0825,1.3517,3.289;-3.9073,1.3676,2.5511;-2.4188,2.2084,3.0687;-3.5329,1.5143,4.285;-2.3143,.032,3.2162;-1.4863,.0468,3.9457;-1.8419,-.0622,2.2183;-3.1796,-1.2115,3.457;-2.5387,-2.1109,3.3794;-3.908,-1.2817,2.6231;-3.9697,-1.2748,4.775;-4.6595,-2.134,4.7161;-4.5833,-.3616,4.8954;-3.1644,-1.4932,6.0633;-1.4849,-.5588,7.7256;-1.7753,-1.4774,8.2672;-1.6063,.2807,8.4466;.0102,-.6236,7.3558;.6227,-.7033,8.2779;.3028,.3351,6.884;.3715,-1.7607,6.3953;1.4576,-1.7139,6.1705;-.1604,-1.5884,5.4422;.0126,-3.1643,6.8955;.3354,-3.8998,6.1338;-1.0877,-3.2475,6.9645;.6508,-3.5224,8.2372;.2407,-2.903,9.0542;.4638,-4.5788,8.5019;1.7474,-3.3667,8.2191;-3.3098,-2.5857,6.6583;-2.4171,-.3976,6.5573;-2.1957,.425,5.8712;-5.7581,1.8932,9.7042;-5.0187,1.7113,10.5064;-6.6672,2.3172,10.1685;-5.3376,2.6608,9.0309;-6.0574,.6084,8.9314;-6.5305,-.1304,9.607;-6.7877,.8264,8.1317;-4.8126,-.0102,8.2789;-5.0834,-.95,7.767;-4.0607,-.2719,9.0447;-4.1964,.9504,7.2692;-4.8573,1.375,6.3177;-3.3374,1.5505,7.6591;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725462702445</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">0.007114852004 0.000734498542 0.025085391395 0.008512510293</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">-0.006009077 0.000141327 0.000159892 0.000281474 0.000408971 0.000463675 0.000587598 0.000983732 0.001250469 0.001314254 0.002146207 0.002795749 0.002870084 0.004079532 0.004983139 0.005092604 0.005428273 0.006727200 0.007101455 0.008672852 0.009079342 0.010334739 0.010689723 0.013042843 0.017474486 0.018517893 0.023230634 0.024181990 0.028627650 0.032098720 0.032884956 0.033985311 0.034312597 0.035049263 0.041800671 0.043032791 0.045903552 0.047594452 0.049417022 0.049926778 0.050770656 0.051283356 0.052255945 0.053042975 0.053478820 0.055973179 0.056885547 0.058346003 0.058880314 0.061436024 0.062022031 0.073115612 0.073489561 0.075478098 0.076880624 0.077375531 0.078335638 0.081568529 0.083240243 0.086863972 0.096842981 0.100027533 0.100561822 0.104215606 0.107794285 0.110873595 0.112288450 0.113948296 0.115615775 0.117949667 0.130801122 0.137145931 0.138936281 0.139598037 0.151088071 0.154926105 0.161723248 0.164727678 0.169993489 0.174543641 0.176338207 0.177568564 0.181291317 0.202429156 0.209109405 0.212645680 0.216509916 0.236027653 0.253562127 0.259476328 0.317261206 0.325391946 0.352204650 0.380871696 0.409055086 0.450068277 0.492531664 0.504475216 0.549555687 0.594506551 0.622614017 0.645180527 0.686148415 0.726729450 0.741680044 0.746135762 0.755202685 0.758425258 0.765099532 0.776993691 0.783770633 0.785788401 0.787063753 0.795822918 0.799475070 0.815871732 0.819059541 0.825072243 0.841583464 0.849237522 0.855893814 0.865483601 0.891634263 0.894964217 0.896578041 0.902446882 0.910406174 0.916500230 0.920431163 0.963810612 1.255331325 1.471055067</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="-3.08229757" y3="1.34983617" z3="3.28435726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.90880399" y3="1.36590664" z3="2.54843815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4187114" y3="2.20612491" z3="3.06241946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53031506" y3="1.51366311" z3="4.28106185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31466962" y3="0.02980098" z3="3.21134424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48533289" y3="0.04526261" z3="3.93898926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.84490243" y3="-0.06517238" z3="2.21229583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.17912667" y3="-1.21364469" z3="3.45571628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53694586" y3="-2.1123351" z3="3.38041583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90754526" y3="-1.28674521" z3="2.62203462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9682044" y3="-1.27519425" z3="4.77448504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65647" y3="-2.13577885" z3="4.71767348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58546377" y3="-0.36393439" z3="4.88999877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16173031" y3="-1.4907113" z3="6.06420861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47333759" y3="-0.55986402" z3="7.71815797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76765956" y3="-1.47656993" z3="8.26096621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.59686848" y3="0.28176545" z3="8.43701014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.02353612" y3="-0.62733118" z3="7.35589296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.6311581" y3="-0.70866678" z3="8.28093144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.32049668" y3="0.33078284" z3="6.88537452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.38633246" y3="-1.76512788" z3="6.39674564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.47420729" y3="-1.72324002" z3="6.17982643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13852691" y3="-1.58999755" z3="5.44038752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.01756927" y3="-3.16716594" z3="6.89402484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33938313" y3="-3.9038085" z3="6.13303996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.0835914" y3="-3.24485923" z3="6.95915824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64939547" y3="-3.52925669" z3="8.23775835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23903368" y3="-2.90876293" z3="9.05381819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.45736339" y3="-4.58507066" z3="8.50101199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7467068" y3="-3.37774889" z3="8.22345485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.31896221" y3="-2.57941314" z3="6.66715248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39722578" y3="-0.40559529" z3="6.54388294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.19055336" y3="0.42646143" z3="5.86502624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.77244489" y3="1.89259589" z3="9.71759032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.02885598" y3="1.712203" z3="10.51614013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.68268501" y3="2.30833636" z3="10.18721516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.35974262" y3="2.66662727" z3="9.04667343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.06632442" y3="0.60892763" z3="8.94060955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52725841" y3="-0.13722462" z3="9.61598834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8049513" y3="0.82388202" z3="8.14766196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.8207373" y3="0.00373114" z3="8.27706188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08510282" y3="-0.93562605" z3="7.76083212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.06181791" y3="-0.25628188" z3="9.03621581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.21987461" y3="0.97549467" z3="7.2715666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.87752523" y3="1.3934393" z3="6.31914944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34458616" y3="1.56074215" z3="7.64412388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0823,1.3498,3.2844;-3.9088,1.3659,2.5484;-2.4187,2.2061,3.0624;-3.5303,1.5137,4.2811;-2.3147,.0298,3.2113;-1.4853,.0453,3.939;-1.8449,-.0652,2.2123;-3.1791,-1.2136,3.4557;-2.5369,-2.1123,3.3804;-3.9075,-1.2867,2.622;-3.9682,-1.2752,4.7745;-4.6565,-2.1358,4.7177;-4.5855,-.3639,4.89;-3.1617,-1.4907,6.0642;-1.4733,-.5599,7.7182;-1.7677,-1.4766,8.261;-1.5969,.2818,8.437;.0235,-.6273,7.3559;.6312,-.7087,8.2809;.3205,.3308,6.8854;.3863,-1.7651,6.3967;1.4742,-1.7232,6.1798;-.1385,-1.59,5.4404;.0176,-3.1672,6.894;.3394,-3.9038,6.133;-1.0836,-3.2449,6.9592;.6494,-3.5293,8.2378;.239,-2.9088,9.0538;.4574,-4.5851,8.501;1.7467,-3.3777,8.2235;-3.319,-2.5794,6.6672;-2.3972,-.4056,6.5439;-2.1906,.4265,5.865;-5.7724,1.8926,9.7176;-5.0289,1.7122,10.5161;-6.6827,2.3083,10.1872;-5.3597,2.6666,9.0467;-6.0663,.6089,8.9406;-6.5273,-.1372,9.616;-6.805,.8239,8.1477;-4.8207,.0037,8.2771;-5.0851,-.9356,7.7608;-4.0618,-.2563,9.0362;-4.2199,.9755,7.2716;-4.8775,1.3934,6.3191;-3.3446,1.5607,7.6441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725121876043</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">0.005919728253 0.000624364624 0.023612358603 0.008512678526</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">-0.003687901 0.000078494 0.000159365 0.000197738 0.000306894 0.000462236 0.000563505 0.000946389 0.001250063 0.001306597 0.002119000 0.002652885 0.002856215 0.003939646 0.004967253 0.005078385 0.005427498 0.006705874 0.007041881 0.008611789 0.009069101 0.010334289 0.010663906 0.013033934 0.017435598 0.018508456 0.023230469 0.024181432 0.028626967 0.032099579 0.032885146 0.033985447 0.034312611 0.035057271 0.041800568 0.043032663 0.045903858 0.047594415 0.049417351 0.049926891 0.050770828 0.051283478 0.052256153 0.053042973 0.053479635 0.055974076 0.056887808 0.058346134 0.058880260 0.061438990 0.062022155 0.073116293 0.073490759 0.075480157 0.076889281 0.077390900 0.078335880 0.081573477 0.083242221 0.086914467 0.096843465 0.100028302 0.100561703 0.104232524 0.107794819 0.110877191 0.112288394 0.113948372 0.115616292 0.117953153 0.130801486 0.137145700 0.138936542 0.139600430 0.151090307 0.154938733 0.161726852 0.164727480 0.169993418 0.174559754 0.176338144 0.177579436 0.181293260 0.202431565 0.209126798 0.212645875 0.216552979 0.236094990 0.253559839 0.259472474 0.317261508 0.325391802 0.352204178 0.380913468 0.409055039 0.450068546 0.492552176 0.504483716 0.549555634 0.594507875 0.622611701 0.645180493 0.686152167 0.726753413 0.741681330 0.746135518 0.755203392 0.758425257 0.765100587 0.776996502 0.783770841 0.785795433 0.787063661 0.795822844 0.799474853 0.815871776 0.819059807 0.825071920 0.841589762 0.849237197 0.855894431 0.865482792 0.891633809 0.894980382 0.896583051 0.902446755 0.910405687 0.916502571 0.920430656 0.963806262 1.255602836 1.471140152</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="-3.08155507" y3="1.34813516" z3="3.27954938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.91010833" y3="1.36450425" z3="2.54596871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41795789" y3="2.20389557" z3="3.05561779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5267495" y3="1.51341206" z3="4.27705845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31499146" y3="0.02754445" z3="3.20616844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48409954" y3="0.04333023" z3="3.93189829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.84800455" y3="-0.06837951" z3="2.20590006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.17890649" y3="-1.21556846" z3="3.45426788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53578478" y3="-2.1137109" z3="3.38094737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90761399" y3="-1.29130096" z3="2.6209675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96677005" y3="-1.27526434" z3="4.77387088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65352032" y3="-2.13720719" z3="4.71931481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5872909" y3="-0.36576542" z3="4.88552904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15910303" y3="-1.48799289" z3="6.06468496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.46216673" y3="-0.56077768" z3="7.71061496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76026772" y3="-1.47562431" z3="8.25455553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.58744994" y3="0.28287504" z3="8.42723433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.03661728" y3="-0.63129181" z3="7.3559244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.63935878" y3="-0.7142889" z3="8.28404435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.3383718" y3="0.32611223" z3="6.8868457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.40123116" y3="-1.76988571" z3="6.39834497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.49086943" y3="-1.73272926" z3="6.18926369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11647769" y3="-1.59195291" z3="5.43868658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.02302124" y3="-3.17041817" z3="6.89258987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34419309" y3="-3.90816852" z3="6.13236114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.07884073" y3="-3.24292093" z3="6.95375683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64829126" y3="-3.53635501" z3="8.23839217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2374574" y3="-2.91476963" z3="9.05338113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4512302" y3="-4.59159597" z3="8.50016817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74625678" y3="-3.38908174" z3="8.22812108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.32677622" y3="-2.5727132" z3="6.67512664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3793818" y3="-0.41192108" z3="6.53129117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.18448006" y3="0.42725262" z3="5.85830572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.78714073" y3="1.89215021" z3="9.73103201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.03902491" y3="1.71382142" z3="10.52573109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.69832581" y3="2.2993988" z3="10.20609434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.38278653" y3="2.67241878" z3="9.06210115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.07525365" y3="0.60943847" z3="8.95012062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52397554" y3="-0.14388148" z3="9.62551111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82229327" y3="0.82091838" z3="8.16400231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.82872716" y3="0.01782032" z3="8.27577454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08675203" y3="-0.92124315" z3="7.75559611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.06277552" y3="-0.23994102" z3="9.0282717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24257304" y3="0.99910703" z3="7.27310406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.89956004" y3="1.4109242" z3="6.32097934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35338221" y3="1.57214716" z3="7.62881787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0816,1.3481,3.2795;-3.9101,1.3645,2.546;-2.418,2.2039,3.0556;-3.5267,1.5134,4.2771;-2.315,.0275,3.2062;-1.4841,.0433,3.9319;-1.848,-.0684,2.2059;-3.1789,-1.2156,3.4543;-2.5358,-2.1137,3.3809;-3.9076,-1.2913,2.621;-3.9668,-1.2753,4.7739;-4.6535,-2.1372,4.7193;-4.5873,-.3658,4.8855;-3.1591,-1.488,6.0647;-1.4622,-.5608,7.7106;-1.7603,-1.4756,8.2546;-1.5874,.2829,8.4272;.0366,-.6313,7.3559;.6394,-.7143,8.284;.3384,.3261,6.8868;.4012,-1.7699,6.3983;1.4909,-1.7327,6.1893;-.1165,-1.592,5.4387;.023,-3.1704,6.8926;.3442,-3.9082,6.1324;-1.0788,-3.2429,6.9538;.6483,-3.5364,8.2384;.2375,-2.9148,9.0534;.4512,-4.5916,8.5002;1.7463,-3.3891,8.2281;-3.3268,-2.5727,6.6751;-2.3794,-.4119,6.5313;-2.1845,.4273,5.8583;-5.7871,1.8922,9.731;-5.039,1.7138,10.5257;-6.6983,2.2994,10.2061;-5.3828,2.6724,9.0621;-6.0753,.6094,8.9501;-6.524,-.1439,9.6255;-6.8223,.8209,8.164;-4.8287,.0178,8.2758;-5.0868,-.9212,7.7556;-4.0628,-.2399,9.0283;-4.2426,.9991,7.2731;-4.8996,1.4109,6.321;-3.3534,1.5721,7.6288;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724852716167</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">0.005497272354 0.000562962089 0.026595914945 0.008512548190</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">-0.001927306 -0.000122853 0.000159582 0.000168887 0.000301239 0.000462066 0.000555365 0.000929502 0.001249925 0.001300481 0.002093521 0.002550953 0.002855132 0.003858930 0.004961716 0.005072443 0.005428248 0.006693757 0.007017558 0.008581694 0.009066586 0.010333931 0.010648682 0.013029072 0.017419281 0.018504503 0.023230763 0.024181302 0.028626713 0.032099750 0.032882985 0.033985740 0.034312684 0.035060554 0.041801200 0.043033513 0.045905619 0.047595522 0.049420036 0.049927009 0.050770965 0.051283533 0.052256141 0.053043945 0.053483669 0.055974877 0.056889959 0.058346135 0.058879999 0.061443787 0.062022149 0.073116221 0.073491077 0.075481141 0.076895300 0.077404236 0.078335980 0.081576911 0.083247282 0.086963451 0.096844059 0.100028690 0.100561879 0.104249210 0.107796227 0.110879597 0.112288169 0.113948401 0.115616775 0.117958625 0.130803084 0.137145549 0.138936577 0.139602448 0.151098003 0.154962245 0.161730305 0.164728087 0.169993243 0.174576477 0.176337869 0.177587303 0.181294832 0.202438424 0.209146734 0.212648796 0.216597301 0.236152206 0.253566536 0.259470197 0.317276802 0.325391582 0.352206283 0.380963587 0.409055084 0.450068202 0.492598994 0.504500131 0.549555657 0.594511898 0.622610549 0.645181579 0.686159064 0.726751702 0.741680944 0.746135646 0.755203848 0.758425557 0.765103025 0.777002432 0.783772130 0.785812753 0.787063588 0.795822657 0.799475726 0.815873212 0.819062237 0.825071785 0.841602715 0.849248176 0.855902034 0.865482218 0.891635258 0.894999432 0.896583290 0.902446310 0.910405889 0.916505752 0.920434115 0.963836582 1.255638343 1.471190119</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="-3.08011965" y3="1.3467861" z3="3.27611235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.91064474" y3="1.36419278" z3="2.54483802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41647766" y3="2.2022009" z3="3.05107821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52254096" y3="1.5128046" z3="4.27442603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.3146968" y3="0.02564713" z3="3.20149737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48242666" y3="0.04110876" z3="3.92548764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.85036841" y3="-0.07039999" z3="2.20001332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.17816139" y3="-1.21727107" z3="3.45228639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53416233" y3="-2.11483296" z3="3.38030825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90715503" y3="-1.29489425" z3="2.61929348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96483109" y3="-1.27596243" z3="4.77262906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65020079" y3="-2.13908586" z3="4.71982366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58898902" y3="-0.36859125" z3="4.87980476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15638263" y3="-1.48675808" z3="6.06492734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.45070484" y3="-0.56369547" z3="7.70315221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.7520819" y3="-1.47698239" z3="8.24798272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.57892743" y3="0.28184662" z3="8.41757705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.04995542" y3="-0.6359007" z3="7.35607489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.64845383" y3="-0.72029988" z3="8.2868136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.35539681" y3="0.32106949" z3="6.88849071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.41566889" y3="-1.77488242" z3="6.39943787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.50649839" y3="-1.74196514" z3="6.19623259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09682503" y3="-1.59429477" z3="5.43765381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.02933392" y3="-3.17395294" z3="6.89119421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3499347" y3="-3.91282388" z3="6.13178196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.07308754" y3="-3.24201937" z3="6.9490063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64911541" y3="-3.54255633" z3="8.23879832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23726912" y3="-2.9202916" z3="9.05275132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.44882375" y3="-4.59740659" z3="8.49942726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74742018" y3="-3.39776978" z3="8.23199092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.33647507" y3="-2.56762807" z3="6.68273047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.36039306" y3="-0.42113969" z3="6.5181496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.17829352" y3="0.4267919" z3="5.85172602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.80096244" y3="1.89306978" z3="9.74311546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.048047" y3="1.71708078" z3="10.53370616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.71188557" y3="2.29435965" z3="10.2232684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.40405319" y3="2.67737452" z3="9.07446385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.0857563" y3="0.61057599" z3="8.96052283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52280957" y3="-0.14829016" z3="9.63681072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.84094517" y3="0.8182767" z3="8.18122552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.83916564" y3="0.0315529" z3="8.27521788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09073921" y3="-0.90699176" z3="7.75070039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.06557419" y3="-0.22389929" z3="9.02033853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26916896" y3="1.02362825" z3="7.27601866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.92546706" y3="1.43036698" z3="6.32558901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36331939" y3="1.58230851" z3="7.61341316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0801,1.3468,3.2761;-3.9106,1.3642,2.5448;-2.4165,2.2022,3.0511;-3.5225,1.5128,4.2744;-2.3147,.0256,3.2015;-1.4824,.0411,3.9255;-1.8504,-.0704,2.2;-3.1782,-1.2173,3.4523;-2.5342,-2.1148,3.3803;-3.9072,-1.2949,2.6193;-3.9648,-1.276,4.7726;-4.6502,-2.1391,4.7198;-4.589,-.3686,4.8798;-3.1564,-1.4868,6.0649;-1.4507,-.5637,7.7032;-1.7521,-1.477,8.248;-1.5789,.2818,8.4176;.05,-.6359,7.3561;.6485,-.7203,8.2868;.3554,.3211,6.8885;.4157,-1.7749,6.3994;1.5065,-1.742,6.1962;-.0968,-1.5943,5.4377;.0293,-3.174,6.8912;.3499,-3.9128,6.1318;-1.0731,-3.242,6.949;.6491,-3.5426,8.2388;.2373,-2.9203,9.0528;.4488,-4.5974,8.4994;1.7474,-3.3978,8.232;-3.3365,-2.5676,6.6827;-2.3604,-.4211,6.5181;-2.1783,.4268,5.8517;-5.801,1.8931,9.7431;-5.048,1.7171,10.5337;-6.7119,2.2944,10.2233;-5.4041,2.6774,9.0745;-6.0858,.6106,8.9605;-6.5228,-.1483,9.6368;-6.8409,.8183,8.1812;-4.8392,.0316,8.2752;-5.0907,-.907,7.7507;-4.0656,-.2239,9.0203;-4.2692,1.0236,7.276;-4.9255,1.4304,6.3256;-3.3633,1.5823,7.6134;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724537044093</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">0.003631339096 0.000671178954 0.037825685815 0.008512663282</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">-0.001401576 0.000153543 0.000161293 0.000295289 0.000446708 0.000485881 0.000553744 0.000962563 0.001252536 0.001295176 0.002061752 0.002435754 0.002856600 0.003772495 0.004951659 0.005065697 0.005428807 0.006671423 0.006987758 0.008544880 0.009109853 0.010335200 0.010631664 0.013023962 0.017411995 0.018501953 0.023230969 0.024182532 0.028626447 0.032100861 0.032885273 0.033986856 0.034316972 0.035077761 0.041801674 0.043033457 0.045904868 0.047595144 0.049419303 0.049926928 0.050770597 0.051283529 0.052255631 0.053043260 0.053482061 0.055975299 0.056888941 0.058346407 0.058879596 0.061446749 0.062022223 0.073116924 0.073491960 0.075480974 0.076897742 0.077410086 0.078336184 0.081576743 0.083248463 0.086982064 0.096843982 0.100028768 0.100561676 0.104257439 0.107795871 0.110879469 0.112288658 0.113948644 0.115616679 0.117958448 0.130803007 0.137147063 0.138937218 0.139601869 0.151097696 0.154973571 0.161732562 0.164728243 0.169994430 0.174581667 0.176340891 0.177589087 0.181295991 0.202437978 0.209148389 0.212648593 0.216634311 0.236174297 0.253562562 0.259469668 0.317281608 0.325391325 0.352205761 0.380968621 0.409055129 0.450067854 0.492599303 0.504499431 0.549555484 0.594512602 0.622624916 0.645181550 0.686158665 0.726818738 0.741680499 0.746135440 0.755203743 0.758425910 0.765102956 0.777002466 0.783772141 0.785813294 0.787063495 0.795822813 0.799475665 0.815875388 0.819062144 0.825073440 0.841602733 0.849250302 0.855901375 0.865489672 0.891635882 0.894999444 0.896584360 0.902446948 0.910407176 0.916505298 0.920433715 0.963848791 1.256077028 1.471245608</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="-3.08054675" y3="1.34636305" z3="3.27670171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.90999902" y3="1.36210733" z3="2.54412924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41687429" y3="2.20156807" z3="3.05077703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52473048" y3="1.51204259" z3="4.27490922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.31434694" y3="0.02560381" z3="3.20321799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48133741" y3="0.04207886" z3="3.92676091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.84959821" y3="-0.0721676" z3="2.20200802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.17786095" y3="-1.21718719" z3="3.45432777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5341866" y3="-2.11527341" z3="3.38365044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90584204" y3="-1.29584422" z3="2.62075479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96817693" y3="-1.2744233" z3="4.77281362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65195124" y3="-2.13889679" z3="4.71935075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58964347" y3="-0.36493149" z3="4.88419082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16244907" y3="-1.48015178" z3="6.06453125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.46446961" y3="-0.55469786" z3="7.70785082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76369144" y3="-1.46984932" z3="8.25042623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.58157037" y3="0.28707797" z3="8.42682438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.03453141" y3="-0.63222705" z3="7.35178981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.63365078" y3="-0.71611503" z3="8.28238731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.34294455" y3="0.32345378" z3="6.88320259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.40639225" y3="-1.77289131" z3="6.39863765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.49847812" y3="-1.73554178" z3="6.20011053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10070636" y3="-1.59683001" z3="5.43257779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.02694883" y3="-3.17379863" z3="6.89071913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35047187" y3="-3.91081417" z3="6.1307416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.07480434" y3="-3.24621624" z3="6.9490464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64790948" y3="-3.54242392" z3="8.23794911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23676178" y3="-2.920617" z3="9.05255452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.44690331" y3="-4.59746118" z3="8.49793485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74646687" y3="-3.3989171" z3="8.23083295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.32042298" y3="-2.56241258" z3="6.67586662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39351706" y3="-0.39403793" z3="6.53718163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.18323973" y3="0.43134043" z3="5.85538316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.79568855" y3="1.89339356" z3="9.73989462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.04431916" y3="1.71838204" z3="10.53239646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.71061316" y3="2.28738309" z3="10.22059228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.40205671" y3="2.68266297" z3="9.07457538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.07345961" y3="0.61193562" z3="8.95283821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51579967" y3="-0.14642115" z3="9.62786913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.82562578" y3="0.82126772" z3="8.17063777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.8265561" y3="0.02360086" z3="8.27541998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08999837" y3="-0.91475382" z3="7.75727077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.06249828" y3="-0.2358919" z3="9.02891927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23134327" y3="0.99339398" z3="7.26519237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.89743345" y3="1.40631304" z3="6.31346355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36007066" y3="1.58128122" z3="7.62867786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0805,1.3464,3.2767;-3.91,1.3621,2.5441;-2.4169,2.2016,3.0508;-3.5247,1.512,4.2749;-2.3143,.0256,3.2032;-1.4813,.0421,3.9268;-1.8496,-.0722,2.202;-3.1779,-1.2172,3.4543;-2.5342,-2.1153,3.3837;-3.9058,-1.2958,2.6208;-3.9682,-1.2744,4.7728;-4.652,-2.1389,4.7194;-4.5896,-.3649,4.8842;-3.1624,-1.4802,6.0645;-1.4645,-.5547,7.7079;-1.7637,-1.4698,8.2504;-1.5816,.2871,8.4268;.0345,-.6322,7.3518;.6337,-.7161,8.2824;.3429,.3235,6.8832;.4064,-1.7729,6.3986;1.4985,-1.7355,6.2001;-.1007,-1.5968,5.4326;.0269,-3.1738,6.8907;.3505,-3.9108,6.1307;-1.0748,-3.2462,6.949;.6479,-3.5424,8.2379;.2368,-2.9206,9.0526;.4469,-4.5975,8.4979;1.7465,-3.3989,8.2308;-3.3204,-2.5624,6.6759;-2.3935,-.394,6.5372;-2.1832,.4313,5.8554;-5.7957,1.8934,9.7399;-5.0443,1.7184,10.5324;-6.7106,2.2874,10.2206;-5.4021,2.6827,9.0746;-6.0735,.6119,8.9528;-6.5158,-.1464,9.6279;-6.8256,.8213,8.1706;-4.8266,.0236,8.2754;-5.09,-.9148,7.7573;-4.0625,-.2359,9.0289;-4.2313,.9934,7.2652;-4.8974,1.4063,6.3135;-3.3601,1.5813,7.6287;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724997685239</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">0.010556745370 0.001296112216 0.031818301987 0.008512582299</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">-0.001889134 -0.000881536 0.000151082 0.000175569 0.000295327 0.000462168 0.000575058 0.000939535 0.001248539 0.001257313 0.002023321 0.002284011 0.002897033 0.003977748 0.004949163 0.005082367 0.005454680 0.006807117 0.007264434 0.008749296 0.009889418 0.010345258 0.010989123 0.013144995 0.018243204 0.019956796 0.023234285 0.024249239 0.028760222 0.032126705 0.033260298 0.034105215 0.034428428 0.037071227 0.041838465 0.043034837 0.045946421 0.047595503 0.049434618 0.049928258 0.050783272 0.051289031 0.052274902 0.053041967 0.053505520 0.056063152 0.056980925 0.058350610 0.058883971 0.061870041 0.062024819 0.073203849 0.073565948 0.075543339 0.076980463 0.078007181 0.078380304 0.081711595 0.083367790 0.089236089 0.096896783 0.100030035 0.100562419 0.104869789 0.107815432 0.110907242 0.112327352 0.113976518 0.115618773 0.118006598 0.130804960 0.137180582 0.138961932 0.139608076 0.151097264 0.155515092 0.161891592 0.164740269 0.170020044 0.174912958 0.176482794 0.177702120 0.181394486 0.202465471 0.209337703 0.212660122 0.217927659 0.236916404 0.253675999 0.259691711 0.317589120 0.325395413 0.352211096 0.380966771 0.409065238 0.450070152 0.492605839 0.504505887 0.549558260 0.594522972 0.623327001 0.645217859 0.686160356 0.729156972 0.741697175 0.746141160 0.755212069 0.758434055 0.765114880 0.777090911 0.783778251 0.785817350 0.787064132 0.795826507 0.799490868 0.815964812 0.819076306 0.825135032 0.841687817 0.849544603 0.856068198 0.865655979 0.891637061 0.895094345 0.896614319 0.902471579 0.910417796 0.916584048 0.920436596 0.965095189 1.266990417 1.472146677</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="-3.08545966" y3="1.35183056" z3="3.28647389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.91371544" y3="1.37107032" z3="2.55255947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4207939" y3="2.20733498" z3="3.06465528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53114769" y3="1.51366799" z3="4.28470573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.32005125" y3="0.03081755" z3="3.20809304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48620593" y3="0.04434531" z3="3.93086221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.85589442" y3="-0.06410104" z3="2.20630664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.18427317" y3="-1.21229248" z3="3.45500719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54222091" y3="-2.11082141" z3="3.37652368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91521187" y3="-1.28489896" z3="2.62362747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97095068" y3="-1.27635358" z3="4.7752703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65408963" y3="-2.14133164" z3="4.71945978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59201998" y3="-0.36765703" z3="4.89255176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16261352" y3="-1.4846641" z3="6.06438229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47100432" y3="-0.55626415" z3="7.71275272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76675379" y3="-1.47351198" z3="8.2535992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.58640321" y3="0.28298811" z3="8.43521223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.02688586" y3="-0.6310153" z3="7.35137466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.62809565" y3="-0.71440723" z3="8.28046661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.33289438" y3="0.32523077" z3="6.88255762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.39908817" y3="-1.77166789" z3="6.39833523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.49028215" y3="-1.73091335" z3="6.19612214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11108111" y3="-1.59962102" z3="5.43322206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.02664045" y3="-3.17261574" z3="6.89563468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35019172" y3="-3.91106054" z3="6.13700658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.07466619" y3="-3.24821715" z3="6.95755539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65299385" y3="-3.53443354" z3="8.24213734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24082148" y3="-2.91268072" z3="9.05629489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.45808117" y3="-4.58963136" z3="8.50545978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75067069" y3="-3.38536004" z3="8.2319431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.31262663" y3="-2.57126604" z3="6.67001194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.40418703" y3="-0.39316692" z3="6.54564337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.18714474" y3="0.42916092" z3="5.85929959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.78008219" y3="1.89469503" z3="9.72527494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.03868492" y3="1.71337367" z3="10.52535753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.69346191" y3="2.3027636" z3="10.1956514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.37023841" y3="2.6749128" z3="9.06040238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.0681393" y3="0.61399947" z3="8.94126702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51883621" y3="-0.1377137" z3="9.61792393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81699934" y3="0.82798977" z3="8.15684277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.82580298" y3="0.01040596" z3="8.26847632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10062178" y3="-0.92384873" z3="7.74897676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.06891933" y3="-0.25920179" z3="9.02605571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.21585511" y3="0.97450997" z3="7.26087268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.87290334" y3="1.39036901" z3="6.30484555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35155448" y3="1.56970785" z3="7.64083337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0855,1.3518,3.2865;-3.9137,1.3711,2.5526;-2.4208,2.2073,3.0647;-3.5311,1.5137,4.2847;-2.3201,.0308,3.2081;-1.4862,.0443,3.9309;-1.8559,-.0641,2.2063;-3.1843,-1.2123,3.455;-2.5422,-2.1108,3.3765;-3.9152,-1.2849,2.6236;-3.971,-1.2764,4.7753;-4.6541,-2.1413,4.7195;-4.592,-.3677,4.8926;-3.1626,-1.4847,6.0644;-1.471,-.5563,7.7128;-1.7668,-1.4735,8.2536;-1.5864,.283,8.4352;.0269,-.631,7.3514;.6281,-.7144,8.2805;.3329,.3252,6.8826;.3991,-1.7717,6.3983;1.4903,-1.7309,6.1961;-.1111,-1.5996,5.4332;.0266,-3.1726,6.8956;.3502,-3.9111,6.137;-1.0747,-3.2482,6.9576;.653,-3.5344,8.2421;.2408,-2.9127,9.0563;.4581,-4.5896,8.5055;1.7507,-3.3854,8.2319;-3.3126,-2.5713,6.67;-2.4042,-.3932,6.5456;-2.1871,.4292,5.8593;-5.7801,1.8947,9.7253;-5.0387,1.7134,10.5254;-6.6935,2.3028,10.1957;-5.3702,2.6749,9.0604;-6.0681,.614,8.9413;-6.5188,-.1377,9.6179;-6.817,.828,8.1568;-4.8258,.0104,8.2685;-5.1006,-.9238,7.749;-4.0689,-.2592,9.0261;-4.2159,.9745,7.2609;-4.8729,1.3904,6.3048;-3.3516,1.5697,7.6408;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725190682567</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">0.005199360229 0.000512588084 0.021972046175 0.008512685014</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">-0.001890299 -0.001405464 0.000148167 0.000202063 0.000299736 0.000460490 0.000624494 0.000999901 0.001236868 0.001314906 0.002134729 0.002501155 0.002881372 0.004127943 0.004995620 0.005133789 0.005470918 0.006859662 0.007359218 0.008928998 0.009541189 0.010355402 0.010672423 0.013047962 0.018243193 0.019242509 0.023233542 0.024200989 0.028710007 0.032128450 0.033296101 0.034124045 0.034385391 0.036229919 0.041816171 0.043035836 0.045923039 0.047604131 0.049439509 0.049928316 0.050786552 0.051292822 0.052279293 0.053041951 0.053521973 0.056055875 0.056970125 0.058348478 0.058881167 0.061887898 0.062025171 0.073199657 0.073565470 0.075544381 0.076976309 0.077981183 0.078367226 0.081697393 0.083368521 0.089071909 0.096894252 0.100030022 0.100561769 0.104822466 0.107813638 0.110900170 0.112323811 0.113974967 0.115618638 0.118001565 0.130804496 0.137171424 0.138958363 0.139606265 0.151097529 0.155478722 0.161882718 0.164739278 0.170017898 0.174898175 0.176467876 0.177689082 0.181378248 0.202452481 0.209315436 0.212657970 0.217862041 0.236873444 0.253662805 0.259660164 0.317566063 0.325389180 0.352195720 0.380890170 0.409041295 0.450069993 0.492398459 0.504360550 0.549557081 0.594521094 0.623235117 0.645214409 0.686156105 0.729095146 0.741694139 0.746140958 0.755207629 0.758433376 0.765104268 0.777080339 0.783777117 0.785786465 0.787064096 0.795826202 0.799487764 0.815955957 0.819068991 0.825133766 0.841664325 0.849504456 0.856050680 0.865650877 0.891628395 0.895081518 0.896613576 0.902470435 0.910347579 0.916567946 0.920430030 0.965034325 1.266696042 1.472053222</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="-3.09066977" y3="1.3580177" z3="3.29466613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.91949382" y3="1.38322173" z3="2.56152331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42441038" y3="2.2134304" z3="3.07698629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53527939" y3="1.5155541" z3="4.29411093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.32777508" y3="0.0359707" z3="3.20860386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49188308" y3="0.04500054" z3="3.92897095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.8667036" y3="-0.05516192" z3="2.20501408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.19230767" y3="-1.20745428" z3="3.45325152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55169595" y3="-2.10609603" z3="3.36403621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.92872305" y3="-1.27320993" z3="2.62591923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97184725" y3="-1.28010114" z3="4.7777306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65405627" y3="-2.14566199" z3="4.72021656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59461626" y3="-0.3730167" z3="4.90047935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16045208" y3="-1.49349767" z3="6.06520264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.45904669" y3="-0.56629155" z3="7.70972427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.751505" y3="-1.48456866" z3="8.25075534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.58124809" y3="0.27272058" z3="8.43104592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.04117058" y3="-0.63584386" z3="7.35394733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.64102346" y3="-0.72235471" z3="8.28397607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.34894555" y3="0.32185411" z3="6.88910534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.4102331" y3="-1.77549904" z3="6.39904243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.50074522" y3="-1.73952383" z3="6.19232963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10430197" y3="-1.60100583" z3="5.43695834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.03242841" y3="-3.17340067" z3="6.90087809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35119538" y3="-3.91680076" z3="6.14516509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.06923375" y3="-3.24423769" z3="6.96461287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.659519" y3="-3.52967083" z3="8.24860917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24503152" y3="-2.90670483" z3="9.06068661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46891407" y3="-4.58463566" z3="8.51572477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75650998" y3="-3.37555915" z3="8.23785298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.31752938" y3="-2.57822786" z3="6.67287233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.38956755" y3="-0.40800764" z3="6.53894626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.17593277" y3="0.41403886" z3="5.85514401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.77695696" y3="1.89576588" z3="9.71967372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.04370338" y3="1.70589809" z3="10.5253262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.68579726" y3="2.32425321" z3="10.18089648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.34826636" y3="2.66386021" z3="9.05226676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.07910185" y3="0.6154985" z3="8.94014693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52526843" y3="-0.13496527" z3="9.62165019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83557643" y3="0.83077711" z3="8.16304607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.84082207" y3="0.0128442" z3="8.25776282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11674693" y3="-0.91617274" z3="7.72935225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.08210693" y3="-0.26386661" z3="9.01045053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.22989159" y3="0.98348074" z3="7.25844113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.88439603" y3="1.40166747" z3="6.30077254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36277202" y3="1.56813896" z3="7.6340141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0907,1.358,3.2947;-3.9195,1.3832,2.5615;-2.4244,2.2134,3.077;-3.5353,1.5156,4.2941;-2.3278,.036,3.2086;-1.4919,.045,3.929;-1.8667,-.0552,2.205;-3.1923,-1.2075,3.4533;-2.5517,-2.1061,3.364;-3.9287,-1.2732,2.6259;-3.9718,-1.2801,4.7777;-4.6541,-2.1457,4.7202;-4.5946,-.373,4.9005;-3.1605,-1.4935,6.0652;-1.459,-.5663,7.7097;-1.7515,-1.4846,8.2508;-1.5812,.2727,8.431;.0412,-.6358,7.3539;.641,-.7224,8.284;.3489,.3219,6.8891;.4102,-1.7755,6.399;1.5007,-1.7395,6.1923;-.1043,-1.601,5.437;.0324,-3.1734,6.9009;.3512,-3.9168,6.1452;-1.0692,-3.2442,6.9646;.6595,-3.5297,8.2486;.245,-2.9067,9.0607;.4689,-4.5846,8.5157;1.7565,-3.3756,8.2379;-3.3175,-2.5782,6.6729;-2.3896,-.408,6.5389;-2.1759,.414,5.8551;-5.777,1.8958,9.7197;-5.0437,1.7059,10.5253;-6.6858,2.3243,10.1809;-5.3483,2.6639,9.0523;-6.0791,.6155,8.9401;-6.5253,-.135,9.6217;-6.8356,.8308,8.163;-4.8408,.0128,8.2578;-5.1167,-.9162,7.7294;-4.0821,-.2639,9.0105;-4.2299,.9835,7.2584;-4.8844,1.4017,6.3008;-3.3628,1.5681,7.634;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724709826563</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">0.011116367694 0.001422341656 0.025133198346 0.008512668386</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">-0.002339255 -0.000488731 0.000145836 0.000218209 0.000310084 0.000469148 0.000624054 0.001037923 0.001258973 0.001306146 0.002184751 0.002797942 0.003254047 0.004762235 0.005031130 0.005385105 0.005569076 0.006869210 0.007487666 0.009027156 0.009506642 0.010365620 0.010663443 0.013048801 0.018243996 0.019404649 0.023233931 0.024224944 0.028740004 0.032128845 0.033300070 0.034123859 0.034403334 0.036801062 0.041889596 0.043037036 0.045922373 0.047613240 0.049439592 0.049930017 0.050786594 0.051292998 0.052278744 0.053053489 0.053544623 0.056057987 0.056978847 0.058351374 0.058882880 0.061890388 0.062025132 0.073202147 0.073573881 0.075552745 0.076979003 0.078021734 0.078377558 0.081707783 0.083377587 0.089284623 0.096897636 0.100030010 0.100561367 0.104889427 0.107819961 0.110904949 0.112329610 0.113977515 0.115618797 0.118009534 0.130804561 0.137173889 0.138961557 0.139606282 0.151100264 0.155561760 0.161903997 0.164739293 0.170017584 0.174933288 0.176498542 0.177728882 0.181395836 0.202456168 0.209363460 0.212658482 0.218093810 0.236959999 0.253667465 0.259681540 0.317651973 0.325388937 0.352196837 0.380888680 0.409040445 0.450069284 0.492425050 0.504400709 0.549557793 0.594521153 0.623508633 0.645222629 0.686157203 0.729900676 0.741699324 0.746140993 0.755214645 0.758434393 0.765104768 0.777123257 0.783779452 0.785786595 0.787064181 0.795828290 0.799494362 0.816003990 0.819075505 0.825150663 0.841702508 0.849613995 0.856135611 0.865707126 0.891628743 0.895101657 0.896632771 0.902486200 0.910347767 0.916603052 0.920431205 0.965709709 1.270125429 1.472127273</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09537693" y3="1.3582999" z3="3.29212158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.92748384" y3="1.38652598" z3="2.56283525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42877274" y3="2.21322567" z3="3.07379557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53551133" y3="1.51484684" z3="4.29328729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33512307" y3="0.03515346" z3="3.20026506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49436425" y3="0.04237221" z3="3.91503293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.88154831" y3="-0.05603451" z3="2.19324098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20006967" y3="-1.2068091" z3="3.45024361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56079502" y3="-2.10616112" z3="3.36016157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94052156" y3="-1.27333908" z3="2.62653991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97163715" y3="-1.27661253" z3="4.77891744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65129517" y3="-2.14478545" z3="4.72848614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.598447" y3="-0.3728578" z3="4.89960326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15093362" y3="-1.48533816" z3="6.06233315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.45312764" y3="-0.56088275" z3="7.70376108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75424308" y3="-1.47574682" z3="8.24593938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.57107282" y3="0.28104909" z3="8.42385978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.04651748" y3="-0.63922438" z3="7.3514727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.64174699" y3="-0.72021874" z3="8.28420164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.35598791" y3="0.31469083" z3="6.88082291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.42251085" y3="-1.78392893" z3="6.40478048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.51540593" y3="-1.74657013" z3="6.21198335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07916877" y3="-1.6142445" z3="5.43484481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.04279069" y3="-3.18189882" z3="6.90449438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36918511" y3="-3.92399532" z3="6.15076436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.05920896" y3="-3.2541426" z3="6.95972652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.66070441" y3="-3.53991829" z3="8.256155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24472397" y3="-2.91455619" z3="9.06561192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.46309227" y3="-4.59397636" z3="8.52242533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75877804" y3="-3.39215824" z3="8.25173481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30733188" y3="-2.57117939" z3="6.67184183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.37668584" y3="-0.40555528" z3="6.52987794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1755475" y3="0.43062519" z3="5.85093943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.7889195" y3="1.89377246" z3="9.73200757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.05384514" y3="1.70400804" z3="10.53595578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.70336794" y3="2.30393811" z3="10.19851356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.37059763" y3="2.67699946" z3="9.07525738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.08035029" y3="0.6188576" z3="8.93907245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52703494" y3="-0.13762885" z3="9.61040926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83124186" y3="0.83835683" z3="8.16077124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.84259451" y3="0.01997331" z3="8.25466142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1200548" y3="-0.90810024" z3="7.72534433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.08002076" y3="-0.2591701" z3="9.00274604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24258755" y3="0.99782901" z3="7.25685686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.88824512" y3="1.40886566" z3="6.29792817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35828629" y3="1.57610024" z3="7.6262628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0954,1.3583,3.2921;-3.9275,1.3865,2.5628;-2.4288,2.2132,3.0738;-3.5355,1.5148,4.2933;-2.3351,.0352,3.2003;-1.4944,.0424,3.915;-1.8815,-.056,2.1932;-3.2001,-1.2068,3.4502;-2.5608,-2.1062,3.3602;-3.9405,-1.2733,2.6265;-3.9716,-1.2766,4.7789;-4.6513,-2.1448,4.7285;-4.5984,-.3729,4.8996;-3.1509,-1.4853,6.0623;-1.4531,-.5609,7.7038;-1.7542,-1.4757,8.2459;-1.5711,.281,8.4239;.0465,-.6392,7.3515;.6417,-.7202,8.2842;.356,.3147,6.8808;.4225,-1.7839,6.4048;1.5154,-1.7466,6.212;-.0792,-1.6142,5.4348;.0428,-3.1819,6.9045;.3692,-3.924,6.1508;-1.0592,-3.2541,6.9597;.6607,-3.5399,8.2562;.2447,-2.9146,9.0656;.4631,-4.594,8.5224;1.7588,-3.3922,8.2517;-3.3073,-2.5712,6.6718;-2.3767,-.4056,6.5299;-2.1755,.4306,5.8509;-5.7889,1.8938,9.732;-5.0538,1.704,10.536;-6.7034,2.3039,10.1985;-5.3706,2.677,9.0753;-6.0804,.6189,8.9391;-6.527,-.1376,9.6104;-6.8312,.8384,8.1608;-4.8426,.02,8.2547;-5.1201,-.9081,7.7253;-4.08,-.2592,9.0027;-4.2426,.9978,7.2569;-4.8882,1.4089,6.2979;-3.3583,1.5761,7.6263;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724757410068</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">0.007398003558 0.001055471366 0.028649454841 0.008512684222</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">-0.003044881 -0.000260440 0.000169356 0.000192397 0.000333485 0.000435823 0.000702836 0.000930791 0.001260038 0.001354979 0.002117084 0.002768902 0.002994590 0.004661030 0.005027107 0.005281310 0.005455406 0.006904288 0.007361609 0.009036621 0.009509089 0.010389450 0.010652434 0.013048604 0.018244443 0.019587279 0.023234321 0.024257636 0.028775051 0.032131171 0.033300097 0.034122618 0.034419213 0.037433966 0.042030983 0.043041113 0.045931661 0.047625239 0.049440417 0.049931216 0.050786542 0.051292916 0.052278446 0.053076589 0.053572995 0.056059261 0.056989096 0.058354214 0.058884027 0.061887112 0.062024628 0.073209038 0.073598232 0.075556820 0.076981851 0.078061042 0.078393042 0.081732620 0.083394887 0.089573031 0.096903989 0.100030515 0.100561614 0.104952604 0.107834043 0.110907176 0.112339710 0.113981906 0.115618766 0.118017435 0.130804588 0.137174141 0.138965574 0.139608630 0.151105859 0.155646717 0.161947114 0.164739452 0.170017941 0.174975706 0.176623503 0.177841979 0.181432420 0.202462689 0.209474365 0.212662286 0.218431478 0.237042433 0.253686650 0.259732014 0.317752505 0.325391602 0.352195912 0.380893674 0.409040526 0.450074708 0.492555251 0.504595818 0.549557736 0.594521519 0.623651574 0.645225759 0.686174153 0.730901950 0.741720352 0.746140660 0.755220887 0.758437056 0.765104420 0.777186561 0.783783194 0.785829837 0.787071280 0.795831337 0.799508034 0.816094604 0.819088862 0.825195262 0.841734090 0.849777448 0.856319085 0.865806080 0.891629370 0.895138419 0.896682204 0.902519697 0.910357822 0.916664917 0.920431784 0.967194966 1.273391825 1.472133541</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09642293" y3="1.35482409" z3="3.2820476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.93007059" y3="1.37864596" z3="2.55444362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43076338" y3="2.20898252" z3="3.05785222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53449963" y3="1.5152109" z3="4.28385661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33559508" y3="0.03182852" z3="3.19449932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49422868" y3="0.04233625" z3="3.90853587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.88280681" y3="-0.06367589" z3="2.18761458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20025975" y3="-1.20898865" z3="3.45057669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5615054" y3="-2.10928543" z3="3.36580528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9405999" y3="-1.2803163" z3="2.62730327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97254227" y3="-1.27006339" z3="4.7791828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65394532" y3="-2.13685988" z3="4.73340529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59518332" y3="-0.36292747" z3="4.89920586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1528528" y3="-1.47446707" z3="6.06160764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.4583734" y3="-0.54781071" z3="7.70519403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76375911" y3="-1.46058135" z3="8.24849943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.56856887" y3="0.29534145" z3="8.42437844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.04032631" y3="-0.6349902" z3="7.3503786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.63564655" y3="-0.71287258" z3="8.28361913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.35230583" y3="0.31612899" z3="6.87521235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.41790843" y3="-1.78326814" z3="6.40828677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.51143929" y3="-1.74505382" z3="6.21980138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07894815" y3="-1.61560475" z3="5.43567579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.0383989" y3="-3.18283436" z3="6.90495431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36868779" y3="-3.92242386" z3="6.15007407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.06373985" y3="-3.2563147" z3="6.95662767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65166178" y3="-3.54625134" z3="8.25711798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23833147" y3="-2.91932095" z3="9.06667211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.4456959" y3="-4.59949773" z3="8.52094735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75085237" y3="-3.40712937" z3="8.25518701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29825488" y3="-2.56096139" z3="6.67002061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.39036893" y3="-0.38148794" z3="6.53721605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.17517475" y3="0.4412238" z3="5.85123628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.79385244" y3="1.88566026" z3="9.73856539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.0536397" y3="1.69922138" z3="10.53883365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.7138807" y3="2.27528866" z3="10.213151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.39064016" y3="2.68280559" z3="9.08886961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.06938563" y3="0.61448004" z3="8.93396082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52113752" y3="-0.14767244" z3="9.59765132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81437736" y3="0.83605671" z3="8.148978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.82431264" y3="0.01923297" z3="8.25844793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09905735" y3="-0.91383935" z3="7.73620945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.06573134" y3="-0.25297647" z3="9.0131646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.21492833" y3="0.98736926" z3="7.25359054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.86931437" y3="1.3985672" z3="6.29259885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35650207" y3="1.58472723" z3="7.63683106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0964,1.3548,3.282;-3.9301,1.3786,2.5544;-2.4308,2.209,3.0579;-3.5345,1.5152,4.2839;-2.3356,.0318,3.1945;-1.4942,.0423,3.9085;-1.8828,-.0637,2.1876;-3.2003,-1.209,3.4506;-2.5615,-2.1093,3.3658;-3.9406,-1.2803,2.6273;-3.9725,-1.2701,4.7792;-4.6539,-2.1369,4.7334;-4.5952,-.3629,4.8992;-3.1529,-1.4745,6.0616;-1.4584,-.5478,7.7052;-1.7638,-1.4606,8.2485;-1.5686,.2953,8.4244;.0403,-.635,7.3504;.6356,-.7129,8.2836;.3523,.3161,6.8752;.4179,-1.7833,6.4083;1.5114,-1.7451,6.2198;-.0789,-1.6156,5.4357;.0384,-3.1828,6.905;.3687,-3.9224,6.1501;-1.0637,-3.2563,6.9566;.6517,-3.5463,8.2571;.2383,-2.9193,9.0667;.4457,-4.5995,8.5209;1.7509,-3.4071,8.2552;-3.2983,-2.561,6.67;-2.3904,-.3815,6.5372;-2.1752,.4412,5.8512;-5.7939,1.8857,9.7386;-5.0536,1.6992,10.5388;-6.7139,2.2753,10.2132;-5.3906,2.6828,9.0889;-6.0694,.6145,8.934;-6.5211,-.1477,9.5977;-6.8144,.8361,8.149;-4.8243,.0192,8.2584;-5.0991,-.9138,7.7362;-4.0657,-.253,9.0132;-4.2149,.9874,7.2536;-4.8693,1.3986,6.2926;-3.3565,1.5847,7.6368;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725143425125</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">0.005703547886 0.000859356557 0.026990049126 0.008512372943</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">-0.003618638 0.000051247 0.000167770 0.000209498 0.000322199 0.000506072 0.000668770 0.000971116 0.001261242 0.001353775 0.002261471 0.002806349 0.003295692 0.004777360 0.005024124 0.005362625 0.005559801 0.006952928 0.007554418 0.009038875 0.009548211 0.010391368 0.010845301 0.013073210 0.018267701 0.019626416 0.023234959 0.024273353 0.028775074 0.032131743 0.033317559 0.034129720 0.034437821 0.037700784 0.042103657 0.043044480 0.045930788 0.047637941 0.049441726 0.049931178 0.050790160 0.051293409 0.052278796 0.053079867 0.053582293 0.056060193 0.056989304 0.058355124 0.058884028 0.061886563 0.062024359 0.073209332 0.073607995 0.075557709 0.076982910 0.078068825 0.078401674 0.081734088 0.083411305 0.089653656 0.096903967 0.100030465 0.100565398 0.104969187 0.107853488 0.110908142 0.112343774 0.113982499 0.115618985 0.118027125 0.130804616 0.137178920 0.138967322 0.139608430 0.151105838 0.155749828 0.161974180 0.164740780 0.170018009 0.175003212 0.176648342 0.177882160 0.181447770 0.202463452 0.209524153 0.212678751 0.218664727 0.237044310 0.253684049 0.259805519 0.317760108 0.325394307 0.352212445 0.380900696 0.409059545 0.450089812 0.492564219 0.504658877 0.549561599 0.594521705 0.624002192 0.645226280 0.686199695 0.731819406 0.741736146 0.746142215 0.755222656 0.758437849 0.765104651 0.777268561 0.783784689 0.785831045 0.787074031 0.795836481 0.799519011 0.816189994 0.819093180 0.825242480 0.841812281 0.849833292 0.856376586 0.865925029 0.891634494 0.895186793 0.896699739 0.902575626 0.910369964 0.916666958 0.920435937 0.968319265 1.275742791 1.472146234</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.096705" y3="1.35226349" z3="3.27419609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.93304565" y3="1.37518923" z3="2.54971551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43159317" y3="2.20586724" z3="3.04643441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53103172" y3="1.51506971" z3="4.27696799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33662903" y3="0.02886169" z3="3.18730771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49365604" y3="0.04063015" z3="3.89925873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.88680786" y3="-0.06844253" z3="2.17927925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2005432" y3="-1.2113629" z3="3.44858753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56104568" y3="-2.1113544" z3="3.36692891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94143644" y3="-1.28631813" z3="2.62612722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97078019" y3="-1.26817506" z3="4.77839649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6521951" y3="-2.13515278" z3="4.73632553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59484758" y3="-0.36152674" z3="4.89423433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14838531" y3="-1.47013981" z3="6.06086023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.44914719" y3="-0.54608746" z3="7.69845278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75923777" y3="-1.45566215" z3="8.24434108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.56106036" y3="0.3007637" z3="8.41331677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.05117674" y3="-0.63774356" z3="7.35166753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.64209356" y3="-0.71561987" z3="8.28792884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.36764711" y3="0.31191857" z3="6.8760462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.42983286" y3="-1.787648" z3="6.41194229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.52472137" y3="-1.75321446" z3="6.22970096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06151932" y3="-1.61769872" z3="5.43689115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.04236014" y3="-3.18623328" z3="6.90499699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37331847" y3="-3.92567095" z3="6.15018099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.06028423" y3="-3.25587615" z3="6.95210857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64863047" y3="-3.55495776" z3="8.25879776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23575305" y3="-2.92698879" z3="9.06775134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.43597406" y3="-4.60745546" z3="8.52012235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74853529" y3="-3.42196693" z3="8.2611079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30220649" y3="-2.5535974" z3="6.67543701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.37272216" y3="-0.38684204" z3="6.52420111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.17053245" y3="0.44485702" z3="5.84529254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.8087769" y3="1.88155523" z3="9.75320599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.06216324" y3="1.69673744" z3="10.54768184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.73008151" y3="2.25763692" z3="10.23578213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.41763021" y3="2.68836668" z3="9.10806014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.0754464" y3="0.61355391" z3="8.94071118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51891459" y3="-0.15715032" z3="9.60071226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.8250632" y3="0.8339387" z3="8.15846347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.82635804" y3="0.03371126" z3="8.2590725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09028118" y3="-0.90109143" z3="7.7343752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.061599" y3="-0.23210362" z3="9.00948869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23439892" y3="1.01136046" z3="7.25642642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.8889657" y3="1.41691362" z3="6.29779932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35892111" y3="1.5973419" z3="7.62120499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0967,1.3523,3.2742;-3.933,1.3752,2.5497;-2.4316,2.2059,3.0464;-3.531,1.5151,4.277;-2.3366,.0289,3.1873;-1.4937,.0406,3.8993;-1.8868,-.0684,2.1793;-3.2005,-1.2114,3.4486;-2.561,-2.1114,3.3669;-3.9414,-1.2863,2.6261;-3.9708,-1.2682,4.7784;-4.6522,-2.1352,4.7363;-4.5948,-.3615,4.8942;-3.1484,-1.4701,6.0609;-1.4491,-.5461,7.6985;-1.7592,-1.4557,8.2443;-1.5611,.3008,8.4133;.0512,-.6377,7.3517;.6421,-.7156,8.2879;.3676,.3119,6.876;.4298,-1.7876,6.4119;1.5247,-1.7532,6.2297;-.0615,-1.6177,5.4369;.0424,-3.1862,6.905;.3733,-3.9257,6.1502;-1.0603,-3.2559,6.9521;.6486,-3.555,8.2588;.2358,-2.927,9.0678;.436,-4.6075,8.5201;1.7485,-3.422,8.2611;-3.3022,-2.5536,6.6754;-2.3727,-.3868,6.5242;-2.1705,.4449,5.8453;-5.8088,1.8816,9.7532;-5.0622,1.6967,10.5477;-6.7301,2.2576,10.2358;-5.4176,2.6884,9.1081;-6.0754,.6136,8.9407;-6.5189,-.1572,9.6007;-6.8251,.8339,8.1585;-4.8264,.0337,8.2591;-5.0903,-.9011,7.7344;-4.0616,-.2321,9.0095;-4.2344,1.0114,7.2564;-4.889,1.4169,6.2978;-3.3589,1.5973,7.6212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724955989888</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">0.003517889967 0.000527930608 0.025504529863 0.008512469429</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">-0.002159589 -0.000079261 0.000166044 0.000199033 0.000322039 0.000464369 0.000670593 0.000977730 0.001266611 0.001353931 0.002233200 0.002801645 0.003215850 0.004774025 0.005021531 0.005343697 0.005545736 0.006954646 0.007553834 0.009035219 0.009540296 0.010391113 0.010843830 0.013083139 0.018269690 0.019626138 0.023235968 0.024272351 0.028775594 0.032132357 0.033322595 0.034131508 0.034437735 0.037683390 0.042101797 0.043044919 0.045931078 0.047639709 0.049442161 0.049931186 0.050790516 0.051293828 0.052278462 0.053079426 0.053582761 0.056059297 0.056988420 0.058355074 0.058883504 0.061888749 0.062024055 0.073210605 0.073607971 0.075557879 0.076982660 0.078068533 0.078400482 0.081735531 0.083408461 0.089651385 0.096905617 0.100031463 0.100564944 0.104967635 0.107851018 0.110907920 0.112343979 0.113982941 0.115619127 0.118025813 0.130804598 0.137181852 0.138966705 0.139606828 0.151105739 0.155739364 0.161971804 0.164740946 0.170017876 0.175000187 0.176648647 0.177880420 0.181446537 0.202468515 0.209520484 0.212676134 0.218645137 0.237051428 0.253691217 0.259792311 0.317776197 0.325394305 0.352213872 0.380908731 0.409060405 0.450089177 0.492583411 0.504665760 0.549561364 0.594521849 0.623995809 0.645226484 0.686198463 0.731805470 0.741737004 0.746141950 0.755222721 0.758438597 0.765105228 0.777266039 0.783784683 0.785872798 0.787075923 0.795836528 0.799519733 0.816188728 0.819094595 0.825242751 0.841810297 0.849848076 0.856396363 0.865923908 0.891634851 0.895187132 0.896701186 0.902574140 0.910368703 0.916674426 0.920436858 0.968361943 1.275868186 1.472150696</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09907086" y3="1.35036424" z3="3.2703361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.93830245" y3="1.37322366" z3="2.54919367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43498716" y3="2.20407094" z3="3.04003667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52946736" y3="1.51396108" z3="4.27448091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33904455" y3="0.02701161" z3="3.18157143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49341727" y3="0.0396097" z3="3.89026861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89358568" y3="-0.07068532" z3="2.17158109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20114667" y3="-1.21344234" z3="3.44782763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56024867" y3="-2.11259357" z3="3.36785537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94328226" y3="-1.2917521" z3="2.62658685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96847748" y3="-1.26783979" z3="4.77931795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.64913593" y3="-2.13558418" z3="4.74075805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5955598" y3="-0.36285205" z3="4.89088281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14412391" y3="-1.46688261" z3="6.062601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.43636863" y3="-0.5451718" z3="7.69157189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75158267" y3="-1.45174921" z3="8.23966306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.55036946" y3="0.30516695" z3="8.40271092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.06535278" y3="-0.64116558" z3="7.35268729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.65182143" y3="-0.72010359" z3="8.29145027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.38623731" y3="0.30708946" z3="6.87751194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.44345065" y3="-1.7925277" z3="6.4146501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.53938473" y3="-1.7630441" z3="6.23816682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.04259364" y3="-1.61979134" z3="5.43750635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.04669747" y3="-3.18958552" z3="6.90470624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37687775" y3="-3.92975869" z3="6.15028029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.05657654" y3="-3.25409074" z3="6.94796383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64655819" y3="-3.56308694" z3="8.26013807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23427404" y3="-2.93383826" z3="9.06841538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.42766913" y3="-4.6148024" z3="8.51954692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74716315" y3="-3.43579967" z3="8.26619212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.31215954" y3="-2.54571501" z3="6.6871208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.35088394" y3="-0.39396259" z3="6.51065723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.16358879" y3="0.44802409" z3="5.83805513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.82346217" y3="1.87773009" z3="9.76566941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.07130805" y3="1.69315644" z3="10.55507527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.74555424" y3="2.24175993" z3="10.25557755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.44248063" y3="2.69379431" z3="9.12576441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.0833345" y3="0.61365224" z3="8.94460267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.52140279" y3="-0.16373335" z3="9.59831497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83314474" y3="0.83436528" z3="8.1642636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.83136058" y3="0.04727882" z3="8.25774452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08550835" y3="-0.8885816" z3="7.72992778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.05996158" y3="-0.21338167" z3="9.0032214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.25585176" y3="1.03686499" z3="7.25871469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.90780705" y3="1.43538522" z3="6.29997001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36430572" y3="1.60946889" z3="7.60674917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0991,1.3504,3.2703;-3.9383,1.3732,2.5492;-2.435,2.2041,3.04;-3.5295,1.514,4.2745;-2.339,.027,3.1816;-1.4934,.0396,3.8903;-1.8936,-.0707,2.1716;-3.2011,-1.2134,3.4478;-2.5602,-2.1126,3.3679;-3.9433,-1.2918,2.6266;-3.9685,-1.2678,4.7793;-4.6491,-2.1356,4.7408;-4.5956,-.3629,4.8909;-3.1441,-1.4669,6.0626;-1.4364,-.5452,7.6916;-1.7516,-1.4517,8.2397;-1.5504,.3052,8.4027;.0654,-.6412,7.3527;.6518,-.7201,8.2915;.3862,.3071,6.8775;.4435,-1.7925,6.4147;1.5394,-1.763,6.2382;-.0426,-1.6198,5.4375;.0467,-3.1896,6.9047;.3769,-3.9298,6.1503;-1.0566,-3.2541,6.948;.6466,-3.5631,8.2601;.2343,-2.9338,9.0684;.4277,-4.6148,8.5195;1.7472,-3.4358,8.2662;-3.3122,-2.5457,6.6871;-2.3509,-.394,6.5107;-2.1636,.448,5.8381;-5.8235,1.8777,9.7657;-5.0713,1.6932,10.5551;-6.7456,2.2418,10.2556;-5.4425,2.6938,9.1258;-6.0833,.6137,8.9446;-6.5214,-.1637,9.5983;-6.8331,.8344,8.1643;-4.8314,.0473,8.2577;-5.0855,-.8886,7.7299;-4.06,-.2134,9.0032;-4.2559,1.0369,7.2587;-4.9078,1.4354,6.3;-3.3643,1.6095,7.6067;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724748855761</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">0.002742388174 0.000424172022 0.032107771054 0.008512610943</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">-0.001031082 -0.000424645 0.000164084 0.000193115 0.000320569 0.000469174 0.000674021 0.000965466 0.001278740 0.001354703 0.002217697 0.002799217 0.003175172 0.004747306 0.005026889 0.005325598 0.005525881 0.006983789 0.007540285 0.009053727 0.009534881 0.010395601 0.010863287 0.013101681 0.018283390 0.019661569 0.023235936 0.024279953 0.028779921 0.032137931 0.033331679 0.034137204 0.034439167 0.037743309 0.042102105 0.043047134 0.045930997 0.047643854 0.049449130 0.049931399 0.050792190 0.051293810 0.052278508 0.053079356 0.053585577 0.056059157 0.056991278 0.058356026 0.058882519 0.061904922 0.062023771 0.073214835 0.073609471 0.075561100 0.076983098 0.078084275 0.078402986 0.081744851 0.083407548 0.089749510 0.096911884 0.100033731 0.100567584 0.104985330 0.107850445 0.110909840 0.112349629 0.113984677 0.115619021 0.118025864 0.130804705 0.137181438 0.138967526 0.139606969 0.151105581 0.155740559 0.161975874 0.164741115 0.170018710 0.175005337 0.176653592 0.177897982 0.181448167 0.202469300 0.209518927 0.212674941 0.218642382 0.237121151 0.253703010 0.259787418 0.317823544 0.325393904 0.352227004 0.380929628 0.409068415 0.450102449 0.492587477 0.504665416 0.549571355 0.594524650 0.624038094 0.645230497 0.686212843 0.731800112 0.741736604 0.746141723 0.755223360 0.758439312 0.765105121 0.777279097 0.783784714 0.785901821 0.787075911 0.795836465 0.799519861 0.816190757 0.819095154 0.825246889 0.841835947 0.849846540 0.856396572 0.865938472 0.891638842 0.895199000 0.896700907 0.902582175 0.910371521 0.916679774 0.920439376 0.968418320 1.275960277 1.472643387</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09942128" y3="1.34726369" z3="3.25897449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.9415859" y3="1.36715069" z3="2.54118971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43616315" y3="2.20000712" z3="3.0227205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52569779" y3="1.51528474" z3="4.26397607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34017491" y3="0.02331964" z3="3.17342667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49323171" y3="0.03818944" z3="3.88040902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89713949" y3="-0.0782931" z3="2.16282497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20243472" y3="-1.21545448" z3="3.44659942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56178222" y3="-2.11518902" z3="3.37148038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94522886" y3="-1.29818315" z3="2.62637968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96757388" y3="-1.26191712" z3="4.77966016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6493899" y3="-2.12898637" z3="4.74663022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59375143" y3="-0.3561746" z3="4.88785285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.138398" y3="-1.45878215" z3="6.06047903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.42866199" y3="-0.54034801" z3="7.68655197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74843996" y3="-1.44383377" z3="8.23704935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.54146524" y3="0.31305753" z3="8.39421859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.0741811" y3="-0.6431217" z3="7.35378047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.65602941" y3="-0.72406678" z3="8.29541917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4016516" y3="0.3034737" z3="6.87947236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.45194305" y3="-1.79639488" z3="6.41789011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.54900685" y3="-1.77190487" z3="6.24726584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.02826288" y3="-1.62116035" z3="5.4383012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.04606306" y3="-3.19182237" z3="6.90498025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37439552" y3="-3.93268049" z3="6.15033898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.05772044" y3="-3.249944" z3="6.94498033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63940609" y3="-3.57138962" z3="8.26153521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22958745" y3="-2.9400075" z3="9.06945001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.41142354" y3="-4.62177581" z3="8.5188698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74103529" y3="-3.45291531" z3="8.27099932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3041671" y3="-2.5366051" z3="6.68462171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34020578" y3="-0.39112504" z3="6.50314695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.15788838" y3="0.45393069" z3="5.8334695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.84034239" y3="1.87148256" z3="9.77724845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.08153515" y3="1.69311651" z3="10.56163338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.76545766" y3="2.21837123" z3="10.27393256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.4745884" y3="2.6970732" z3="9.14073328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.08537595" y3="0.60855811" z3="8.95019454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.51342831" y3="-0.17825187" z3="9.60075934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83964082" y3="0.82391558" z3="8.1712825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.82600899" y3="0.05996325" z3="8.26166981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.06711158" y3="-0.88009184" z3="7.73441324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.05057791" y3="-0.19045695" z3="9.00645702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.26318796" y3="1.05453679" z3="7.26134094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.91948099" y3="1.44925835" z3="6.30563065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36317063" y3="1.62337964" z3="7.59764825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0994,1.3473,3.259;-3.9416,1.3672,2.5412;-2.4362,2.2,3.0227;-3.5257,1.5153,4.264;-2.3402,.0233,3.1734;-1.4932,.0382,3.8804;-1.8971,-.0783,2.1628;-3.2024,-1.2155,3.4466;-2.5618,-2.1152,3.3715;-3.9452,-1.2982,2.6264;-3.9676,-1.2619,4.7797;-4.6494,-2.129,4.7466;-4.5938,-.3562,4.8879;-3.1384,-1.4588,6.0605;-1.4287,-.5403,7.6866;-1.7484,-1.4438,8.237;-1.5415,.3131,8.3942;.0742,-.6431,7.3538;.656,-.7241,8.2954;.4017,.3035,6.8795;.4519,-1.7964,6.4179;1.549,-1.7719,6.2473;-.0283,-1.6212,5.4383;.0461,-3.1918,6.905;.3744,-3.9327,6.1503;-1.0577,-3.2499,6.945;.6394,-3.5714,8.2615;.2296,-2.94,9.0695;.4114,-4.6218,8.5189;1.741,-3.4529,8.271;-3.3042,-2.5366,6.6846;-2.3402,-.3911,6.5031;-2.1579,.4539,5.8335;-5.8403,1.8715,9.7772;-5.0815,1.6931,10.5616;-6.7655,2.2184,10.2739;-5.4746,2.6971,9.1407;-6.0854,.6086,8.9502;-6.5134,-.1783,9.6008;-6.8396,.8239,8.1713;-4.826,.06,8.2617;-5.0671,-.8801,7.7344;-4.0506,-.1905,9.0065;-4.2632,1.0545,7.2613;-4.9195,1.4493,6.3056;-3.3632,1.6234,7.5976;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724715555577</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">0.003111473683 0.000538241139 0.028237044055 0.008512378509</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">-0.001559816 -0.000096396 0.000164480 0.000204634 0.000321257 0.000469046 0.000673959 0.001037274 0.001290986 0.001375596 0.002205689 0.002799865 0.003176158 0.004847737 0.005029257 0.005355057 0.005560136 0.007120819 0.007532987 0.009084949 0.009528678 0.010436177 0.011069566 0.013166513 0.018338292 0.019669306 0.023239848 0.024293726 0.028781785 0.032139155 0.033341822 0.034146355 0.034441924 0.037733977 0.042108163 0.043059735 0.045931835 0.047654429 0.049467176 0.049932202 0.050794359 0.051293922 0.052280215 0.053078398 0.053584318 0.056059342 0.056992793 0.058357329 0.058882540 0.061919527 0.062024098 0.073226672 0.073609412 0.075560124 0.076982886 0.078088571 0.078402806 0.081760625 0.083412579 0.089766024 0.096917363 0.100033914 0.100583390 0.104985550 0.107857369 0.110909720 0.112358303 0.113985084 0.115619048 0.118028440 0.130804700 0.137181997 0.138967303 0.139609606 0.151105723 0.155799271 0.161975561 0.164743779 0.170024807 0.175004753 0.176654011 0.177896848 0.181450280 0.202497962 0.209548662 0.212674022 0.218696506 0.237116005 0.253750862 0.259782895 0.317937618 0.325395429 0.352259038 0.380929750 0.409081465 0.450128557 0.492597781 0.504664345 0.549595324 0.594526453 0.624092082 0.645236161 0.686227979 0.731860994 0.741738703 0.746141931 0.755225211 0.758439910 0.765105159 0.777294550 0.783786882 0.785996313 0.787076305 0.795836257 0.799522228 0.816205512 0.819095226 0.825262288 0.841850785 0.849848221 0.856396109 0.865982844 0.891645802 0.895208416 0.896706145 0.902606840 0.910372304 0.916679812 0.920447148 0.968712783 1.275974178 1.473213678</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10055125" y3="1.34482858" z3="3.24783727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94561673" y3="1.36139894" z3="2.5333737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43868462" y3="2.19692901" z3="3.0055821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52279067" y3="1.5166114" z3="4.25381185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34116065" y3="0.02080137" z3="3.16541784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49226917" y3="0.03866337" z3="3.87004092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90128018" y3="-0.0847766" z3="2.1537624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20254137" y3="-1.21680642" z3="3.44640618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5619722" y3="-2.1167377" z3="3.37362696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94738378" y3="-1.30324955" z3="2.62832335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96436287" y3="-1.25749088" z3="4.7812809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.64898794" y3="-2.1223691" z3="4.75259108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58863327" y3="-0.34981586" z3="4.88798326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13616379" y3="-1.45181544" z3="6.0633559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.41892179" y3="-0.53335206" z3="7.68230121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74469063" y3="-1.43319838" z3="8.2354123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.53019344" y3="0.32338384" z3="8.38630994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.08424225" y3="-0.643983" z3="7.35442145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.66233401" y3="-0.72732586" z3="8.2980011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.41783794" y3="0.30061497" z3="6.88053842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.45914114" y3="-1.79946929" z3="6.42016818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.55730643" y3="-1.78158807" z3="6.25517214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01513733" y3="-1.62083577" z3="5.43822434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.04242603" y3="-3.19283796" z3="6.90437081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3682444" y3="-3.93470824" z3="6.14962658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.06182774" y3="-3.24462357" z3="6.94191721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.63009428" y3="-3.57834494" z3="8.26180675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22343271" y3="-2.94484279" z3="9.069636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.39382193" y3="-4.62725929" z3="8.5173902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73253091" y3="-3.46819309" z3="8.27358027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.31858222" y3="-2.52364021" z3="6.70149418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32603853" y3="-0.38665817" z3="6.49555881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.14837028" y3="0.46007426" z3="5.8267611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.85638262" y3="1.86314089" z3="9.78671104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.09518012" y3="1.69100309" z3="10.56987207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78594571" y3="2.19356551" z3="10.28602031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.50282544" y3="2.69834746" z3="9.15573927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.08412681" y3="0.60152613" z3="8.95203858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.5067745" y3="-0.1916349" z3="9.59647331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.83598731" y3="0.81195694" z3="8.1709706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.81745185" y3="0.06847199" z3="8.26620573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.04543337" y3="-0.87607285" z3="7.74148973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.03932176" y3="-0.17008906" z3="9.01196531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2665791" y3="1.0677902" z3="7.2638105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.92821133" y3="1.45751861" z3="6.31026118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36500047" y3="1.6355487" z3="7.59024592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1006,1.3448,3.2478;-3.9456,1.3614,2.5334;-2.4387,2.1969,3.0056;-3.5228,1.5166,4.2538;-2.3412,.0208,3.1654;-1.4923,.0387,3.87;-1.9013,-.0848,2.1538;-3.2025,-1.2168,3.4464;-2.562,-2.1167,3.3736;-3.9474,-1.3032,2.6283;-3.9644,-1.2575,4.7813;-4.649,-2.1224,4.7526;-4.5886,-.3498,4.888;-3.1362,-1.4518,6.0634;-1.4189,-.5334,7.6823;-1.7447,-1.4332,8.2354;-1.5302,.3234,8.3863;.0842,-.644,7.3544;.6623,-.7273,8.298;.4178,.3006,6.8805;.4591,-1.7995,6.4202;1.5573,-1.7816,6.2552;-.0151,-1.6208,5.4382;.0424,-3.1928,6.9044;.3682,-3.9347,6.1496;-1.0618,-3.2446,6.9419;.6301,-3.5783,8.2618;.2234,-2.9448,9.0696;.3938,-4.6273,8.5174;1.7325,-3.4682,8.2736;-3.3186,-2.5236,6.7015;-2.326,-.3867,6.4956;-2.1484,.4601,5.8268;-5.8564,1.8631,9.7867;-5.0952,1.691,10.5699;-6.7859,2.1936,10.286;-5.5028,2.6983,9.1557;-6.0841,.6015,8.952;-6.5068,-.1916,9.5965;-6.836,.812,8.171;-4.8175,.0685,8.2662;-5.0454,-.8761,7.7415;-4.0393,-.1701,9.012;-4.2666,1.0678,7.2638;-4.9282,1.4575,6.3103;-3.365,1.6355,7.5902;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.724710686556</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">0.005276666479 0.000756320207 0.027757299129 0.008512448324</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">-0.001401166 -0.000875523 0.000165534 0.000204435 0.000325461 0.000487656 0.000673978 0.001004422 0.001292131 0.001373630 0.002202055 0.002805068 0.003188915 0.004858606 0.005041515 0.005351729 0.005556712 0.007242102 0.007549883 0.009177936 0.009532402 0.010457095 0.011585481 0.013398705 0.018433960 0.019669904 0.023260786 0.024333375 0.028788643 0.032143009 0.033349354 0.034162915 0.034445706 0.037730892 0.042116526 0.043096636 0.045931749 0.047681083 0.049524127 0.049934740 0.050798283 0.051293841 0.052286018 0.053078930 0.053584589 0.056057931 0.056995934 0.058360686 0.058888656 0.061942542 0.062027543 0.073243923 0.073610820 0.075568458 0.076982536 0.078093620 0.078402434 0.081761413 0.083418825 0.089808091 0.096927407 0.100033933 0.100638068 0.104987386 0.107877156 0.110910141 0.112371569 0.113986518 0.115618864 0.118035605 0.130805232 0.137181680 0.138969638 0.139608413 0.151110235 0.155914836 0.161974924 0.164750335 0.170037663 0.175005922 0.176658254 0.177898103 0.181456300 0.202566491 0.209615311 0.212674438 0.218899846 0.237131646 0.253744273 0.259775484 0.318175889 0.325394961 0.352312035 0.380938971 0.409092187 0.450175002 0.492602103 0.504666203 0.549633779 0.594528274 0.624160119 0.645241036 0.686283263 0.731976514 0.741744946 0.746143846 0.755224950 0.758441522 0.765105857 0.777317227 0.783789965 0.786070469 0.787076300 0.795836418 0.799532508 0.816212515 0.819100884 0.825299105 0.841888655 0.849867275 0.856401107 0.866054727 0.891658271 0.895226125 0.896712213 0.902653031 0.910376236 0.916679634 0.920454001 0.969468932 1.275972727 1.474505989</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10092713" y3="1.34366091" z3="3.2454343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94491448" y3="1.35640227" z3="2.52954542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43975873" y3="2.19568239" z3="3.00074142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52482845" y3="1.51782075" z3="4.25055844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34002607" y3="0.02017305" z3="3.16775308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49252787" y3="0.0403708" z3="3.87421501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89731694" y3="-0.08771837" z3="2.15757696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2019416" y3="-1.21704152" z3="3.44879819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56188158" y3="-2.11768373" z3="3.3787167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94520847" y3="-1.30450414" z3="2.62955961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96668341" y3="-1.25434914" z3="4.78227101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65268966" y3="-2.11827666" z3="4.75344841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58698161" y3="-0.34432599" z3="4.8900637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13796246" y3="-1.44824518" z3="6.06238899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.43157308" y3="-0.52675389" z3="7.68894091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75472581" y3="-1.42736301" z3="8.24200249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.53794703" y3="0.32878881" z3="8.39472273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.06990655" y3="-0.63812658" z3="7.35384869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.65077289" y3="-0.72079538" z3="8.29582518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.40209295" y3="0.30646431" z3="6.87877566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.44510016" y3="-1.79378865" z3="6.41966648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.54299494" y3="-1.77285213" z3="6.25289603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.030272" y3="-1.61725428" z3="5.4376764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.03363877" y3="-3.18838744" z3="6.9048084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35922289" y3="-3.92905893" z3="6.14873565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.07029609" y3="-3.24230886" z3="6.94481914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.62486268" y3="-3.57409177" z3="8.2605121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2205517" y3="-2.94065733" z3="9.06960904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.38808059" y3="-4.62304335" z3="8.51616941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7275223" y3="-3.46515873" z3="8.26979532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30102603" y3="-2.52498074" z3="6.68895611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34753371" y3="-0.37399298" z3="6.50905708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.15797998" y3="0.46524027" z3="5.83309683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.84597759" y3="1.85983507" z3="9.7796646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.08751564" y3="1.68649725" z3="10.56544219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.77748896" y3="2.18978585" z3="10.27671443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.49002652" y3="2.69542187" z3="9.15022931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.07194119" y3="0.59886182" z3="8.94358717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.50555646" y3="-0.19119929" z3="9.5850043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.81459694" y3="0.81267266" z3="8.15448292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.80329861" y3="0.05620931" z3="8.26993396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.03491947" y3="-0.89018194" z3="7.74992023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.0326629" y3="-0.18249025" z3="9.0236846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2388218" y3="1.04461226" z3="7.26299553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.90114846" y3="1.43883078" z3="6.3091477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34975846" y3="1.62775605" z3="7.60609638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1009,1.3437,3.2454;-3.9449,1.3564,2.5295;-2.4398,2.1957,3.0007;-3.5248,1.5178,4.2506;-2.34,.0202,3.1678;-1.4925,.0404,3.8742;-1.8973,-.0877,2.1576;-3.2019,-1.217,3.4488;-2.5619,-2.1177,3.3787;-3.9452,-1.3045,2.6296;-3.9667,-1.2543,4.7823;-4.6527,-2.1183,4.7534;-4.587,-.3443,4.8901;-3.138,-1.4482,6.0624;-1.4316,-.5268,7.6889;-1.7547,-1.4274,8.242;-1.5379,.3288,8.3947;.0699,-.6381,7.3538;.6508,-.7208,8.2958;.4021,.3065,6.8788;.4451,-1.7938,6.4197;1.543,-1.7729,6.2529;-.0303,-1.6173,5.4377;.0336,-3.1884,6.9048;.3592,-3.9291,6.1487;-1.0703,-3.2423,6.9448;.6249,-3.5741,8.2605;.2206,-2.9407,9.0696;.3881,-4.623,8.5162;1.7275,-3.4652,8.2698;-3.301,-2.525,6.689;-2.3475,-.374,6.5091;-2.158,.4652,5.8331;-5.846,1.8598,9.7797;-5.0875,1.6865,10.5654;-6.7775,2.1898,10.2767;-5.49,2.6954,9.1502;-6.0719,.5989,8.9436;-6.5056,-.1912,9.585;-6.8146,.8127,8.1545;-4.8033,.0562,8.2699;-5.0349,-.8902,7.7499;-4.0327,-.1825,9.0237;-4.2388,1.0446,7.263;-4.9011,1.4388,6.3091;-3.3498,1.6278,7.6061;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725009535343</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">0.002110304588 0.000453752189 0.033071012011 0.008512506795</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">-0.002581034 0.000143017 0.000179701 0.000318763 0.000417560 0.000626986 0.000716133 0.001073299 0.001297280 0.001372014 0.002202801 0.002808804 0.003287849 0.004982077 0.005052800 0.005439552 0.005592892 0.007302244 0.007549942 0.009194378 0.009577686 0.010466111 0.011745371 0.013441584 0.018511078 0.019669381 0.023265504 0.024327572 0.028786901 0.032143074 0.033367360 0.034174555 0.034448103 0.037728999 0.042137114 0.043107635 0.045940665 0.047690699 0.049536489 0.049937536 0.050804532 0.051294780 0.052289581 0.053079299 0.053586975 0.056061174 0.056997987 0.058360776 0.058889753 0.061964221 0.062028334 0.073243303 0.073614916 0.075567526 0.076982738 0.078106660 0.078402872 0.081765022 0.083418755 0.089853427 0.096932445 0.100034086 0.100653411 0.104997991 0.107883710 0.110910787 0.112373834 0.113986642 0.115619048 0.118040054 0.130805154 0.137181490 0.138970821 0.139615741 0.151110390 0.155921344 0.161975492 0.164760674 0.170057455 0.175006045 0.176684780 0.177901197 0.181459688 0.202591551 0.209655462 0.212676616 0.218909249 0.237134777 0.253768865 0.259784832 0.318221486 0.325402201 0.352334862 0.380938717 0.409102532 0.450191199 0.492640782 0.504783754 0.549646608 0.594531707 0.624209093 0.645247428 0.686304682 0.732161798 0.741752696 0.746147071 0.755248554 0.758441638 0.765109834 0.777375036 0.783799150 0.786079393 0.787077619 0.795837462 0.799539377 0.816374627 0.819101074 0.825316151 0.841913418 0.849881899 0.856406332 0.866103094 0.891659106 0.895271988 0.896722197 0.902690563 0.910421188 0.916681737 0.920462774 0.970073045 1.276266074 1.474705633</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10062877" y3="1.34101786" z3="3.23334014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94596291" y3="1.34806151" z3="2.51894859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44039603" y3="2.19155613" z3="2.98123725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52259143" y3="1.52190983" z3="4.23815244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33959533" y3="0.01711133" z3="3.16347512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49303867" y3="0.04090969" z3="3.87094848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.895634" y3="-0.09643628" z3="2.15454874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20279401" y3="-1.21772124" z3="3.45015257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56423578" y3="-2.1197786" z3="3.38521857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94614181" y3="-1.30844213" z3="2.63145364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96665133" y3="-1.24596496" z3="4.78414569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65651318" y3="-2.10696498" z3="4.76002345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58214703" y3="-0.33260867" z3="4.89043046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13525087" y3="-1.43925798" z3="6.06177742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.43227258" y3="-0.51588299" z3="7.69084849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75845568" y3="-1.41355099" z3="8.24696042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.5343935" y3="0.34209371" z3="8.39418193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.06805403" y3="-0.63432625" z3="7.3539989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.64932922" y3="-0.71809573" z3="8.29542382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.40308653" y3="0.30841656" z3="6.8775967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.43801077" y3="-1.7922735" z3="6.42047686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.53551823" y3="-1.77509893" z3="6.25310023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0368841" y3="-1.61447844" z3="5.43883716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.0215051" y3="-3.18541435" z3="6.90522974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34416703" y3="-3.92671104" z3="6.14852021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.08262158" y3="-3.23488712" z3="6.94503752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.61071217" y3="-3.57501106" z3="8.26062598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21131808" y3="-2.93866127" z3="9.06996204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.36600641" y3="-4.62210898" z3="8.51633307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7141755" y3="-3.47457176" z3="8.26955345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29180591" y3="-2.5176763" z3="6.68533073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34983116" y3="-0.3612908" z3="6.51228201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.15700177" y3="0.4751409" z3="5.8337125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.85195474" y3="1.84904956" z3="9.77897404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.09566529" y3="1.68266996" z3="10.56836341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.78842889" y3="2.16936347" z3="10.27133264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5011023" y3="2.68769258" z3="9.15232259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.06172347" y3="0.58692374" z3="8.94104767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.49506585" y3="-0.2068989" z3="9.57894091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.79961635" y3="0.79587427" z3="8.14524071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.7831505" y3="0.05294608" z3="8.27827713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.00184846" y3="-0.90021305" z3="7.76442856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.01477477" y3="-0.17273177" z3="9.03903139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.22094517" y3="1.0408746" z3="7.26793556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.88810082" y3="1.43471494" z3="6.31579357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33862787" y3="1.63118758" z3="7.61433574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1006,1.341,3.2333;-3.946,1.3481,2.5189;-2.4404,2.1916,2.9812;-3.5226,1.5219,4.2382;-2.3396,.0171,3.1635;-1.493,.0409,3.8709;-1.8956,-.0964,2.1545;-3.2028,-1.2177,3.4502;-2.5642,-2.1198,3.3852;-3.9461,-1.3084,2.6315;-3.9667,-1.246,4.7841;-4.6565,-2.107,4.76;-4.5821,-.3326,4.8904;-3.1353,-1.4393,6.0618;-1.4323,-.5159,7.6908;-1.7585,-1.4136,8.247;-1.5344,.3421,8.3942;.0681,-.6343,7.354;.6493,-.7181,8.2954;.4031,.3084,6.8776;.438,-1.7923,6.4205;1.5355,-1.7751,6.2531;-.0369,-1.6145,5.4388;.0215,-3.1854,6.9052;.3442,-3.9267,6.1485;-1.0826,-3.2349,6.945;.6107,-3.575,8.2606;.2113,-2.9387,9.07;.366,-4.6221,8.5163;1.7142,-3.4746,8.2696;-3.2918,-2.5177,6.6853;-2.3498,-.3613,6.5123;-2.157,.4751,5.8337;-5.852,1.849,9.779;-5.0957,1.6827,10.5684;-6.7884,2.1694,10.2713;-5.5011,2.6877,9.1523;-6.0617,.5869,8.941;-6.4951,-.2069,9.5789;-6.7996,.7959,8.1452;-4.7832,.0529,8.2783;-5.0018,-.9002,7.7644;-4.0148,-.1727,9.039;-4.2209,1.0409,7.2679;-4.8881,1.4347,6.3158;-3.3386,1.6312,7.6143;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725228531140</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">0.002451499814 0.000416219603 0.028896964122 0.008512939067</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">-0.002252028 0.000142707 0.000188122 0.000324272 0.000435515 0.000671106 0.000698950 0.001044097 0.001308380 0.001369292 0.002200451 0.002807702 0.003257225 0.004968697 0.005056762 0.005433069 0.005608668 0.007302955 0.007550044 0.009199554 0.009592363 0.010468436 0.011760131 0.013472329 0.018511749 0.019669107 0.023269832 0.024332079 0.028788107 0.032143091 0.033368059 0.034174522 0.034455231 0.037726257 0.042134560 0.043108299 0.045940725 0.047691234 0.049537482 0.049937411 0.050804149 0.051294789 0.052289908 0.053079476 0.053591272 0.056059780 0.056997307 0.058360594 0.058895701 0.061962582 0.062029155 0.073247022 0.073614287 0.075567006 0.076982811 0.078105421 0.078402691 0.081764287 0.083419801 0.089851085 0.096932204 0.100034151 0.100653397 0.104997328 0.107883525 0.110910932 0.112376132 0.113986726 0.115618956 0.118039569 0.130805417 0.137183199 0.138970295 0.139615352 0.151110875 0.155925345 0.161976705 0.164759914 0.170055901 0.175008177 0.176693552 0.177902799 0.181460810 0.202591273 0.209655953 0.212675282 0.218917991 0.237135315 0.253764878 0.259793180 0.318233326 0.325401473 0.352334160 0.380963303 0.409102977 0.450192270 0.492682379 0.504803541 0.549648339 0.594531740 0.624208687 0.645247292 0.686307055 0.732159483 0.741754629 0.746147135 0.755247878 0.758441692 0.765111523 0.777377361 0.783798984 0.786080222 0.787077673 0.795837865 0.799539859 0.816373217 0.819101747 0.825317320 0.841919761 0.849884921 0.856408730 0.866104031 0.891659381 0.895273077 0.896722139 0.902691029 0.910422281 0.916686387 0.920462754 0.970129275 1.276266931 1.474874696</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10071738" y3="1.33841423" z3="3.22040572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94878594" y3="1.34131962" z3="2.50925464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44128623" y3="2.18726552" z3="2.96073813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51869698" y3="1.52532375" z3="4.22571911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34047514" y3="0.0138213" z3="3.15591667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49327574" y3="0.0403889" z3="3.86257265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.8978588" y3="-0.10482458" z3="2.14699424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2044904" y3="-1.21861252" z3="3.44986515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56719708" y3="-2.12181203" z3="3.38880603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94947371" y3="-1.31274019" z3="2.6330118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9648086" y3="-1.23843762" z3="4.78580905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65772352" y3="-2.09704049" z3="4.76735912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57711605" y3="-0.32281453" z3="4.89077806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12889179" y3="-1.4311132" z3="6.06052644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.42461922" y3="-0.50834359" z3="7.68745679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75506841" y3="-1.402304" z3="8.24688991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.52403677" y3="0.35300861" z3="8.38697861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.07595049" y3="-0.63474128" z3="7.35421779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.65420127" y3="-0.72104378" z3="8.29743739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.41752025" y3="0.30593981" z3="6.87814816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.44214327" y3="-1.79513722" z3="6.42225122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.54051316" y3="-1.78466604" z3="6.25866442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.02846491" y3="-1.61431196" z3="5.43884337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.01525857" y3="-3.18569013" z3="6.90546213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33420192" y3="-3.92873829" z3="6.14885663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.08928128" y3="-3.22744956" z3="6.94331492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59908732" y3="-3.58040973" z3="8.26166068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20393649" y3="-2.94077573" z3="9.07047744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.34454924" y3="-4.6253491" z3="8.51672591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.703393" y3="-3.48981363" z3="8.2725654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2843698" y3="-2.50944217" z3="6.68491626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34110266" y3="-0.355231" z3="6.5077117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.15177159" y3="0.48294952" z3="5.83046457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.86783897" y3="1.84011697" z3="9.78617109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.10872701" y3="1.68106786" z3="10.57479744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.80963687" y3="2.14399538" z3="10.28122553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.52999926" y3="2.68774762" z3="9.16256217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.05911519" y3="0.57788777" z3="8.94360927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48602625" y3="-0.22198806" z3="9.57739546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.79526625" y3="0.77980289" z3="8.14506606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.77210997" y3="0.06022313" z3="8.28577999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.97570539" y3="-0.89783585" z3="7.77504735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.00262351" y3="-0.15179239" z3="9.049105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.22056554" y3="1.05093811" z3="7.27293248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.89286893" y3="1.44090646" z3="6.32317488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33472865" y3="1.64179744" z3="7.6102214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1007,1.3384,3.2204;-3.9488,1.3413,2.5093;-2.4413,2.1873,2.9607;-3.5187,1.5253,4.2257;-2.3405,.0138,3.1559;-1.4933,.0404,3.8626;-1.8979,-.1048,2.147;-3.2045,-1.2186,3.4499;-2.5672,-2.1218,3.3888;-3.9495,-1.3127,2.633;-3.9648,-1.2384,4.7858;-4.6577,-2.097,4.7674;-4.5771,-.3228,4.8908;-3.1289,-1.4311,6.0605;-1.4246,-.5083,7.6875;-1.7551,-1.4023,8.2469;-1.524,.353,8.387;.076,-.6347,7.3542;.6542,-.721,8.2974;.4175,.3059,6.8781;.4421,-1.7951,6.4223;1.5405,-1.7847,6.2587;-.0285,-1.6143,5.4388;.0153,-3.1857,6.9055;.3342,-3.9287,6.1489;-1.0893,-3.2274,6.9433;.5991,-3.5804,8.2617;.2039,-2.9408,9.0705;.3445,-4.6253,8.5167;1.7034,-3.4898,8.2726;-3.2844,-2.5094,6.6849;-2.3411,-.3552,6.5077;-2.1518,.4829,5.8305;-5.8678,1.8401,9.7862;-5.1087,1.6811,10.5748;-6.8096,2.144,10.2812;-5.53,2.6877,9.1626;-6.0591,.5779,8.9436;-6.486,-.222,9.5774;-6.7953,.7798,8.1451;-4.7721,.0602,8.2858;-4.9757,-.8978,7.775;-4.0026,-.1518,9.0491;-4.2206,1.0509,7.2729;-4.8929,1.4409,6.3232;-3.3347,1.6418,7.6102;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725250798214</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">0.002806033975 0.000498081071 0.022987211339 0.008512440381</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">-0.001272469 -0.000128701 0.000171801 0.000231422 0.000334335 0.000521611 0.000685919 0.001062060 0.001296504 0.001380679 0.002221175 0.002814765 0.003433423 0.004999072 0.005078880 0.005467249 0.005618135 0.007317549 0.007550103 0.009209156 0.009636372 0.010468485 0.011792278 0.013475038 0.018518780 0.019669119 0.023269487 0.024333467 0.028788239 0.032143617 0.033368490 0.034175789 0.034465137 0.037728364 0.042134642 0.043107953 0.045940602 0.047691762 0.049538568 0.049938300 0.050805548 0.051295111 0.052290009 0.053078062 0.053590379 0.056059103 0.056996809 0.058360949 0.058892421 0.061964022 0.062028050 0.073244876 0.073614144 0.075566383 0.076982769 0.078108012 0.078403044 0.081763202 0.083418989 0.089868067 0.096933754 0.100034183 0.100656758 0.105000608 0.107884299 0.110911906 0.112374944 0.113986759 0.115618818 0.118039813 0.130805636 0.137182324 0.138969599 0.139620320 0.151110005 0.155923286 0.161977020 0.164763498 0.170061264 0.175007289 0.176712024 0.177903455 0.181459331 0.202607983 0.209652700 0.212673871 0.218916760 0.237135559 0.253774021 0.259786320 0.318245162 0.325402704 0.352343163 0.380968840 0.409102582 0.450197368 0.492707122 0.504854023 0.549654174 0.594533298 0.624206300 0.645250898 0.686317744 0.732192349 0.741755682 0.746148534 0.755250654 0.758442020 0.765111852 0.777383066 0.783801075 0.786094302 0.787077678 0.795837453 0.799542308 0.816418749 0.819101650 0.825322078 0.841918794 0.849887710 0.856408335 0.866117689 0.891659643 0.895287250 0.896723858 0.902702105 0.910431860 0.916686122 0.920464824 0.970293029 1.276295107 1.475089154</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09956701" y3="1.3360114" z3="3.21002211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95026995" y3="1.33729654" z3="2.50206291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44030117" y3="2.18336629" z3="2.9453076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51360282" y3="1.52731256" z3="4.21592074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34097253" y3="0.01037971" z3="3.14849422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49297742" y3="0.03819523" z3="3.85399607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9004042" y3="-0.11165546" z3="2.139106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20578467" y3="-1.22003939" z3="3.4483674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5692911" y3="-2.12391945" z3="3.39007504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95223494" y3="-1.31666554" z3="2.63304199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96260563" y3="-1.23386057" z3="4.78622118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65745082" y3="-2.09095046" z3="4.77252939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57428225" y3="-0.31751257" z3="4.88763751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12335461" y3="-1.42592425" z3="6.0600112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.41257698" y3="-0.50590442" z3="7.68134036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74834851" y3="-1.39667015" z3="8.24301211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.51313275" y3="0.35862594" z3="8.37708452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.08910964" y3="-0.63783706" z3="7.35537523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.66331074" y3="-0.72629807" z3="8.30086113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.43585336" y3="0.30141121" z3="6.88031969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.45266263" y3="-1.79956985" z3="6.42422016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.55138961" y3="-1.79458832" z3="6.26386656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01480915" y3="-1.61558548" z3="5.44013102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.01621802" y3="-3.18794043" z3="6.90494732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33284211" y3="-3.9320292" z3="6.1484398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.08872495" y3="-3.22344407" z3="6.93995626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.59418263" y3="-3.58747189" z3="8.26233167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20105763" y3="-2.94600499" z3="9.07064945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.33243991" y3="-4.63095206" z3="8.51597608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69901041" y3="-3.50381245" z3="8.27608989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28765948" y3="-2.50210628" z3="6.69006014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.32164881" y3="-0.35785368" z3="6.49606318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.144457" y3="0.48840385" z3="5.82513534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.8850802" y3="1.83424791" z3="9.79727332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.12958066" y3="1.67944333" z3="10.58928032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.82869195" y3="2.13411426" z3="10.28637254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54789177" y3="2.68185894" z3="9.17667008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.06515289" y3="0.57246983" z3="8.95203195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.48087492" y3="-0.23505252" z3="9.58404584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80550464" y3="0.76851459" z3="8.15575501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.77267406" y3="0.07289166" z3="8.29002891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.96223329" y3="-0.88787675" z3="7.77853372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.99721126" y3="-0.1290375" z3="9.04991528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23862462" y3="1.07392532" z3="7.27844243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.91338296" y3="1.4588104" z3="6.33178077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34068553" y3="1.65374008" z3="7.59910479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0996,1.336,3.21;-3.9503,1.3373,2.5021;-2.4403,2.1834,2.9453;-3.5136,1.5273,4.2159;-2.341,.0104,3.1485;-1.493,.0382,3.854;-1.9004,-.1117,2.1391;-3.2058,-1.22,3.4484;-2.5693,-2.1239,3.3901;-3.9522,-1.3167,2.633;-3.9626,-1.2339,4.7862;-4.6575,-2.091,4.7725;-4.5743,-.3175,4.8876;-3.1234,-1.4259,6.06;-1.4126,-.5059,7.6813;-1.7483,-1.3967,8.243;-1.5131,.3586,8.3771;.0891,-.6378,7.3554;.6633,-.7263,8.3009;.4359,.3014,6.8803;.4527,-1.7996,6.4242;1.5514,-1.7946,6.2639;-.0148,-1.6156,5.4401;.0162,-3.1879,6.9049;.3328,-3.932,6.1484;-1.0887,-3.2234,6.94;.5942,-3.5875,8.2623;.2011,-2.946,9.0706;.3324,-4.631,8.516;1.699,-3.5038,8.2761;-3.2877,-2.5021,6.6901;-2.3216,-.3579,6.4961;-2.1445,.4884,5.8251;-5.8851,1.8342,9.7973;-5.1296,1.6794,10.5893;-6.8287,2.1341,10.2864;-5.5479,2.6819,9.1767;-6.0652,.5725,8.952;-6.4809,-.2351,9.584;-6.8055,.7685,8.1558;-4.7727,.0729,8.29;-4.9622,-.8879,7.7785;-3.9972,-.129,9.0499;-4.2386,1.0739,7.2784;-4.9134,1.4588,6.3318;-3.3407,1.6537,7.5991;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725149847385</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">0.001921584645 0.000404413711 0.040395123301 0.008512720697</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">-0.001195650 -0.000216037 0.000175264 0.000236084 0.000332522 0.000552913 0.000686270 0.001049469 0.001304958 0.001417121 0.002238079 0.002822395 0.003692262 0.004999723 0.005106046 0.005495267 0.005622924 0.007318583 0.007550297 0.009208209 0.009684195 0.010472497 0.011782556 0.013481236 0.018512782 0.019669329 0.023268120 0.024332067 0.028788208 0.032143493 0.033368546 0.034175017 0.034512938 0.037728227 0.042134055 0.043106782 0.045943741 0.047693304 0.049538302 0.049938386 0.050806623 0.051295501 0.052290190 0.053076830 0.053590571 0.056058025 0.056996706 0.058360987 0.058891191 0.061958658 0.062027608 0.073243141 0.073613353 0.075567862 0.076982513 0.078108118 0.078402704 0.081764916 0.083418422 0.089867046 0.096933664 0.100034117 0.100654620 0.105000411 0.107883306 0.110911771 0.112377541 0.113986657 0.115618660 0.118039101 0.130805673 0.137191130 0.138968396 0.139627514 0.151109905 0.155926335 0.161977657 0.164763453 0.170060093 0.175007429 0.176750289 0.177906219 0.181459083 0.202634055 0.209653662 0.212672142 0.218913810 0.237134727 0.253780531 0.259778151 0.318240439 0.325402505 0.352342332 0.381100811 0.409110741 0.450196063 0.492808972 0.504941283 0.549653219 0.594533208 0.624223561 0.645251383 0.686315868 0.732189425 0.741756199 0.746148262 0.755250601 0.758441994 0.765112190 0.777394150 0.783800820 0.786161331 0.787082021 0.795837215 0.799542058 0.816489880 0.819102504 0.825321719 0.841945276 0.849890085 0.856410559 0.866116462 0.891661107 0.895286222 0.896725012 0.902701473 0.910431642 0.916690990 0.920465763 0.970310382 1.276363197 1.475161804</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09797434" y3="1.33384254" z3="3.19971059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.9506111" y3="1.33368588" z3="2.49419108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43861768" y3="2.17948449" z3="2.93032983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50888142" y3="1.52913635" z3="4.20594535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34104273" y3="0.00711578" z3="3.14142241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49216695" y3="0.03611809" z3="3.84579703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90235998" y3="-0.11880049" z3="2.13168482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20698001" y3="-1.22086873" z3="3.44725137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57198971" y3="-2.12578273" z3="3.39036322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95568724" y3="-1.31889975" z3="2.63412261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96007544" y3="-1.22882523" z3="4.78703698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65779602" y3="-2.08346187" z3="4.77766435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56960856" y3="-0.31073735" z3="4.88630967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11941461" y3="-1.41996936" z3="6.06053874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.40271707" y3="-0.50148493" z3="7.67626101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74315374" y3="-1.38891252" z3="8.24027084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.502789" y3="0.36618229" z3="8.36829828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.09961592" y3="-0.63976015" z3="7.35599005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.67016058" y3="-0.73076213" z3="8.30346841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4524373" y3="0.29771898" z3="6.88186362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.45971552" y3="-1.80346553" z3="6.42608148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.55921936" y3="-1.80552447" z3="6.26971817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.00341257" y3="-1.61619467" z3="5.44047734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.01266651" y3="-3.18901771" z3="6.90539924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32561564" y3="-3.93509851" z3="6.14922349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.09263497" y3="-3.21730954" z3="6.93901815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.58611795" y3="-3.59244816" z3="8.26335204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19615889" y3="-2.94854461" z3="9.07129656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.317554" y3="-4.63404483" z3="8.51649448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69120838" y3="-3.51578034" z3="8.27838917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29363148" y3="-2.49286345" z3="6.69837311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30732023" y3="-0.35705956" z3="6.48717688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.13670417" y3="0.49236343" z3="5.8194999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.90071534" y3="1.82736406" z3="9.80518702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.13189428" y3="1.68072475" z3="10.58796821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.84878801" y3="2.10384163" z3="10.30904465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.58828689" y3="2.69006884" z3="9.18443972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.06521337" y3="0.56549495" z3="8.95661547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.47122034" y3="-0.24753321" z3="9.58697333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.80849971" y3="0.75430307" z3="8.16110541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.76762698" y3="0.08253385" z3="8.2941126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.94427823" y3="-0.88000368" z3="7.78177541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.99002173" y3="-0.1104057" z3="9.05360297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.24643318" y3="1.08938086" z3="7.28348191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.92496694" y3="1.47068637" z3="6.33920914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34092484" y3="1.66396922" z3="7.59135215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.098,1.3338,3.1997;-3.9506,1.3337,2.4942;-2.4386,2.1795,2.9303;-3.5089,1.5291,4.2059;-2.341,.0071,3.1414;-1.4922,.0361,3.8458;-1.9024,-.1188,2.1317;-3.207,-1.2209,3.4473;-2.572,-2.1258,3.3904;-3.9557,-1.3189,2.6341;-3.9601,-1.2288,4.787;-4.6578,-2.0835,4.7777;-4.5696,-.3107,4.8863;-3.1194,-1.42,6.0605;-1.4027,-.5015,7.6763;-1.7432,-1.3889,8.2403;-1.5028,.3662,8.3683;.0996,-.6398,7.356;.6702,-.7308,8.3035;.4524,.2977,6.8819;.4597,-1.8035,6.4261;1.5592,-1.8055,6.2697;-.0034,-1.6162,5.4405;.0127,-3.189,6.9054;.3256,-3.9351,6.1492;-1.0926,-3.2173,6.939;.5861,-3.5924,8.2634;.1962,-2.9485,9.0713;.3176,-4.634,8.5165;1.6912,-3.5158,8.2784;-3.2936,-2.4929,6.6984;-2.3073,-.3571,6.4872;-2.1367,.4924,5.8195;-5.9007,1.8274,9.8052;-5.1319,1.6807,10.588;-6.8488,2.1038,10.309;-5.5883,2.6901,9.1844;-6.0652,.5655,8.9566;-6.4712,-.2475,9.587;-6.8085,.7543,8.1611;-4.7676,.0825,8.2941;-4.9443,-.88,7.7818;-3.99,-.1104,9.0536;-4.2464,1.0894,7.2835;-4.925,1.4707,6.3392;-3.3409,1.664,7.5914;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725098137259</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">0.002730446477 0.000644673372 0.026038455093 0.008512678008</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">-0.001566154 -0.000661638 0.000174620 0.000221324 0.000330437 0.000551083 0.000688512 0.001084618 0.001304607 0.001577883 0.002284121 0.002837009 0.004422280 0.005002078 0.005186673 0.005535600 0.005737916 0.007323424 0.007555850 0.009216124 0.009742409 0.010514824 0.011795787 0.013573408 0.018542018 0.019676364 0.023277818 0.024331729 0.028788732 0.032145581 0.033406004 0.034182856 0.034684415 0.037744538 0.042134274 0.043109547 0.045979980 0.047696801 0.049538094 0.049938481 0.050806550 0.051296173 0.052289834 0.053076253 0.053596965 0.056056427 0.056994940 0.058360950 0.058892442 0.061960963 0.062028319 0.073241213 0.073621061 0.075565754 0.076982383 0.078108166 0.078402275 0.081777412 0.083417667 0.089878719 0.096933897 0.100034113 0.100658742 0.105002982 0.107884720 0.110911641 0.112399262 0.113987264 0.115618746 0.118038639 0.130805681 0.137217166 0.138971936 0.139675680 0.151111688 0.155949467 0.161979186 0.164763563 0.170059838 0.175007802 0.176888425 0.177938693 0.181458815 0.202733732 0.209733316 0.212680475 0.218926245 0.237234107 0.253884962 0.259810173 0.318241143 0.325403316 0.352342734 0.381766804 0.409157696 0.450203100 0.493098632 0.505196101 0.549654946 0.594538041 0.624324476 0.645251420 0.686323138 0.732195451 0.741758721 0.746148857 0.755250339 0.758442391 0.765112475 0.777472948 0.783800768 0.786616791 0.787162640 0.795836796 0.799543393 0.816746684 0.819109547 0.825327455 0.842071961 0.849898821 0.856416381 0.866120377 0.891661748 0.895287073 0.896728700 0.902707600 0.910450201 0.916693666 0.920465262 0.970461206 1.276361252 1.475494839</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.096676" y3="1.33254378" z3="3.19125495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94933995" y3="1.32776444" z3="2.48564215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43766774" y3="2.17691065" z3="2.91665624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50748086" y3="1.53305025" z3="4.19674557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33950144" y3="0.0055769" z3="3.14000115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49178188" y3="0.03750606" z3="3.8458126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89885847" y3="-0.12488311" z3="2.13162001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20678945" y3="-1.22062086" z3="3.44918584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57330954" y3="-2.12679774" z3="3.39477391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95557471" y3="-1.31985368" z3="2.63631962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96027489" y3="-1.22319699" z3="4.78874921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66131157" y3="-2.0751602" z3="4.78111845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56526576" y3="-0.30198307" z3="4.88853373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.12104345" y3="-1.41369437" z3="6.06213199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.40646117" y3="-0.49143904" z3="7.67920375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.7475724" y3="-1.37703641" z3="8.24575636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.5022112" y3="0.37760758" z3="8.3698295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.09420357" y3="-0.63420242" z3="7.35424959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.6668087" y3="-0.7256604" z3="8.30031892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.448075" y3="0.30195487" z3="6.87842074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.44945367" y3="-1.79976451" z3="6.42470001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.54873728" y3="-1.80470871" z3="6.266718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0142979" y3="-1.61190608" z3="5.43941283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.0005806" y3="-3.18395848" z3="6.90539042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30950345" y3="-3.93107991" z3="6.14910743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.10590562" y3="-3.2095062" z3="6.94040993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.57305599" y3="-3.58878906" z3="8.26296483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.18740032" y3="-2.94215881" z3="9.07088959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.29920232" y3="-4.62891331" z3="8.51748765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.67879994" y3="-3.51795556" z3="8.27641702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29347937" y3="-2.48624831" z3="6.70085423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31550207" y3="-0.34466274" z3="6.49355296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.13887693" y3="0.49959517" z3="5.82091273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.90028175" y3="1.8177132" z3="9.80026924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.14396339" y3="1.67651138" z3="10.594053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.84989067" y3="2.09966818" z3="10.28685022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.5771777" y3="2.67087472" z3="9.18136466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.05399202" y3="0.55369566" z3="8.95310634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.46350837" y3="-0.25979704" z3="9.58086253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78908449" y3="0.73863906" z3="8.14950035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.74869444" y3="0.07336685" z3="8.30295994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.91823978" y3="-0.89430434" z3="7.79748914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.97505243" y3="-0.11033923" z3="9.06977008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.22385587" y3="1.07608313" z3="7.28753817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.90681318" y3="1.45938716" z3="6.34502043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32889202" y3="1.66062776" z3="7.60396224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0967,1.3325,3.1913;-3.9493,1.3278,2.4856;-2.4377,2.1769,2.9167;-3.5075,1.5331,4.1967;-2.3395,.0056,3.14;-1.4918,.0375,3.8458;-1.8989,-.1249,2.1316;-3.2068,-1.2206,3.4492;-2.5733,-2.1268,3.3948;-3.9556,-1.3199,2.6363;-3.9603,-1.2232,4.7887;-4.6613,-2.0752,4.7811;-4.5653,-.302,4.8885;-3.121,-1.4137,6.0621;-1.4065,-.4914,7.6792;-1.7476,-1.377,8.2458;-1.5022,.3776,8.3698;.0942,-.6342,7.3542;.6668,-.7257,8.3003;.4481,.302,6.8784;.4495,-1.7998,6.4247;1.5487,-1.8047,6.2667;-.0143,-1.6119,5.4394;-.0006,-3.184,6.9054;.3095,-3.9311,6.1491;-1.1059,-3.2095,6.9404;.5731,-3.5888,8.263;.1874,-2.9422,9.0709;.2992,-4.6289,8.5175;1.6788,-3.518,8.2764;-3.2935,-2.4862,6.7009;-2.3155,-.3447,6.4936;-2.1389,.4996,5.8209;-5.9003,1.8177,9.8003;-5.144,1.6765,10.5941;-6.8499,2.0997,10.2869;-5.5772,2.6709,9.1814;-6.054,.5537,8.9531;-6.4635,-.2598,9.5809;-6.7891,.7386,8.1495;-4.7487,.0734,8.303;-4.9182,-.8943,7.7975;-3.9751,-.1103,9.0698;-4.2239,1.0761,7.2875;-4.9068,1.4594,6.345;-3.3289,1.6606,7.604;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725312821493</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">0.003882595282 0.000696100133 0.025995772521 0.008512362142</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">-0.002048069 -0.000035451 0.000178423 0.000268674 0.000368070 0.000657609 0.000741208 0.001097138 0.001305085 0.001647851 0.002296152 0.002840961 0.004657405 0.005010218 0.005232294 0.005548103 0.005891205 0.007375172 0.007555202 0.009216835 0.009772668 0.010542125 0.011878980 0.013563821 0.018537981 0.019694229 0.023278599 0.024350971 0.028799915 0.032145534 0.033438385 0.034183268 0.034845168 0.037755198 0.042142936 0.043114012 0.046016534 0.047730142 0.049563294 0.049942570 0.050808762 0.051296235 0.052292611 0.053076051 0.053603363 0.056055476 0.056996864 0.058362040 0.058892541 0.061960675 0.062028544 0.073248324 0.073618835 0.075566351 0.076983050 0.078108320 0.078403054 0.081783130 0.083426764 0.089876716 0.096934569 0.100034078 0.100666905 0.105003255 0.107888907 0.110912721 0.112412649 0.113987204 0.115618981 0.118045367 0.130808055 0.137256697 0.138971670 0.139778296 0.151111037 0.155958014 0.161978910 0.164770816 0.170075485 0.175007749 0.177069753 0.177972310 0.181462726 0.202932158 0.209728383 0.212680060 0.218991057 0.237226177 0.253930650 0.259827627 0.318380112 0.325403247 0.352370352 0.382141395 0.409168936 0.450221542 0.493310138 0.505554920 0.549676646 0.594538569 0.624329998 0.645251999 0.686346171 0.732296030 0.741764338 0.746149736 0.755250331 0.758442733 0.765112746 0.777481962 0.783802000 0.786925325 0.787348488 0.795838715 0.799549275 0.817088382 0.819109789 0.825344088 0.842114068 0.849910055 0.856422899 0.866166013 0.891673017 0.895287681 0.896735548 0.902728205 0.910489365 0.916693682 0.920468638 0.970950761 1.276370788 1.476187700</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09591117" y3="1.32977025" z3="3.17982936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95081358" y3="1.32220685" z3="2.47693587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4371037" y3="2.17226598" z3="2.89914204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50330799" y3="1.53549828" z3="4.18555146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34021672" y3="0.00188722" z3="3.13331157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49140222" y3="0.03612487" z3="3.83765968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90153822" y3="-0.13342577" z3="2.1247455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20854883" y3="-1.22172434" z3="3.44981438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57615715" y3="-2.12895614" z3="3.39934842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95859542" y3="-1.32414602" z3="2.63842965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95942466" y3="-1.21629223" z3="4.79097644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66214318" y3="-2.06690629" z3="4.78841523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56289659" y3="-0.29405145" z3="4.88697526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11553262" y3="-1.40523714" z3="6.06219305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.39668286" y3="-0.48521962" z3="7.67462849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74132366" y3="-1.36668048" z3="8.24545089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.49081421" y3="0.38797287" z3="8.36048336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.10441679" y3="-0.63482428" z3="7.35379462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.67411898" y3="-0.72852022" z3="8.30150758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.46428424" y3="0.29932933" z3="6.87832406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.45544849" y3="-1.80264882" z3="6.42557703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.55508492" y3="-1.81480153" z3="6.27092489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.00438043" y3="-1.61156067" z3="5.4391614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00599882" y3="-3.18359225" z3="6.90477272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29961382" y3="-3.93280296" z3="6.14873657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.11172831" y3="-3.20050233" z3="6.93766473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.56154298" y3="-3.59344911" z3="8.26346485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1799631" y3="-2.94325597" z3="9.0704665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.27750306" y3="-4.63114298" z3="8.51766354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66803964" y3="-3.53261055" z3="8.27923475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28625837" y3="-2.47650508" z3="6.70020588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30310138" y3="-0.34344013" z3="6.48662895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.13325406" y3="0.50456901" z3="5.81609544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.91613972" y3="1.80830193" z3="9.80741774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.1675603" y3="1.67138757" z3="10.60886957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.87297255" y3="2.08236275" z3="10.28546037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.59312922" y3="2.66557089" z3="9.19326933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.05347924" y3="0.5444569" z3="8.95712972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.45600146" y3="-0.27478567" z3="9.58161096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78751509" y3="0.72263332" z3="8.15130168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.7405122" y3="0.08175451" z3="8.31094931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.892244" y3="-0.89070263" z3="7.80731438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.96472094" y3="-0.08783543" z3="9.07885253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23009436" y3="1.09018592" z3="7.29471423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.91682252" y3="1.46942315" z3="6.35538942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32565906" y3="1.67037473" z3="7.59749486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0959,1.3298,3.1798;-3.9508,1.3222,2.4769;-2.4371,2.1723,2.8991;-3.5033,1.5355,4.1856;-2.3402,.0019,3.1333;-1.4914,.0361,3.8377;-1.9015,-.1334,2.1247;-3.2085,-1.2217,3.4498;-2.5762,-2.129,3.3993;-3.9586,-1.3241,2.6384;-3.9594,-1.2163,4.791;-4.6621,-2.0669,4.7884;-4.5629,-.2941,4.887;-3.1155,-1.4052,6.0622;-1.3967,-.4852,7.6746;-1.7413,-1.3667,8.2455;-1.4908,.388,8.3605;.1044,-.6348,7.3538;.6741,-.7285,8.3015;.4643,.2993,6.8783;.4554,-1.8026,6.4256;1.5551,-1.8148,6.2709;-.0044,-1.6116,5.4392;-.006,-3.1836,6.9048;.2996,-3.9328,6.1487;-1.1117,-3.2005,6.9377;.5615,-3.5934,8.2635;.18,-2.9433,9.0705;.2775,-4.6311,8.5177;1.668,-3.5326,8.2792;-3.2863,-2.4765,6.7002;-2.3031,-.3434,6.4866;-2.1333,.5046,5.8161;-5.9161,1.8083,9.8074;-5.1676,1.6714,10.6089;-6.873,2.0824,10.2855;-5.5931,2.6656,9.1933;-6.0535,.5445,8.9571;-6.456,-.2748,9.5816;-6.7875,.7226,8.1513;-4.7405,.0818,8.3109;-4.8922,-.8907,7.8073;-3.9647,-.0878,9.0789;-4.2301,1.0902,7.2947;-4.9168,1.4694,6.3554;-3.3257,1.6704,7.5975;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725325841371</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">0.002355635308 0.000512396778 0.024657536720 0.008512619556</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">-0.001351938 -0.000562217 0.000175148 0.000252517 0.000347015 0.000594183 0.000691036 0.001089091 0.001304766 0.001616015 0.002298586 0.002842785 0.004680938 0.005021623 0.005229857 0.005551285 0.005882766 0.007401895 0.007581931 0.009241811 0.009776595 0.010542131 0.012105508 0.013735200 0.018601054 0.019710045 0.023305707 0.024360896 0.028797744 0.032145594 0.033436942 0.034183032 0.034832050 0.037756536 0.042148932 0.043131363 0.046012633 0.047736678 0.049587134 0.049946283 0.050809000 0.051296260 0.052293740 0.053074334 0.053603478 0.056053705 0.056994406 0.058363515 0.058895193 0.061967212 0.062032195 0.073245456 0.073638463 0.075563974 0.076983945 0.078107645 0.078402416 0.081782213 0.083425233 0.089884099 0.096937224 0.100035589 0.100690743 0.105004213 0.107897848 0.110912467 0.112411042 0.113987324 0.115619099 0.118051933 0.130808582 0.137253020 0.138971882 0.139768248 0.151113978 0.156023036 0.161978851 0.164775103 0.170079336 0.175013064 0.177049796 0.177969415 0.181466696 0.202920867 0.209831423 0.212680138 0.219130889 0.237224842 0.253926913 0.259835066 0.318437267 0.325402943 0.352379857 0.382203352 0.409180482 0.450242924 0.493323109 0.505539987 0.549686783 0.594539872 0.624361212 0.645255002 0.686356946 0.732323764 0.741768137 0.746150995 0.755252608 0.758443128 0.765112505 0.777557521 0.783805205 0.786928099 0.787389479 0.795838699 0.799553234 0.817079487 0.819112159 0.825356498 0.842131073 0.849920431 0.856422798 0.866185812 0.891672620 0.895333175 0.896738224 0.902748855 0.910491497 0.916695004 0.920474220 0.971260389 1.276376323 1.476521135</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09749475" y3="1.32802608" z3="3.1697457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95548742" y3="1.31806901" z3="2.47056955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43931253" y3="2.16893237" z3="2.8827234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5003497" y3="1.53816081" z3="4.17643036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34286614" y3="-0.0005027" z3="3.12582423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49178045" y3="0.03578196" z3="3.82726246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90783942" y3="-0.13997807" z3="2.11623567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21086679" y3="-1.22225632" z3="3.45008756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57906156" y3="-2.12982986" z3="3.40116233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96353305" y3="-1.32759493" z3="2.64139002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95755867" y3="-1.21143644" z3="4.79328199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66251917" y3="-2.06012793" z3="4.7954925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55969512" y3="-0.28786556" z3="4.88799159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11402312" y3="-1.39746509" z3="6.06531065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.3860931" y3="-0.47950539" z3="7.66955703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.73668776" y3="-1.35741542" z3="8.24233521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.47909997" y3="0.39639775" z3="8.3518732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11562519" y3="-0.63643809" z3="7.35479236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.68105114" y3="-0.73271811" z3="8.30489411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.48204332" y3="0.2957309" z3="6.8803415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.46416646" y3="-1.80612564" z3="6.42809789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.56465907" y3="-1.82513591" z3="6.27935923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01062795" y3="-1.61173849" z3="5.43924374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.00826448" y3="-3.18430779" z3="6.9043218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29421109" y3="-3.93455601" z3="6.14812499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.1139901" y3="-3.19447396" z3="6.93523856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.55363577" y3="-3.59960172" z3="8.26364914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17536477" y3="-2.94773154" z3="9.07069789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.26219451" y3="-4.63527018" z3="8.51597935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.66013184" y3="-3.54643949" z3="8.28150679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30220943" y3="-2.46121309" z3="6.71866468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28785617" y3="-0.33952396" z3="6.4777314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11982237" y3="0.50811633" z3="5.80765911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.93267249" y3="1.79908935" z3="9.81492518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.19185033" y3="1.66280812" z3="10.62450806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.89763008" y3="2.06608098" z3="10.2834844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.60756885" y3="2.66176332" z3="9.20687636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.05266003" y3="0.53707127" z3="8.95886472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.4480378" y3="-0.28932879" z3="9.57898141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78655398" y3="0.71016717" z3="8.151774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.73267815" y3="0.09134541" z3="8.31524566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.87004522" y3="-0.88345965" z3="7.81318389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.95673808" y3="-0.0669626" z3="9.08462736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2332779" y3="1.10301314" z3="7.29730973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.92565988" y3="1.47823919" z3="6.36089783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32589587" y3="1.68066584" z3="7.58963362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0975,1.328,3.1697;-3.9555,1.3181,2.4706;-2.4393,2.1689,2.8827;-3.5003,1.5382,4.1764;-2.3429,-.0005,3.1258;-1.4918,.0358,3.8273;-1.9078,-.14,2.1162;-3.2109,-1.2223,3.4501;-2.5791,-2.1298,3.4012;-3.9635,-1.3276,2.6414;-3.9576,-1.2114,4.7933;-4.6625,-2.0601,4.7955;-4.5597,-.2879,4.888;-3.114,-1.3975,6.0653;-1.3861,-.4795,7.6696;-1.7367,-1.3574,8.2423;-1.4791,.3964,8.3519;.1156,-.6364,7.3548;.6811,-.7327,8.3049;.482,.2957,6.8803;.4642,-1.8061,6.4281;1.5647,-1.8251,6.2794;.0106,-1.6117,5.4392;-.0083,-3.1843,6.9043;.2942,-3.9346,6.1481;-1.114,-3.1945,6.9352;.5536,-3.5996,8.2636;.1754,-2.9477,9.0707;.2622,-4.6353,8.516;1.6601,-3.5464,8.2815;-3.3022,-2.4612,6.7187;-2.2879,-.3395,6.4777;-2.1198,.5081,5.8077;-5.9327,1.7991,9.8149;-5.1919,1.6628,10.6245;-6.8976,2.0661,10.2835;-5.6076,2.6618,9.2069;-6.0527,.5371,8.9589;-6.448,-.2893,9.579;-6.7866,.7102,8.1518;-4.7327,.0913,8.3152;-4.87,-.8835,7.8132;-3.9567,-.067,9.0846;-4.2333,1.103,7.2973;-4.9257,1.4782,6.3609;-3.3259,1.6807,7.5896;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725312896285</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">0.005127904612 0.000744533191 0.032649861158 0.008513102831</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">-0.001328780 -0.000706219 0.000173911 0.000258620 0.000342026 0.000581476 0.000695658 0.001091254 0.001305446 0.001602902 0.002304558 0.002843394 0.004695054 0.005033599 0.005229243 0.005561032 0.005879291 0.007398757 0.007640534 0.009271278 0.009807006 0.010546743 0.012268713 0.014083387 0.018695826 0.019726333 0.023341696 0.024375776 0.028794924 0.032145414 0.033436542 0.034183028 0.034833413 0.037757468 0.042161303 0.043159143 0.046020139 0.047748014 0.049623599 0.049950930 0.050813066 0.051296287 0.052299953 0.053075349 0.053606795 0.056051961 0.056995277 0.058366205 0.058896051 0.061968048 0.062034589 0.073245377 0.073650617 0.075561642 0.076984333 0.078107671 0.078402538 0.081782101 0.083426104 0.089890118 0.096940622 0.100035274 0.100735681 0.105003821 0.107915538 0.110912700 0.112414237 0.113987779 0.115618760 0.118060943 0.130809366 0.137245107 0.138973589 0.139765954 0.151114599 0.156095601 0.161981591 0.164784311 0.170085597 0.175026503 0.177044942 0.177968565 0.181474898 0.202954444 0.209927124 0.212678562 0.219368074 0.237250960 0.253925196 0.259845654 0.318572253 0.325402504 0.352401781 0.382216711 0.409184354 0.450285701 0.493317238 0.505541093 0.549705248 0.594541042 0.624361495 0.645256641 0.686417888 0.732376800 0.741782217 0.746152189 0.755253638 0.758443415 0.765115308 0.777568131 0.783809731 0.786931856 0.787385951 0.795838306 0.799568309 0.817113093 0.819119274 0.825396833 0.842151642 0.849966686 0.856447994 0.866248017 0.891676860 0.895342801 0.896745054 0.902787363 0.910494022 0.916702985 0.920476340 0.972288666 1.276382591 1.477592999</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09891509" y3="1.32607187" z3="3.15976215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95926207" y3="1.31319274" z3="2.46368939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44168939" y3="2.16544685" z3="2.8667196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49801879" y3="1.54100133" z3="4.16669732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34493501" y3="-0.0029707" z3="3.11980919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4921549" y3="0.03592486" z3="3.81899251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.91251764" y3="-0.14686984" z3="2.10975702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21287877" y3="-1.22267156" z3="3.45148667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58141871" y3="-2.13075665" z3="3.40613898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96682749" y3="-1.33148855" z3="2.6445351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95704943" y3="-1.20473563" z3="4.79612006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66281614" y3="-2.05263752" z3="4.80297278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55842325" y3="-0.28067787" z3="4.88713842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10900267" y3="-1.38884089" z3="6.06601977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37752747" y3="-0.47380269" z3="7.66624358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.46878872" y3="0.40639634" z3="8.34366856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12418146" y3="-0.63693566" z3="7.35484197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.68704483" y3="-0.73506402" z3="8.30617611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.49579678" y3="0.29333118" z3="6.88086074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.46901767" y3="-1.80862334" z3="6.42924019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.56960477" y3="-1.8343794" z3="6.28382197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01943769" y3="-1.61135015" z3="5.43957377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.01387944" y3="-3.18369868" z3="6.90365303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28400587" y3="-3.93568862" z3="6.14723394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.11985679" y3="-3.1856514" z3="6.93309098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.54251983" y3="-3.60423812" z3="8.26348978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16923979" y3="-2.94842597" z3="9.06992416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.24006333" y3="-4.63723736" z3="8.51561369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.64984788" y3="-3.5621738" z3="8.28274778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29441565" y3="-2.45041567" z3="6.71784832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.277077" y3="-0.339232" z3="6.4725293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11329637" y3="0.51113318" z3="5.80268811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.94833016" y3="1.7891401" z3="9.81864122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.21699791" y3="1.65364674" z3="10.63756163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.92053655" y3="2.05230078" z3="10.27514508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.618436" y3="2.65409241" z3="9.21537112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.05165145" y3="0.52811049" z3="8.95996804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.44369404" y3="-0.30226854" z3="9.57541621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.78041826" y3="0.69533397" z3="8.14693703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.72199181" y3="0.09923074" z3="8.32572793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.83739535" y3="-0.88305845" z3="7.82873082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.944579" y3="-0.03998283" z3="9.09885753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.23641348" y3="1.11413969" z3="7.3047148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.93258393" y3="1.48503756" z3="6.37154596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31971028" y3="1.68819781" z3="7.58275024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0989,1.3261,3.1598;-3.9593,1.3132,2.4637;-2.4417,2.1654,2.8667;-3.498,1.541,4.1667;-2.3449,-.003,3.1198;-1.4922,.0359,3.819;-1.9125,-.1469,2.1098;-3.2129,-1.2227,3.4515;-2.5814,-2.1308,3.4061;-3.9668,-1.3315,2.6445;-3.957,-1.2047,4.7961;-4.6628,-2.0526,4.803;-4.5584,-.2807,4.8871;-3.109,-1.3888,6.066;-1.3775,-.4738,7.6662;-1.7312,-1.3474,8.2434;-1.4688,.4064,8.3437;.1242,-.6369,7.3548;.687,-.7351,8.3062;.4958,.2933,6.8809;.469,-1.8086,6.4292;1.5696,-1.8344,6.2838;.0194,-1.6114,5.4396;-.0139,-3.1837,6.9037;.284,-3.9357,6.1472;-1.1199,-3.1857,6.9331;.5425,-3.6042,8.2635;.1692,-2.9484,9.0699;.2401,-4.6372,8.5156;1.6498,-3.5622,8.2827;-3.2944,-2.4504,6.7178;-2.2771,-.3392,6.4725;-2.1133,.5111,5.8027;-5.9483,1.7891,9.8186;-5.217,1.6536,10.6376;-6.9205,2.0523,10.2751;-5.6184,2.6541,9.2154;-6.0517,.5281,8.96;-6.4437,-.3023,9.5754;-6.7804,.6953,8.1469;-4.722,.0992,8.3257;-4.8374,-.8831,7.8287;-3.9446,-.04,9.0989;-4.2364,1.1141,7.3047;-4.9326,1.485,6.3715;-3.3197,1.6882,7.5828;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725349431288</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">0.004130052447 0.000697110106 0.028557675961 0.008512794229</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">-0.001250633 -0.001135270 0.000173031 0.000255032 0.000337902 0.000566358 0.000694377 0.001097070 0.001305653 0.001594446 0.002304800 0.002847388 0.004698773 0.005044833 0.005232182 0.005573558 0.005877157 0.007396463 0.007678972 0.009306721 0.009827717 0.010557475 0.012402779 0.014570668 0.018846237 0.019759596 0.023409591 0.024402434 0.028796829 0.032147490 0.033447614 0.034187314 0.034833487 0.037771039 0.042178715 0.043187381 0.046020274 0.047768906 0.049667027 0.049960562 0.050824321 0.051296275 0.052322383 0.053091420 0.053634808 0.056049591 0.056996539 0.058371088 0.058904573 0.061970380 0.062039764 0.073252374 0.073671166 0.075558102 0.076987051 0.078106765 0.078403186 0.081781520 0.083427886 0.089894317 0.096945440 0.100035390 0.100805093 0.105006634 0.107937869 0.110913347 0.112413228 0.113988345 0.115618509 0.118080794 0.130810398 0.137248152 0.138974332 0.139766796 0.151116709 0.156163050 0.161988760 0.164804471 0.170097627 0.175055687 0.177061843 0.177979156 0.181488346 0.203124038 0.210073889 0.212675797 0.219905181 0.237250899 0.253919665 0.259850896 0.318753328 0.325402804 0.352428128 0.382254032 0.409187797 0.450347539 0.493318133 0.505587517 0.549729173 0.594541466 0.624372454 0.645266743 0.686471058 0.732554754 0.741799321 0.746154688 0.755258449 0.758444062 0.765116469 0.777682265 0.783817851 0.786945431 0.787398803 0.795840837 0.799587380 0.817243131 0.819125612 0.825450162 0.842200092 0.850017428 0.856457638 0.866329592 0.891679751 0.895421936 0.896752517 0.902851694 0.910493497 0.916706098 0.920490290 0.973548661 1.276438593 1.478581180</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.0974782" y3="1.32578607" z3="3.15575323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95730007" y3="1.30989085" z3="2.45909387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44026491" y3="2.16412798" z3="2.85968799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49718711" y3="1.54406412" z3="4.16189351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34324325" y3="-0.00330177" z3="3.12070753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49179407" y3="0.03743645" z3="3.82139074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90857541" y3="-0.15021428" z3="2.11213996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2122016" y3="-1.22179252" z3="3.45345698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58191122" y3="-2.13071914" z3="3.40969884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96582709" y3="-1.33101998" z3="2.64639362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95730318" y3="-1.20095735" z3="4.79716139">
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                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66620751" y3="-2.04623803" z3="4.80464581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55461104" y3="-0.27408648" z3="4.88994638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11265494" y3="-1.38480155" z3="6.06777067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.38227556" y3="-0.46573663" z3="7.66935586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.73612379" y3="-1.33832555" z3="8.24790708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.46944278" y3="0.4145117" z3="8.346572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11726165" y3="-0.6319601" z3="7.35167713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.68374792" y3="-0.7297361" z3="8.30064356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.48806801" y3="0.29713149" z3="6.87509925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.45623518" y3="-1.80559243" z3="6.42636075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.55599967" y3="-1.83342779" z3="6.27706404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.00419153" y3="-1.60898215" z3="5.43776265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.02729741" y3="-3.17912209" z3="6.90400996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26852523" y3="-3.93258444" z3="6.14830743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.13289943" y3="-3.1799855" z3="6.9357578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.53049126" y3="-3.59780733" z3="8.2635682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.159856" y3="-2.94019225" z3="9.06957766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.22708004" y3="-4.62918462" z3="8.51790476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63721769" y3="-3.55742793" z3="8.28078559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30270122" y3="-2.44434956" z3="6.72547063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28598879" y3="-0.32683205" z3="6.47881266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11151001" y3="0.51501397" z3="5.80268959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.94648369" y3="1.78252281" z3="9.80982855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.21811912" y3="1.65325419" z3="10.63307704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.92607795" y3="2.03726128" z3="10.26189917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62066323" y3="2.6518118" z3="9.20651274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.03614774" y3="0.51802013" z3="8.95372671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.43176284" y3="-0.31207759" z3="9.56863909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.758343" y3="0.68075537" z3="8.1332556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.70097267" y3="0.08849413" z3="8.33301708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.81453324" y3="-0.89526633" z3="7.84302303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.93285988" y3="-0.04572908" z3="9.11479744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.2078558" y3="1.09599257" z3="7.30736784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.90967524" y3="1.47072404" z3="6.37656171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30434996" y3="1.68110788" z3="7.59711509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0975,1.3258,3.1558;-3.9573,1.3099,2.4591;-2.4403,2.1641,2.8597;-3.4972,1.5441,4.1619;-2.3432,-.0033,3.1207;-1.4918,.0374,3.8214;-1.9086,-.1502,2.1121;-3.2122,-1.2218,3.4535;-2.5819,-2.1307,3.4097;-3.9658,-1.331,2.6464;-3.9573,-1.201,4.7972;-4.6662,-2.0462,4.8046;-4.5546,-.2741,4.8899;-3.1127,-1.3848,6.0678;-1.3823,-.4657,7.6694;-1.7361,-1.3383,8.2479;-1.4694,.4145,8.3466;.1173,-.632,7.3517;.6837,-.7297,8.3006;.4881,.2971,6.8751;.4562,-1.8056,6.4264;1.556,-1.8334,6.2771;.0042,-1.609,5.4378;-.0273,-3.1791,6.904;.2685,-3.9326,6.1483;-1.1329,-3.18,6.9358;.5305,-3.5978,8.2636;.1599,-2.9402,9.0696;.2271,-4.6292,8.5179;1.6372,-3.5574,8.2808;-3.3027,-2.4443,6.7255;-2.286,-.3268,6.4788;-2.1115,.515,5.8027;-5.9465,1.7825,9.8098;-5.2181,1.6533,10.6331;-6.9261,2.0373,10.2619;-5.6207,2.6518,9.2065;-6.0361,.518,8.9537;-6.4318,-.3121,9.5686;-6.7583,.6808,8.1333;-4.701,.0885,8.333;-4.8145,-.8953,7.843;-3.9329,-.0457,9.1148;-4.2079,1.096,7.3074;-4.9097,1.4707,6.3766;-3.3043,1.6811,7.5971;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725516101084</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">0.003360380579 0.000706830747 0.035469952466 0.008512557138</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">-0.001557425 -0.000193887 0.000181680 0.000296878 0.000336167 0.000629452 0.000806269 0.001110125 0.001324652 0.001604837 0.002310888 0.002847630 0.004737971 0.005044517 0.005240583 0.005591441 0.005886783 0.007422734 0.007737590 0.009306003 0.009984428 0.010617674 0.012398572 0.015018919 0.018981679 0.019779360 0.023465185 0.024401961 0.028814209 0.032146687 0.033445615 0.034186431 0.034938384 0.037786125 0.042191424 0.043207013 0.046063245 0.047766224 0.049673153 0.049963228 0.050827513 0.051296915 0.052335886 0.053115999 0.053702269 0.056049632 0.056996303 0.058375320 0.058903960 0.061971660 0.062044282 0.073256117 0.073691636 0.075557799 0.076987603 0.078109495 0.078407131 0.081807897 0.083429165 0.089893860 0.096948024 0.100039280 0.100853224 0.105013622 0.107955603 0.110913724 0.112417892 0.113988837 0.115618568 0.118093070 0.130810495 0.137293801 0.138980634 0.139776257 0.151120498 0.156311691 0.161993582 0.164811699 0.170102513 0.175071471 0.177080149 0.177978510 0.181494806 0.203109146 0.210377561 0.212685373 0.220351620 0.237251109 0.254061143 0.260092656 0.318776905 0.325402909 0.352445387 0.382876117 0.409257527 0.450391588 0.493461729 0.505667298 0.549739129 0.594546746 0.624402100 0.645273799 0.686501756 0.732632364 0.741817943 0.746158728 0.755279570 0.758445374 0.765119181 0.777803163 0.783823109 0.786979239 0.787737902 0.795841924 0.799596640 0.817347531 0.819130891 0.825487574 0.842538643 0.850067367 0.856468599 0.866396983 0.891680313 0.895422305 0.896784269 0.902915318 0.910509758 0.916710190 0.920498748 0.974560992 1.276505364 1.479335071</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09797466" y3="1.32461438" z3="3.14751553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.96045826" y3="1.30536761" z3="2.4540547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44185549" y3="2.16169375" z3="2.8452023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49388512" y3="1.54746034" z3="4.15417281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34393311" y3="-0.00458944" z3="3.11616737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4910053" y3="0.03885821" z3="3.8149823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9113639" y3="-0.15534869" z3="2.10720205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21267497" y3="-1.2216272" z3="3.45530868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58253097" y3="-2.13078671" z3="3.41450341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96722281" y3="-1.33404219" z3="2.64944037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95640568" y3="-1.19508589" z3="4.79973315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.666976" y3="-2.03884845" z3="4.81041309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55235626" y3="-0.26720168" z3="4.88977262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11168787" y3="-1.37661707" z3="6.07086893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37563162" y3="-0.45925348" z3="7.66674759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.73241441" y3="-1.3281301" z3="8.24909179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.46043251" y3="0.42437606" z3="8.34008696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12327403" y3="-0.63115092" z3="7.34960641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.68926984" y3="-0.73027108" z3="8.298852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4977368" y3="0.29608768" z3="6.87188813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.4568388" y3="-1.80696957" z3="6.42523328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.55718221" y3="-1.84202239" z3="6.27818813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.00748966" y3="-1.60746764" z3="5.4355331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.03666666" y3="-3.17717985" z3="6.90316793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25485135" y3="-3.93312863" z3="6.14828125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.14253818" y3="-3.17096492" z3="6.93416904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51720795" y3="-3.59859333" z3="8.26367613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15064563" y3="-2.93723052" z3="9.06853214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.2053348" y3="-4.62766168" z3="8.51897596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.62461905" y3="-3.56665276" z3="8.28192243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3083878" y3="-2.43126665" z3="6.73425186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27750926" y3="-0.32433801" z3="6.47488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10427391" y3="0.51758987" z3="5.79762495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.96075973" y3="1.77103039" z3="9.80946822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.24373679" y3="1.64693898" z3="10.64278019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.94187044" y3="2.02924749" z3="10.2448675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62648836" y3="2.6329031" z3="9.20740807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.03316411" y3="0.50553185" z3="8.95448423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.42536207" y3="-0.32898459" z3="9.56545942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.74776931" y3="0.6610522" z3="8.12682084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.68676527" y3="0.09260082" z3="8.34491895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.77906329" y3="-0.89847974" z3="7.86107198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91900495" y3="-0.02355177" z3="9.13125355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.20370866" y3="1.10278515" z3="7.31595222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.90953466" y3="1.47526254" z3="6.38855489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29300651" y3="1.68450073" z3="7.59480179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.098,1.3246,3.1475;-3.9605,1.3054,2.4541;-2.4419,2.1617,2.8452;-3.4939,1.5475,4.1542;-2.3439,-.0046,3.1162;-1.491,.0389,3.815;-1.9114,-.1553,2.1072;-3.2127,-1.2216,3.4553;-2.5825,-2.1308,3.4145;-3.9672,-1.334,2.6494;-3.9564,-1.1951,4.7997;-4.667,-2.0388,4.8104;-4.5524,-.2672,4.8898;-3.1117,-1.3766,6.0709;-1.3756,-.4593,7.6667;-1.7324,-1.3281,8.2491;-1.4604,.4244,8.3401;.1233,-.6312,7.3496;.6893,-.7303,8.2989;.4977,.2961,6.8719;.4568,-1.807,6.4252;1.5572,-1.842,6.2782;.0075,-1.6075,5.4355;-.0367,-3.1772,6.9032;.2549,-3.9331,6.1483;-1.1425,-3.171,6.9342;.5172,-3.5986,8.2637;.1506,-2.9372,9.0685;.2053,-4.6277,8.519;1.6246,-3.5667,8.2819;-3.3084,-2.4313,6.7343;-2.2775,-.3243,6.4749;-2.1043,.5176,5.7976;-5.9608,1.771,9.8095;-5.2437,1.6469,10.6428;-6.9419,2.0292,10.2449;-5.6265,2.6329,9.2074;-6.0332,.5055,8.9545;-6.4254,-.329,9.5655;-6.7478,.6611,8.1268;-4.6868,.0926,8.3449;-4.7791,-.8985,7.8611;-3.919,-.0236,9.1313;-4.2037,1.1028,7.316;-4.9095,1.4753,6.3886;-3.293,1.6845,7.5948;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725601920306</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">0.001877694548 0.000410457512 0.032799238061 0.008513014745</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">-0.002134742 -0.000078096 0.000176750 0.000280779 0.000438832 0.000650238 0.000745064 0.001122565 0.001321154 0.001603591 0.002311424 0.002847620 0.004772060 0.005055505 0.005248430 0.005602823 0.005900990 0.007493252 0.007783816 0.009305673 0.010095269 0.010705955 0.012446420 0.015117805 0.019006542 0.019779153 0.023465592 0.024410912 0.028820841 0.032149945 0.033485328 0.034190034 0.035182130 0.037787770 0.042194284 0.043209767 0.046195916 0.047793432 0.049676714 0.049963712 0.050827427 0.051297272 0.052335503 0.053124358 0.053735423 0.056047417 0.056995811 0.058374442 0.058903884 0.061972619 0.062043900 0.073266549 0.073688260 0.075559706 0.076987701 0.078110464 0.078407706 0.081829104 0.083441564 0.089896678 0.096947920 0.100041792 0.100850578 0.105016259 0.107955107 0.110916484 0.112427222 0.113988804 0.115618319 0.118091707 0.130811803 0.137371105 0.138979114 0.139846514 0.151119606 0.156314109 0.161992708 0.164811407 0.170102919 0.175072660 0.177131497 0.177978562 0.181493891 0.203147579 0.210416023 0.212685392 0.220366963 0.237265461 0.254053665 0.260096490 0.318803778 0.325403195 0.352445526 0.383244744 0.409306996 0.450394057 0.493570802 0.505827801 0.549740810 0.594548563 0.624398105 0.645273508 0.686505799 0.732704309 0.741818099 0.746158646 0.755283585 0.758445394 0.765121065 0.777851719 0.783822869 0.786990915 0.787859855 0.795841927 0.799597508 0.817594657 0.819131530 0.825486937 0.842881619 0.850066625 0.856468098 0.866396810 0.891684157 0.895430415 0.896783768 0.902914104 0.910540678 0.916710000 0.920498764 0.974558583 1.276567400 1.479384903</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.095951" y3="1.32441755" z3="3.14261684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95868242" y3="1.30309604" z3="2.44986357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43962081" y3="2.15979457" z3="2.83675126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.4908915" y3="1.55124417" z3="4.14862508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34293396" y3="-0.00550807" z3="3.11570466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49022383" y3="0.03944942" z3="3.81458389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90990549" y3="-0.15985888" z3="2.10753507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21315048" y3="-1.22051357" z3="3.45800987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58411828" y3="-2.13063687" z3="3.42015104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96736764" y3="-1.33433254" z3="2.65218378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95747132" y3="-1.18897652" z3="4.80207324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66979182" y3="-2.03122579" z3="4.81462572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55103456" y3="-0.25955035" z3="4.89096558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11241366" y3="-1.36944142" z3="6.07253545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37445045" y3="-0.45233536" z3="7.6669444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.73151068" y3="-1.31878895" z3="8.25249125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.45486187" y3="0.43315718" z3="8.3382521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12256378" y3="-0.62893438" z3="7.34447706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.69217078" y3="-0.72768" z3="8.29142399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4974633" y3="0.29630277" z3="6.86348555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.44793696" y3="-1.80785174" z3="6.42110518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.5465785" y3="-1.84686224" z3="6.26867198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.00519638" y3="-1.60926026" z3="5.43373946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.04899538" y3="-3.17475083" z3="6.90356867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23867673" y3="-3.93382867" z3="6.15034211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.15458914" y3="-3.16460717" z3="6.93609885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.50422921" y3="-3.59398139" z3="8.26471392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14047582" y3="-2.92890511" z3="9.06780133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.18856321" y3="-4.62087079" z3="8.52322281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61150228" y3="-3.56604495" z3="8.28219588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30727005" y3="-2.42258021" z3="6.73580018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27963756" y3="-0.31723573" z3="6.4774831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10239966" y3="0.52137838" z3="5.79633128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.96755378" y3="1.76285624" z3="9.80198994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.25892342" y3="1.6482829" z3="10.64379203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.96077314" y3="2.00798009" z3="10.22719127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63697617" y3="2.63158399" z3="9.20233893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.02025038" y3="0.49313337" z3="8.95060527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.41277267" y3="-0.34051047" z3="9.56149118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.7285463" y3="0.6402973" z3="8.11560186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.6670519" y3="0.08779434" z3="8.35554904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.74626405" y3="-0.90687533" z3="7.87758155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.90537886" y3="-0.01608638" z3="9.14921836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18487153" y3="1.09594925" z3="7.32405052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.89421703" y3="1.47036228" z3="6.3993264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27808219" y3="1.68141036" z3="7.60477776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.096,1.3244,3.1426;-3.9587,1.3031,2.4499;-2.4396,2.1598,2.8368;-3.4909,1.5512,4.1486;-2.3429,-.0055,3.1157;-1.4902,.0394,3.8146;-1.9099,-.1599,2.1075;-3.2132,-1.2205,3.458;-2.5841,-2.1306,3.4202;-3.9674,-1.3343,2.6522;-3.9575,-1.189,4.8021;-4.6698,-2.0312,4.8146;-4.551,-.2596,4.891;-3.1124,-1.3694,6.0725;-1.3745,-.4523,7.6669;-1.7315,-1.3188,8.2525;-1.4549,.4332,8.3383;.1226,-.6289,7.3445;.6922,-.7277,8.2914;.4975,.2963,6.8635;.4479,-1.8079,6.4211;1.5466,-1.8469,6.2687;-.0052,-1.6093,5.4337;-.049,-3.1748,6.9036;.2387,-3.9338,6.1503;-1.1546,-3.1646,6.9361;.5042,-3.594,8.2647;.1405,-2.9289,9.0678;.1886,-4.6209,8.5232;1.6115,-3.566,8.2822;-3.3073,-2.4226,6.7358;-2.2796,-.3172,6.4775;-2.1024,.5214,5.7963;-5.9676,1.7629,9.802;-5.2589,1.6483,10.6438;-6.9608,2.008,10.2272;-5.637,2.6316,9.2023;-6.0203,.4931,8.9506;-6.4128,-.3405,9.5615;-6.7285,.6403,8.1156;-4.6671,.0878,8.3555;-4.7463,-.9069,7.8776;-3.9054,-.0161,9.1492;-4.1849,1.0959,7.3241;-4.8942,1.4704,6.3993;-3.2781,1.6814,7.6048;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725714024162</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">0.002188461918 0.000496825710 0.034290082259 0.008512587803</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">-0.002103192 -0.000315717 0.000183996 0.000317455 0.000392056 0.000657205 0.000956343 0.001118435 0.001340274 0.001622384 0.002313846 0.002850463 0.004770852 0.005083758 0.005248417 0.005615773 0.005900795 0.007541877 0.007820060 0.009306906 0.010148145 0.010765043 0.012553128 0.015126053 0.019007511 0.019801441 0.023470602 0.024433552 0.028822375 0.032157160 0.033557559 0.034213157 0.035346728 0.037787633 0.042194421 0.043209638 0.046320735 0.047851162 0.049695671 0.049969077 0.050828676 0.051297886 0.052338505 0.053121883 0.053731029 0.056049382 0.056994656 0.058374065 0.058912290 0.061971639 0.062045189 0.073278463 0.073698904 0.075558379 0.076987615 0.078111135 0.078408030 0.081850399 0.083463489 0.089901412 0.096948479 0.100042682 0.100859373 0.105015963 0.107955882 0.110916824 0.112425766 0.113989089 0.115618488 0.118092842 0.130813198 0.137383917 0.138978617 0.139881741 0.151118728 0.156316509 0.161994422 0.164819225 0.170106082 0.175077846 0.177181559 0.177978963 0.181499064 0.203331152 0.210425268 0.212688405 0.220407248 0.237259860 0.254058799 0.260138107 0.318923743 0.325403886 0.352451700 0.383505259 0.409345316 0.450414442 0.493632756 0.505960475 0.549747647 0.594553847 0.624425258 0.645276134 0.686533461 0.732742628 0.741823722 0.746158730 0.755289887 0.758445356 0.765136577 0.777850441 0.783824285 0.787001108 0.787977160 0.795841388 0.799605112 0.817933338 0.819138446 0.825496103 0.843129839 0.850082649 0.856486635 0.866410941 0.891685605 0.895486615 0.896784887 0.902919809 0.910544615 0.916714163 0.920499369 0.974903283 1.276568651 1.479674559</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.0932366" y3="1.32568613" z3="3.1399616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95671077" y3="1.30322504" z3="2.4480416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43660315" y3="2.15984719" z3="2.83139465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48711035" y3="1.55495502" z3="4.14585891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34116472" y3="-0.0047376" z3="3.11537574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48848086" y3="0.04067597" z3="3.81426236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90802033" y3="-0.1611525" z3="2.10765531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21254813" y3="-1.2183018" z3="3.45924192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5843736" y3="-2.12897089" z3="3.4228893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96660064" y3="-1.33260849" z3="2.65337286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95734809" y3="-1.18437028" z3="4.80265001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6718327" y3="-2.0246774" z3="4.81584841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54878553" y3="-0.25337774" z3="4.89195805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11479277" y3="-1.36436303" z3="6.0741507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37221774" y3="-0.44634911" z3="7.664585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.73031563" y3="-1.31010433" z3="8.25361807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.44896553" y3="0.44115109" z3="8.33346933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12300956" y3="-0.62734111" z3="7.337815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.69558707" y3="-0.72487361" z3="8.28314786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.49823668" y3="0.29566341" z3="6.85271048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.44166254" y3="-1.80972358" z3="6.41668218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.54093227" y3="-1.85499887" z3="6.26335179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01178346" y3="-1.61066155" z3="5.42849537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.0615666" y3="-3.17304075" z3="6.90433434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2224927" y3="-3.93609708" z3="6.15378609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.16722663" y3="-3.15814831" z3="6.93777725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49084454" y3="-3.58949277" z3="8.26680356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13043739" y3="-2.91957933" z3="9.067486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.17078" y3="-4.61411798" z3="8.52959975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5984806" y3="-3.56629122" z3="8.2835155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.31861205" y3="-2.41310929" z3="6.74533988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2787152" y3="-0.31168878" z3="6.47605417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09857373" y3="0.52366143" z3="5.79288286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.97769189" y3="1.75352075" z3="9.79388026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.27254236" y3="1.64938989" z3="10.63989389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.96992845" y3="1.9987902" z3="10.21017331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64915008" y3="2.61540765" z3="9.18802847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.01259835" y3="0.47871438" z3="8.95130334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.39943457" y3="-0.35828235" z3="9.56339203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.71525617" y3="0.61326048" z3="8.10953786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.64846127" y3="0.08678208" z3="8.36892085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.71197397" y3="-0.91375262" z3="7.89968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.89071075" y3="-0.00097921" z3="9.16917622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17141878" y3="1.09301898" z3="7.33163602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.88846454" y3="1.46702401" z3="6.41112559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26321616" y3="1.68087411" z3="7.60702453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0932,1.3257,3.14;-3.9567,1.3032,2.448;-2.4366,2.1598,2.8314;-3.4871,1.555,4.1459;-2.3412,-.0047,3.1154;-1.4885,.0407,3.8143;-1.908,-.1612,2.1077;-3.2125,-1.2183,3.4592;-2.5844,-2.129,3.4229;-3.9666,-1.3326,2.6534;-3.9573,-1.1844,4.8027;-4.6718,-2.0247,4.8158;-4.5488,-.2534,4.892;-3.1148,-1.3644,6.0742;-1.3722,-.4463,7.6646;-1.7303,-1.3101,8.2536;-1.449,.4412,8.3335;.123,-.6273,7.3378;.6956,-.7249,8.2831;.4982,.2957,6.8527;.4417,-1.8097,6.4167;1.5409,-1.855,6.2634;-.0118,-1.6107,5.4285;-.0616,-3.173,6.9043;.2225,-3.9361,6.1538;-1.1672,-3.1581,6.9378;.4908,-3.5895,8.2668;.1304,-2.9196,9.0675;.1708,-4.6141,8.5296;1.5985,-3.5663,8.2835;-3.3186,-2.4131,6.7453;-2.2787,-.3117,6.4761;-2.0986,.5237,5.7929;-5.9777,1.7535,9.7939;-5.2725,1.6494,10.6399;-6.9699,1.9988,10.2102;-5.6492,2.6154,9.188;-6.0126,.4787,8.9513;-6.3994,-.3583,9.5634;-6.7153,.6133,8.1095;-4.6485,.0868,8.3689;-4.712,-.9138,7.8997;-3.8907,-.001,9.1692;-4.1714,1.093,7.3316;-4.8885,1.467,6.4111;-3.2632,1.6809,7.607;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725796601801</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">0.002484638729 0.000539586192 0.024859087748 0.008512826216</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">-0.002198551 -0.000497118 0.000181370 0.000302517 0.000472204 0.000699945 0.000863382 0.001150051 0.001342490 0.001622318 0.002313683 0.002850835 0.004790781 0.005128602 0.005250170 0.005639761 0.005902033 0.007623880 0.007876721 0.009316624 0.010216627 0.010846430 0.012835049 0.015132639 0.019012880 0.019869556 0.023502423 0.024460409 0.028823588 0.032167377 0.033640289 0.034265692 0.035511913 0.037791600 0.042195463 0.043210775 0.046418511 0.047928158 0.049734578 0.049986153 0.050828576 0.051298833 0.052340268 0.053122075 0.053729924 0.056049259 0.057007059 0.058375540 0.058906211 0.061980286 0.062046546 0.073343811 0.073752647 0.075558408 0.076987310 0.078110886 0.078407586 0.081848704 0.083470505 0.089910522 0.096949634 0.100047245 0.100875613 0.105016751 0.107958294 0.110916958 0.112427796 0.113989533 0.115618295 0.118095272 0.130816617 0.137438313 0.138980817 0.139912872 0.151118987 0.156326417 0.161994417 0.164830652 0.170115010 0.175080189 0.177264875 0.177979034 0.181501402 0.203426926 0.210423731 0.212688900 0.220423242 0.237313837 0.254091134 0.260139686 0.319101644 0.325403972 0.352468516 0.383887859 0.409397072 0.450444114 0.493709957 0.506206224 0.549768846 0.594561877 0.624436814 0.645279677 0.686555851 0.732845993 0.741829874 0.746159096 0.755293348 0.758445582 0.765146100 0.777852287 0.783827596 0.787011181 0.787993680 0.795841981 0.799610122 0.818154939 0.819156694 0.825503421 0.843513222 0.850101753 0.856497551 0.866433421 0.891687057 0.895507082 0.896788000 0.902937515 0.910578545 0.916713899 0.920499214 0.975289645 1.276676541 1.480132745</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.08969264" y3="1.32742101" z3="3.13916222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95342438" y3="1.30458388" z3="2.44751267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43221202" y3="2.16037986" z3="2.82886344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48281477" y3="1.5586692" z3="4.14504852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33925728" y3="-0.00398625" z3="3.11640648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48691679" y3="0.04122415" z3="3.8158346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90549983" y3="-0.1620801" z3="2.1091357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21292907" y3="-1.21596554" z3="3.46084577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58634493" y3="-2.12789772" z3="3.42605135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96657384" y3="-1.32991184" z3="2.65453865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95836101" y3="-1.17883649" z3="4.80420928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67423899" y3="-2.01806815" z3="4.81810777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54740531" y3="-0.24659998" z3="4.89324735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11327235" y3="-1.35984828" z3="6.07349344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37122059" y3="-0.44099865" z3="7.66424149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.72783796" y3="-1.30275594" z3="8.25685005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.44235594" y3="0.44817921" z3="8.33152935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12146579" y3="-0.62616164" z3="7.32890741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.6997042" y3="-0.72145164" z3="8.27090138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.49545695" y3="0.29443715" z3="6.8382451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.43125954" y3="-1.81293831" z3="6.41027727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.52832818" y3="-1.86077799" z3="6.2496638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0279237" y3="-1.6172586" z3="5.424999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.07309478" y3="-3.1725465" z3="6.90580881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.20781392" y3="-3.94007865" z3="6.1586514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.17856449" y3="-3.15475804" z3="6.94060629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47946673" y3="-3.58282684" z3="8.26991968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12025124" y3="-2.90863344" z3="9.06738868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1577765" y3="-4.60540554" z3="8.53800367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58685445" y3="-3.56102692" z3="8.28616293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30605264" y3="-2.41173489" z3="6.7364422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2839134" y3="-0.30572769" z3="6.48076435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10284241" y3="0.5287588" z3="5.79491341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.98371823" y3="1.74898477" z3="9.78348639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.28525851" y3="1.66050223" z3="10.63761056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.9877083" y3="1.98206355" z3="10.18955986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.66000056" y3="2.61244221" z3="9.1744566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.00011982" y3="0.46656936" z3="8.95006056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.38683854" y3="-0.36552298" z3="9.56591274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.69651609" y3="0.58982569" z3="8.10163846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.63194856" y3="0.07994065" z3="8.38042005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.68711488" y3="-0.92315586" z3="7.91796244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.87951275" y3="0.00286577" z3="9.18611501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1548035" y3="1.08385276" z3="7.34040933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.87278317" y3="1.46046306" z3="6.42233266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25327429" y3="1.67624737" z3="7.62119006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0897,1.3274,3.1392;-3.9534,1.3046,2.4475;-2.4322,2.1604,2.8289;-3.4828,1.5587,4.145;-2.3393,-.004,3.1164;-1.4869,.0412,3.8158;-1.9055,-.1621,2.1091;-3.2129,-1.216,3.4608;-2.5863,-2.1279,3.4261;-3.9666,-1.3299,2.6545;-3.9584,-1.1788,4.8042;-4.6742,-2.0181,4.8181;-4.5474,-.2466,4.8932;-3.1133,-1.3598,6.0735;-1.3712,-.441,7.6642;-1.7278,-1.3028,8.2569;-1.4424,.4482,8.3315;.1215,-.6262,7.3289;.6997,-.7215,8.2709;.4955,.2944,6.8382;.4313,-1.8129,6.4103;1.5283,-1.8608,6.2497;-.0279,-1.6173,5.425;-.0731,-3.1725,6.9058;.2078,-3.9401,6.1587;-1.1786,-3.1548,6.9406;.4795,-3.5828,8.2699;.1203,-2.9086,9.0674;.1578,-4.6054,8.538;1.5869,-3.561,8.2862;-3.3061,-2.4117,6.7364;-2.2839,-.3057,6.4808;-2.1028,.5288,5.7949;-5.9837,1.749,9.7835;-5.2853,1.6605,10.6376;-6.9877,1.9821,10.1896;-5.66,2.6124,9.1745;-6.0001,.4666,8.9501;-6.3868,-.3655,9.5659;-6.6965,.5898,8.1016;-4.6319,.0799,8.3804;-4.6871,-.9232,7.918;-3.8795,.0029,9.1861;-4.1548,1.0839,7.3404;-4.8728,1.4605,6.4223;-3.2533,1.6762,7.6212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725869563534</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">0.005169420318 0.000789572632 0.031598664936 0.008512175132</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">-0.002196183 -0.000855936 0.000180922 0.000310386 0.000476484 0.000692912 0.001051699 0.001160656 0.001342902 0.001622306 0.002315396 0.002851090 0.004831015 0.005140913 0.005262311 0.005649549 0.005902453 0.007672574 0.007916597 0.009316349 0.010250135 0.010898419 0.013100772 0.015152114 0.019017959 0.019977198 0.023541808 0.024491874 0.028822541 0.032170139 0.033734149 0.034375633 0.035601324 0.037807496 0.042198363 0.043214195 0.046464433 0.047990305 0.049773532 0.050010363 0.050828934 0.051301496 0.052341620 0.053122274 0.053728314 0.056048415 0.057023635 0.058380504 0.058906615 0.061994317 0.062048951 0.073386239 0.073845054 0.075557329 0.076987550 0.078110998 0.078407659 0.081848428 0.083492509 0.089909730 0.096950478 0.100047100 0.100902829 0.105019561 0.107968382 0.110917227 0.112436129 0.113989762 0.115618265 0.118100915 0.130817930 0.137494073 0.138985314 0.139909744 0.151118350 0.156344278 0.161997483 0.164859111 0.170125842 0.175099121 0.177281383 0.177979598 0.181518380 0.203685473 0.210421338 0.212689694 0.220504101 0.237375161 0.254107989 0.260148209 0.319416641 0.325404188 0.352508278 0.384306553 0.409430295 0.450483298 0.493740059 0.506322539 0.549799655 0.594563218 0.624468832 0.645282871 0.686614955 0.732945161 0.741845547 0.746160053 0.755295331 0.758446344 0.765158206 0.777855060 0.783835435 0.787017726 0.787996671 0.795841549 0.799620140 0.818202603 0.819175120 0.825529169 0.843777129 0.850156973 0.856559541 0.866481961 0.891687033 0.895615121 0.896791911 0.902970158 0.910608397 0.916725663 0.920499457 0.976352686 1.276787244 1.481439341</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.08504729" y3="1.33122243" z3="3.14209491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94675042" y3="1.31111028" z3="2.44835102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42567224" y3="2.16334372" z3="2.83508206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48044575" y3="1.56116714" z3="4.14701279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33666319" y3="-0.00131891" z3="3.11898863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48519087" y3="0.04172845" z3="3.8194933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90174023" y3="-0.15929886" z3="2.11235583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21278373" y3="-1.21189331" z3="3.46108401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58804904" y3="-2.12493941" z3="3.42518849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96630097" y3="-1.32320589" z3="2.65445086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95869593" y3="-1.1753742" z3="4.80373249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67635143" y3="-2.01296642" z3="4.8167945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5455101" y3="-0.24159073" z3="4.89556129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11624743" y3="-1.35744581" z3="6.07362255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37097582" y3="-0.43705046" z3="7.66197551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.72713493" y3="-1.29712236" z3="8.25738405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43659351" y3="0.4528601" z3="8.32833938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.1191345" y3="-0.626601" z3="7.31860081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7030851" y3="-0.71892414" z3="8.25737413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.49135093" y3="0.29126214" z3="6.82158932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.42115775" y3="-1.81790561" z3="6.40337846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.517628" y3="-1.86905134" z3="6.23682508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.04310283" y3="-1.6256221" z3="5.41926792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.08260763" y3="-3.17424547" z3="6.90820744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.19668492" y3="-3.9462679" z3="6.16519588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.18758526" y3="-3.15610631" z3="6.94519393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47196327" y3="-3.5763623" z3="8.27381517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.11473157" y3="-2.89656615" z3="9.06762732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1492802" y3="-4.59690335" z3="8.548721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57953987" y3="-3.55598787" z3="8.28837301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.31496459" y3="-2.40817902" z3="6.742326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28827607" y3="-0.29863301" z3="6.48195468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10393637" y3="0.53222476" z3="5.79487536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.99371458" y3="1.74391031" z3="9.7715825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.29751216" y3="1.66813498" z3="10.6276967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.99586648" y3="1.97577049" z3="10.17219674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67494641" y3="2.60281319" z3="9.15471433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.99327489" y3="0.45440275" z3="8.95044825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.37289609" y3="-0.37986406" z3="9.57144209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.68576291" y3="0.5619764" z3="8.09646863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.61466255" y3="0.07815724" z3="8.39341279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.65551622" y3="-0.93193074" z3="7.93969277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.86657948" y3="0.01661554" z3="9.20600628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.14017722" y3="1.07706403" z3="7.34583555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.86818566" y3="1.45117494" z3="6.43073446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23880466" y3="1.67687405" z3="7.62281996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.085,1.3312,3.1421;-3.9468,1.3111,2.4484;-2.4257,2.1633,2.8351;-3.4804,1.5612,4.147;-2.3367,-.0013,3.119;-1.4852,.0417,3.8195;-1.9017,-.1593,2.1124;-3.2128,-1.2119,3.4611;-2.588,-2.1249,3.4252;-3.9663,-1.3232,2.6545;-3.9587,-1.1754,4.8037;-4.6764,-2.013,4.8168;-4.5455,-.2416,4.8956;-3.1162,-1.3574,6.0736;-1.371,-.4371,7.662;-1.7271,-1.2971,8.2574;-1.4366,.4529,8.3283;.1191,-.6266,7.3186;.7031,-.7189,8.2574;.4914,.2913,6.8216;.4212,-1.8179,6.4034;1.5176,-1.8691,6.2368;-.0431,-1.6256,5.4193;-.0826,-3.1742,6.9082;.1967,-3.9463,6.1652;-1.1876,-3.1561,6.9452;.472,-3.5764,8.2738;.1147,-2.8966,9.0676;.1493,-4.5969,8.5487;1.5795,-3.556,8.2884;-3.315,-2.4082,6.7423;-2.2883,-.2986,6.482;-2.1039,.5322,5.7949;-5.9937,1.7439,9.7716;-5.2975,1.6681,10.6277;-6.9959,1.9758,10.1722;-5.6749,2.6028,9.1547;-5.9933,.4544,8.9504;-6.3729,-.3799,9.5714;-6.6858,.562,8.0965;-4.6147,.0782,8.3934;-4.6555,-.9319,7.9397;-3.8666,.0166,9.206;-4.1402,1.0771,7.3458;-4.8682,1.4512,6.4307;-3.2388,1.6769,7.6228;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725929435145</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">0.003593091739 0.000732243502 0.026649358574 0.008512519134</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">-0.002283725 -0.000879934 0.000188502 0.000308211 0.000479401 0.000740704 0.001045418 0.001154746 0.001352176 0.001729735 0.002315523 0.002852059 0.004891360 0.005140957 0.005294418 0.005649537 0.005915606 0.007693665 0.007942470 0.009316721 0.010302362 0.010918703 0.013279691 0.015163426 0.019019006 0.020083246 0.023612017 0.024512565 0.028830842 0.032174066 0.033802838 0.034565101 0.035678827 0.037836265 0.042209737 0.043216798 0.046494416 0.048028119 0.049807522 0.050049984 0.050829276 0.051303186 0.052341341 0.053128425 0.053728221 0.056053713 0.057058101 0.058389774 0.058978271 0.062037889 0.062059910 0.073424628 0.074002808 0.075559746 0.076986990 0.078111159 0.078409985 0.081851048 0.083496140 0.089910490 0.096951325 0.100047355 0.100930781 0.105023149 0.107983124 0.110917553 0.112446124 0.113989902 0.115618604 0.118110639 0.130820583 0.137644530 0.139008759 0.139909238 0.151118239 0.156424093 0.161997354 0.164886386 0.170149966 0.175114486 0.177288298 0.177979395 0.181522974 0.203776106 0.210454499 0.212697080 0.220501186 0.237560656 0.254286749 0.260145849 0.319823084 0.325411992 0.352563606 0.384869581 0.409453305 0.450486235 0.493777605 0.506430761 0.549860707 0.594563342 0.624468195 0.645283551 0.686627049 0.733088685 0.741857288 0.746162495 0.755296563 0.758447596 0.765159287 0.777891843 0.783856944 0.787033137 0.787998180 0.795841712 0.799623551 0.818201691 0.819179974 0.825543460 0.844344692 0.850197005 0.856609388 0.866539050 0.891687231 0.895633045 0.896821146 0.903024156 0.910624894 0.916732615 0.920505964 0.977189966 1.277547071 1.482362883</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.07999582" y3="1.33521815" z3="3.14601858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94141149" y3="1.31612135" z3="2.45108753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41852912" y3="2.16667304" z3="2.83928311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47597331" y3="1.56566859" z3="4.15127505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33400632" y3="0.00128834" z3="3.12320645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48351839" y3="0.04247654" z3="3.82525838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89756203" y3="-0.15676758" z3="2.11707747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.213409" y3="-1.20794752" z3="3.46286067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59079896" y3="-2.12263265" z3="3.42699803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96600881" y3="-1.31675328" z3="2.654948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96110851" y3="-1.17040696" z3="4.80501353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67947767" y3="-2.00752544" z3="4.8170757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5462039" y3="-0.23594239" z3="4.89667966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11689581" y3="-1.35408025" z3="6.07324689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.37143046" y3="-0.43307419" z3="7.66148216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.72442407" y3="-1.29204873" z3="8.26028766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43102519" y3="0.45777615" z3="8.3273097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11561114" y3="-0.62519527" z3="7.30695868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.70662143" y3="-0.71279745" z3="8.24177367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4841379" y3="0.28997286" z3="6.80221595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.41050437" y3="-1.82179098" z3="6.39612912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.5065044" y3="-1.87566525" z3="6.22421312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05853807" y3="-1.63355866" z3="5.41301319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.09386843" y3="-3.17486411" z3="6.91194853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.18196377" y3="-3.95290975" z3="6.17355484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.19954433" y3="-3.15366885" z3="6.9514295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4643006" y3="-3.56805181" z3="8.27886917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.10966594" y3="-2.8822634" z3="9.0688174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14139823" y3="-4.58661101" z3="8.56197962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57213953" y3="-3.54828594" z3="8.29028706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30312001" y3="-2.40974203" z3="6.73175696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29696385" y3="-0.293129" z3="6.48842119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1139709" y3="0.53868012" z3="5.79982836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-5.99325848" y3="1.74124348" z3="9.75616051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.29862166" y3="1.68383324" z3="10.61634379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.00248572" y3="1.96642989" z3="10.149939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.68134204" y3="2.5940702" z3="9.12806497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.98135727" y3="0.44178374" z3="8.95158299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.35993867" y3="-0.38425196" z3="9.58090879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.67101466" y3="0.53717764" z3="8.09439044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.60297978" y3="0.06627943" z3="8.40081637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.6437448" y3="-0.94232823" z3="7.95223297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.85864213" y3="0.00935781" z3="9.21500188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12721925" y3="1.06524437" z3="7.35224063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.85248584" y3="1.4438814" z3="6.43923484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23594135" y3="1.66957257" z3="7.64066612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.08,1.3352,3.146;-3.9414,1.3161,2.4511;-2.4185,2.1667,2.8393;-3.476,1.5657,4.1513;-2.334,.0013,3.1232;-1.4835,.0425,3.8253;-1.8976,-.1568,2.1171;-3.2134,-1.2079,3.4629;-2.5908,-2.1226,3.427;-3.966,-1.3168,2.6549;-3.9611,-1.1704,4.805;-4.6795,-2.0075,4.8171;-4.5462,-.2359,4.8967;-3.1169,-1.3541,6.0732;-1.3714,-.4331,7.6615;-1.7244,-1.292,8.2603;-1.431,.4578,8.3273;.1156,-.6252,7.307;.7066,-.7128,8.2418;.4841,.29,6.8022;.4105,-1.8218,6.3961;1.5065,-1.8757,6.2242;-.0585,-1.6336,5.413;-.0939,-3.1749,6.9119;.182,-3.9529,6.1736;-1.1995,-3.1537,6.9514;.4643,-3.5681,8.2789;.1097,-2.8823,9.0688;.1414,-4.5866,8.562;1.5721,-3.5483,8.2903;-3.3031,-2.4097,6.7318;-2.297,-.2931,6.4884;-2.114,.5387,5.7998;-5.9933,1.7412,9.7562;-5.2986,1.6838,10.6163;-7.0025,1.9664,10.1499;-5.6813,2.5941,9.1281;-5.9814,.4418,8.9516;-6.3599,-.3843,9.5809;-6.671,.5372,8.0944;-4.603,.0663,8.4008;-4.6437,-.9423,7.9522;-3.8586,.0094,9.215;-4.1272,1.0652,7.3522;-4.8525,1.4439,6.4392;-3.2359,1.6696,7.6407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725975056728</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">0.004821528415 0.000793243631 0.029167974996 0.008511008945</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">-0.002416700 -0.001078795 0.000197059 0.000315769 0.000504471 0.000751025 0.001098052 0.001229441 0.001459539 0.002002228 0.002316149 0.002857237 0.004945581 0.005153736 0.005381677 0.005659568 0.005919914 0.007725587 0.007965668 0.009349479 0.010350070 0.010933266 0.013341933 0.015171409 0.019018892 0.020163737 0.023653422 0.024514375 0.028840218 0.032174824 0.033833384 0.034746668 0.035699361 0.037841984 0.042227122 0.043220098 0.046493877 0.048024314 0.049821488 0.050068783 0.050829967 0.051304699 0.052345480 0.053140187 0.053730402 0.056076373 0.057088342 0.058394249 0.059096272 0.062047936 0.062116713 0.073427398 0.074096014 0.075561304 0.076986667 0.078113295 0.078420988 0.081856166 0.083502502 0.089976500 0.096951260 0.100053082 0.100950275 0.105036498 0.108001493 0.110917964 0.112444600 0.113992985 0.115621759 0.118131145 0.130821821 0.137790268 0.139028442 0.139910049 0.151118056 0.156451012 0.161998573 0.164906849 0.170164366 0.175147186 0.177311051 0.177979298 0.181531957 0.203894344 0.210557627 0.212698802 0.220502460 0.237633636 0.254458185 0.260196105 0.320169035 0.325440440 0.352601923 0.385445268 0.409462189 0.450486394 0.493783047 0.506440080 0.549888580 0.594566493 0.624469911 0.645285485 0.686629575 0.733194997 0.741885252 0.746163463 0.755312979 0.758448422 0.765160688 0.778002841 0.783885141 0.787035786 0.788000863 0.795847807 0.799629974 0.818313975 0.819183900 0.825569374 0.844568049 0.850247256 0.856681388 0.866607912 0.891687646 0.895649681 0.896842632 0.903069875 0.910819044 0.916752987 0.920512094 0.978135074 1.278954728 1.483085466</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.07513186" y3="1.3410407" z3="3.15130831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.93412317" y3="1.32725445" z3="2.45398242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41074717" y3="2.17139185" z3="2.85013903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47375688" y3="1.56849627" z3="4.15565575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33275596" y3="0.00518854" z3="3.12575572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48244619" y3="0.04234164" z3="3.8281634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89622643" y3="-0.15202562" z3="2.11965375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21565178" y3="-1.20209656" z3="3.46249267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59578127" y3="-2.1184435" z3="3.42425875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96889645" y3="-1.3069509" z3="2.65478114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96272532" y3="-1.16567023" z3="4.80474634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68292996" y3="-2.00121967" z3="4.81604898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54530805" y3="-0.22969246" z3="4.90087882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11887416" y3="-1.35222701" z3="6.07165407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.36977615" y3="-0.43216086" z3="7.65864243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.72203587" y3="-1.28993121" z3="8.25947389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42299066" y3="0.45881518" z3="8.32408952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11475593" y3="-0.62966863" z3="7.29623329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.71167092" y3="-0.71428658" z3="8.22753258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.48237779" y3="0.28237048" z3="6.78509488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.40163527" y3="-1.83128318" z3="6.38954011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.49445174" y3="-1.88439532" z3="6.20750904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07592137" y3="-1.65003557" z3="5.41035961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.09631887" y3="-3.18105145" z3="6.91543001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1796442" y3="-3.96231653" z3="6.18127069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.20045766" y3="-3.16358945" z3="6.95732786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46442135" y3="-3.56392054" z3="8.28400794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1076762" y3="-2.87640023" z3="9.07050954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14654652" y3="-4.58121448" z3="8.57252928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57096808" y3="-3.53920314" z3="8.29487168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30579037" y3="-2.40844971" z3="6.73116867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3016882" y3="-0.28677021" z3="6.49027348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11434223" y3="0.54096497" z3="5.80075847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.00673927" y3="1.74126423" z3="9.74459723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.31648812" y3="1.69909227" z3="10.60858234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.01973224" y3="1.96049412" z3="10.13192161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69901428" y3="2.59233572" z3="9.11060047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.97674395" y3="0.43309813" z3="8.95152304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.34801034" y3="-0.3928326" z3="9.58788381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.66441695" y3="0.51095223" z3="8.09039556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.58935433" y3="0.06724377" z3="8.41227151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.61457683" y3="-0.95079319" z3="7.97325911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.84745191" y3="0.02825897" z3="9.23336101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11709039" y3="1.05912504" z3="7.35481384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.8551616" y3="1.43284418" z3="6.44397444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22866061" y3="1.67451231" z3="7.63856217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0751,1.341,3.1513;-3.9341,1.3273,2.454;-2.4107,2.1714,2.8501;-3.4738,1.5685,4.1557;-2.3328,.0052,3.1258;-1.4824,.0423,3.8282;-1.8962,-.152,2.1197;-3.2157,-1.2021,3.4625;-2.5958,-2.1184,3.4243;-3.9689,-1.307,2.6548;-3.9627,-1.1657,4.8047;-4.6829,-2.0012,4.816;-4.5453,-.2297,4.9009;-3.1189,-1.3522,6.0717;-1.3698,-.4322,7.6586;-1.722,-1.2899,8.2595;-1.423,.4588,8.3241;.1148,-.6297,7.2962;.7117,-.7143,8.2275;.4824,.2824,6.7851;.4016,-1.8313,6.3895;1.4945,-1.8844,6.2075;-.0759,-1.65,5.4104;-.0963,-3.1811,6.9154;.1796,-3.9623,6.1813;-1.2005,-3.1636,6.9573;.4644,-3.5639,8.284;.1077,-2.8764,9.0705;.1465,-4.5812,8.5725;1.571,-3.5392,8.2949;-3.3058,-2.4084,6.7312;-2.3017,-.2868,6.4903;-2.1143,.541,5.8008;-6.0067,1.7413,9.7446;-5.3165,1.6991,10.6086;-7.0197,1.9605,10.1319;-5.699,2.5923,9.1106;-5.9767,.4331,8.9515;-6.348,-.3928,9.5879;-6.6644,.511,8.0904;-4.5894,.0672,8.4123;-4.6146,-.9508,7.9733;-3.8475,.0283,9.2334;-4.1171,1.0591,7.3548;-4.8552,1.4328,6.444;-3.2287,1.6745,7.6386;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726010698238</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">0.006475086817 0.000839140564 0.028255980805 0.008511532258</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">-0.002552315 -0.001007814 0.000226453 0.000317484 0.000529752 0.000777407 0.001098113 0.001229716 0.001506926 0.002256987 0.002508095 0.002858722 0.004961209 0.005153382 0.005450507 0.005706422 0.005926741 0.007732706 0.007972510 0.009380373 0.010380124 0.010948679 0.013343732 0.015170127 0.019021351 0.020182209 0.023675668 0.024516367 0.028843875 0.032175068 0.033835616 0.034775749 0.035698061 0.037841828 0.042234083 0.043223008 0.046513553 0.048056050 0.049822338 0.050068335 0.050830294 0.051304627 0.052356275 0.053153347 0.053737409 0.056114519 0.057112261 0.058395164 0.059307453 0.062053314 0.062226156 0.073427093 0.074123219 0.075568653 0.076987223 0.078114255 0.078449889 0.081883707 0.083500355 0.090141616 0.096951374 0.100065988 0.100955897 0.105055526 0.108022633 0.110918157 0.112451458 0.114000592 0.115627593 0.118162512 0.130822990 0.137933785 0.139074166 0.139908878 0.151118601 0.156450969 0.162001186 0.164908133 0.170169514 0.175161072 0.177389537 0.177985821 0.181529689 0.203873820 0.210832341 0.212702517 0.220552356 0.237807323 0.254805865 0.260479953 0.320343384 0.325538004 0.352602779 0.385652457 0.409464109 0.450491656 0.493783592 0.506440098 0.549891704 0.594586691 0.624547939 0.645312947 0.686642735 0.733196208 0.741911273 0.746163960 0.755370261 0.758448602 0.765172558 0.778425584 0.783913762 0.787035931 0.788004376 0.795895970 0.799638236 0.818465189 0.819216749 0.825587620 0.844644889 0.850278721 0.856715758 0.866651777 0.891691689 0.895701067 0.896879073 0.903095860 0.910835041 0.916787431 0.920532355 0.978643259 1.281397878 1.483345987</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.07052356" y3="1.34761607" z3="3.15727856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.92699328" y3="1.33762223" z3="2.45647009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.40290218" y3="2.17743296" z3="2.86064956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47205766" y3="1.57313626" z3="4.16120977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.3312162" y3="0.01003804" z3="3.13059878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48181047" y3="0.04413693" z3="3.8343819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89347512" y3="-0.14642104" z3="2.12484149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21755972" y3="-1.19583357" z3="3.46388401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60041507" y3="-2.11392463" z3="3.42267625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97127122" y3="-1.29602972" z3="2.65595608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96432811" y3="-1.16115206" z3="4.80651468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68556439" y3="-1.99585215" z3="4.81617452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54506636" y3="-0.22451192" z3="4.90489998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11971174" y3="-1.35012525" z3="6.07245589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.36939489" y3="-0.42943036" z3="7.65793031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71907428" y3="-1.28573572" z3="8.26271283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.41579779" y3="0.46272182" z3="8.32270627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11133746" y3="-0.62992771" z3="7.28282789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.71632646" y3="-0.70834496" z3="8.20939851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.47369911" y3="0.27873731" z3="6.76231354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.39086223" y3="-1.83770209" z3="6.3817588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.48396326" y3="-1.8939427" z3="6.19251209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09377013" y3="-1.66220351" z3="5.40374725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1045857" y3="-3.18446907" z3="6.9223763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.16775992" y3="-3.97308076" z3="6.19373151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.20972659" y3="-3.16503526" z3="6.96926719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46369613" y3="-3.55562182" z3="8.29107317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.11517408" y3="-2.85519574" z3="9.0722963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.13967891" y3="-4.56999326" z3="8.59346618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57294118" y3="-3.5383954" z3="8.29436854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30090611" y3="-2.40945685" z3="6.72710831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30849644" y3="-0.28239457" z3="6.49615871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12215521" y3="0.54645552" z3="5.80563022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.00868301" y3="1.73744678" z3="9.72832752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.31878116" y3="1.7093867" z3="10.59246299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.0203492" y3="1.95638417" z3="10.11264014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70739007" y3="2.58099621" z3="9.08234449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.96941402" y3="0.42232842" z3="8.95183848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.33784233" y3="-0.39845243" z3="9.59587681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.65366106" y3="0.48777621" z3="8.08792991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.58061351" y3="0.05766364" z3="8.41760738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.60868362" y3="-0.95673106" z3="7.98286627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.84395896" y3="0.01968396" z3="9.23900327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10686781" y3="1.04822203" z3="7.35834017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.84150588" y3="1.42400106" z3="6.44871614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2248547" y3="1.66863352" z3="7.65055919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0705,1.3476,3.1573;-3.927,1.3376,2.4565;-2.4029,2.1774,2.8606;-3.4721,1.5731,4.1612;-2.3312,.01,3.1306;-1.4818,.0441,3.8344;-1.8935,-.1464,2.1248;-3.2176,-1.1958,3.4639;-2.6004,-2.1139,3.4227;-3.9713,-1.296,2.656;-3.9643,-1.1612,4.8065;-4.6856,-1.9959,4.8162;-4.5451,-.2245,4.9049;-3.1197,-1.3501,6.0725;-1.3694,-.4294,7.6579;-1.7191,-1.2857,8.2627;-1.4158,.4627,8.3227;.1113,-.6299,7.2828;.7163,-.7083,8.2094;.4737,.2787,6.7623;.3909,-1.8377,6.3818;1.484,-1.8939,6.1925;-.0938,-1.6622,5.4037;-.1046,-3.1845,6.9224;.1678,-3.9731,6.1937;-1.2097,-3.165,6.9693;.4637,-3.5556,8.2911;.1152,-2.8552,9.0723;.1397,-4.57,8.5935;1.5729,-3.5384,8.2944;-3.3009,-2.4095,6.7271;-2.3085,-.2824,6.4962;-2.1222,.5465,5.8056;-6.0087,1.7374,9.7283;-5.3188,1.7094,10.5925;-7.0203,1.9564,10.1126;-5.7074,2.581,9.0823;-5.9694,.4223,8.9518;-6.3378,-.3985,9.5959;-6.6537,.4878,8.0879;-4.5806,.0577,8.4176;-4.6087,-.9567,7.9829;-3.844,.0197,9.239;-4.1069,1.0482,7.3583;-4.8415,1.424,6.4487;-3.2249,1.6686,7.6506;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726041276208</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">0.005722283297 0.000780091438 0.027670469077 0.008510837865</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">-0.002920653 -0.001199882 0.000233885 0.000338610 0.000529695 0.000778535 0.001098130 0.001231196 0.001537090 0.002258971 0.002854946 0.003244927 0.004960250 0.005207904 0.005473744 0.005739387 0.005966383 0.007737271 0.007985663 0.009423924 0.010379683 0.010979339 0.013343791 0.015175862 0.019024300 0.020184809 0.023689464 0.024530961 0.028844432 0.032180479 0.033842126 0.034792444 0.035708698 0.037861651 0.042233208 0.043225361 0.046625463 0.048206740 0.049824117 0.050086469 0.050831229 0.051304842 0.052394855 0.053171274 0.053746828 0.056123434 0.057123877 0.058395276 0.059364741 0.062055834 0.062299816 0.073442945 0.074120438 0.075566133 0.076986364 0.078118311 0.078478023 0.081905331 0.083502234 0.090352812 0.096952615 0.100083100 0.100955479 0.105085436 0.108032921 0.110918309 0.112496062 0.114006334 0.115631327 0.118187408 0.130823340 0.137978482 0.139100327 0.139916406 0.151120789 0.156478237 0.162010784 0.164908617 0.170169506 0.175164654 0.177487558 0.177987295 0.181530433 0.203900797 0.211150009 0.212734071 0.220696664 0.237848718 0.254928478 0.260858180 0.320416474 0.325689666 0.352629021 0.385761635 0.409523845 0.450508820 0.493864999 0.506448728 0.549917157 0.594627546 0.624832768 0.645400739 0.686686665 0.733360821 0.741930203 0.746164253 0.755421136 0.758448724 0.765182958 0.779005155 0.783940510 0.787060525 0.788007528 0.796130888 0.799662858 0.818576456 0.819299308 0.825609852 0.844664971 0.850311560 0.856715330 0.866674021 0.891720266 0.895808527 0.896890803 0.903096195 0.910835559 0.916803088 0.920534648 0.978789878 1.283595741 1.483346477</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.06853969" y3="1.35388703" z3="3.16054523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.92577236" y3="1.34702472" z3="2.46024716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.39861532" y3="2.18245011" z3="2.86442708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46909509" y3="1.57897683" z3="4.16530802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33290702" y3="0.0143535" z3="3.13107633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48216277" y3="0.04529779" z3="3.83343698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89720344" y3="-0.14205386" z3="2.12441896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22182542" y3="-1.18963902" z3="3.4642838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60715907" y3="-2.10934295" z3="3.42052641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97732137" y3="-1.28673804" z3="2.65767602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96624217" y3="-1.15501571" z3="4.80830406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68832454" y3="-1.9889765" z3="4.81881575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54548926" y3="-0.21759831" z3="4.90932041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11955975" y3="-1.34560037" z3="6.07207211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.36302105" y3="-0.42785802" z3="7.65378809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71336613" y3="-1.28168089" z3="8.26135276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.40310475" y3="0.46540151" z3="8.31675984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11560392" y3="-0.63600712" z3="7.2734938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.72465814" y3="-0.71197647" z3="8.19764071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.47933786" y3="0.26864072" z3="6.74657522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.38720616" y3="-1.84966564" z3="6.37798429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.47882933" y3="-1.9092595" z3="6.18409015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10110703" y3="-1.67798268" z3="5.40135171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1091418" y3="-3.19206249" z3="6.92792087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15895348" y3="-3.98483537" z3="6.20279727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21378398" y3="-3.17038423" z3="6.97822466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46442399" y3="-3.5555174" z3="8.29651576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.11277506" y3="-2.86041143" z3="9.07729482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15475577" y3="-4.56922398" z3="8.59990689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56960834" y3="-3.52549334" z3="8.29770973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29951616" y3="-2.40445057" z3="6.72643321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30734668" y3="-0.27707893" z3="6.49597838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11830296" y3="0.54887272" z3="5.80401464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.02366414" y3="1.73591363" z3="9.7173921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.34101954" y3="1.72497532" z3="10.58951904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.04711921" y3="1.94295538" z3="10.09024064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72571332" y3="2.5780277" z3="9.06783629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.96447984" y3="0.41322981" z3="8.95097396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.32732771" y3="-0.40476524" z3="9.60048088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.64682969" y3="0.46409388" z3="8.08440746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.56990731" y3="0.05983979" z3="8.426373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.58101315" y3="-0.96299155" z3="8.00095582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.83381224" y3="0.04193134" z3="9.25339271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10112346" y3="1.04742889" z3="7.36079274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.84437198" y3="1.42059675" z3="6.45376998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22483148" y3="1.67316838" z3="7.6514625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0685,1.3539,3.1605;-3.9258,1.347,2.4602;-2.3986,2.1825,2.8644;-3.4691,1.579,4.1653;-2.3329,.0144,3.1311;-1.4822,.0453,3.8334;-1.8972,-.1421,2.1244;-3.2218,-1.1896,3.4643;-2.6072,-2.1093,3.4205;-3.9773,-1.2867,2.6577;-3.9662,-1.155,4.8083;-4.6883,-1.989,4.8188;-4.5455,-.2176,4.9093;-3.1196,-1.3456,6.0721;-1.363,-.4279,7.6538;-1.7134,-1.2817,8.2614;-1.4031,.4654,8.3168;.1156,-.636,7.2735;.7247,-.712,8.1976;.4793,.2686,6.7466;.3872,-1.8497,6.378;1.4788,-1.9093,6.1841;-.1011,-1.678,5.4014;-.1091,-3.1921,6.9279;.159,-3.9848,6.2028;-1.2138,-3.1704,6.9782;.4644,-3.5555,8.2965;.1128,-2.8604,9.0773;.1548,-4.5692,8.5999;1.5696,-3.5255,8.2977;-3.2995,-2.4045,6.7264;-2.3073,-.2771,6.496;-2.1183,.5489,5.804;-6.0237,1.7359,9.7174;-5.341,1.725,10.5895;-7.0471,1.943,10.0902;-5.7257,2.578,9.0678;-5.9645,.4132,8.951;-6.3273,-.4048,9.6005;-6.6468,.4641,8.0844;-4.5699,.0598,8.4264;-4.581,-.963,8.001;-3.8338,.0419,9.2534;-4.1011,1.0474,7.3608;-4.8444,1.4206,6.4538;-3.2248,1.6732,7.6515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726056668118</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">0.002825180196 0.000774525097 0.027199480054 0.008512258553</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">-0.003238973 -0.001203912 0.000234136 0.000345349 0.000538783 0.000778567 0.001104225 0.001232610 0.001568714 0.002271124 0.002855194 0.003636881 0.004978098 0.005453225 0.005561887 0.005734809 0.006005371 0.007735864 0.007998302 0.009446091 0.010417180 0.010990948 0.013344755 0.015174864 0.019025893 0.020185711 0.023693304 0.024540018 0.028846715 0.032193658 0.033876105 0.035085162 0.035781700 0.037918539 0.042270684 0.043233049 0.046819697 0.048382166 0.049830765 0.050132235 0.050831835 0.051305197 0.052405320 0.053173768 0.053753326 0.056124634 0.057120825 0.058395940 0.059368757 0.062056555 0.062332270 0.073489434 0.074196409 0.075563818 0.076988677 0.078118459 0.078495270 0.081917589 0.083506094 0.090442197 0.096953007 0.100090053 0.100955643 0.105104041 0.108041133 0.110918837 0.112548348 0.114007111 0.115630830 0.118189561 0.130823843 0.137973039 0.139139951 0.139948578 0.151122211 0.156715406 0.162109744 0.164932880 0.170178023 0.175171524 0.177515732 0.177987496 0.181564139 0.204058345 0.211463406 0.212781152 0.220742851 0.237894819 0.254987780 0.261321116 0.320415672 0.325833584 0.352779264 0.385854624 0.409705772 0.450739691 0.494256383 0.506452241 0.550080569 0.594702090 0.625457013 0.645509080 0.686702983 0.733996514 0.741945171 0.746164681 0.755431730 0.758449183 0.765188139 0.779494078 0.783946117 0.787098710 0.788007515 0.796514444 0.799722017 0.818599629 0.819317091 0.825638155 0.845121224 0.850354989 0.856739081 0.866676378 0.891742393 0.896087061 0.896909170 0.903096083 0.910909479 0.916805950 0.920534627 0.978838992 1.284085205 1.483362326</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.06759626" y3="1.36130132" z3="3.16711363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.92263413" y3="1.35861899" z3="2.46450083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.39597561" y3="2.18974077" z3="2.87629459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47048734" y3="1.5828084" z3="4.17130279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33387173" y3="0.02083394" z3="3.13457849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48297766" y3="0.04879493" z3="3.83695689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.89834932" y3="-0.13395358" z3="2.12763646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22466555" y3="-1.18248364" z3="3.46488231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61193602" y3="-2.10325546" z3="3.41727755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98142086" y3="-1.27542623" z3="2.65897208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96741236" y3="-1.15089388" z3="4.80974345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.69015166" y3="-1.98428346" z3="4.81901409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54536291" y3="-0.21312213" z3="4.91474814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11968504" y3="-1.34407394" z3="6.07191454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.39707181" y3="0.46754664" z3="8.3163687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11153023" y3="-0.63941372" z3="7.26451583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.72716858" y3="-0.71194916" z3="8.18468552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.47283377" y3="0.26202118" z3="6.7308255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37518215" y3="-1.857342" z3="6.37283631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.46372599" y3="-1.9148352" z3="6.16698105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11183285" y3="-3.19690142" z3="6.93452491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15384311" y3="-3.99306363" z3="6.21275307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21544284" y3="-3.17854621" z3="6.99072368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4690652" y3="-3.55141602" z3="8.30263668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12584873" y3="-2.84258289" z3="9.07863819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57881008" y3="-3.53301592" z3="8.29661629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29508715" y3="-2.40531219" z3="6.7228883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.3137645" y3="-0.27248393" z3="6.50130196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.12153924" y3="0.55169882" z3="5.80783256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.03216335" y3="1.73385689" z3="9.69996819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.34978864" y3="1.73507683" z3="10.56994897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.05056613" y3="1.94019918" z3="10.07180591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74125213" y3="2.57114264" z3="9.04063681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95938552" y3="0.40513495" z3="8.94832182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.31681727" y3="-0.4117176" z3="9.60465514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.63733981" y3="0.4400189" z3="8.07679035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5575201" y3="0.05748746" z3="8.43421658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.56296886" y3="-0.96646101" z3="8.01480801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.82812954" y3="0.04605905" z3="9.26476138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.08848217" y3="1.03921839" z3="7.36333732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.83507609" y3="1.40976943" z3="6.45677968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21232798" y3="1.67343427" z3="7.65294359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0676,1.3613,3.1671;-3.9226,1.3586,2.4645;-2.396,2.1897,2.8763;-3.4705,1.5828,4.1713;-2.3339,.0208,3.1346;-1.483,.0488,3.837;-1.8983,-.134,2.1276;-3.2247,-1.1825,3.4649;-2.6119,-2.1033,3.4173;-3.9814,-1.2754,2.659;-3.9674,-1.1509,4.8097;-4.6902,-1.9843,4.819;-4.5454,-.2131,4.9147;-3.1197,-1.3441,6.0719;-1.3638,-.4265,7.6542;-1.7129,-1.2787,8.2648;-1.3971,.4675,8.3164;.1115,-.6394,7.2645;.7272,-.7119,8.1847;.4728,.262,6.7308;.3752,-1.8573,6.3728;1.4637,-1.9148,6.167;-.1243,-1.6935,5.4009;-.1118,-3.1969,6.9345;.1538,-3.9931,6.2128;-1.2154,-3.1785,6.9907;.4691,-3.5514,8.3026;.1258,-2.8426,9.0786;.1481,-4.5631,8.62;1.5788,-3.533,8.2966;-3.2951,-2.4053,6.7229;-2.3138,-.2725,6.5013;-2.1215,.5517,5.8078;-6.0322,1.7339,9.7;-5.3498,1.7351,10.5699;-7.0506,1.9402,10.0718;-5.7413,2.5711,9.0406;-5.9594,.4051,8.9483;-6.3168,-.4117,9.6047;-6.6373,.44,8.0768;-4.5575,.0575,8.4342;-4.563,-.9665,8.0148;-3.8281,.0461,9.2648;-4.0885,1.0392,7.3633;-4.8351,1.4098,6.4568;-3.2123,1.6734,7.6529;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726082990147</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">0.003381956715 0.000705157792 0.029129424111 0.008511865431</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">-0.003679178 -0.001138343 0.000236585 0.000345390 0.000544359 0.000779547 0.001128040 0.001236553 0.001567935 0.002292936 0.002855188 0.003738528 0.004975294 0.005454236 0.005714897 0.005879632 0.006206903 0.007743543 0.007997243 0.009448841 0.010491014 0.010990378 0.013345586 0.015197767 0.019059988 0.020195487 0.023698121 0.024539248 0.028853041 0.032206441 0.033894424 0.035431282 0.035958607 0.037947643 0.042357245 0.043247795 0.047000579 0.048529770 0.049838909 0.050197812 0.050832921 0.051305087 0.052415113 0.053173134 0.053753423 0.056165381 0.057128159 0.058396529 0.059414746 0.062057024 0.062326763 0.073521861 0.074363256 0.075565714 0.076994703 0.078123394 0.078503121 0.081915817 0.083504755 0.090442145 0.096953161 0.100090852 0.100956234 0.105111708 0.108046692 0.110918981 0.112576292 0.114007762 0.115636506 0.118190579 0.130825378 0.138029494 0.139174777 0.139966115 0.151122711 0.157029588 0.162275726 0.164967393 0.170182879 0.175196440 0.177514554 0.177988167 0.181616907 0.204064083 0.211669421 0.212836201 0.220739307 0.237900554 0.254989411 0.261420013 0.320416607 0.325912654 0.352884354 0.386188195 0.409989198 0.451190423 0.494960274 0.506453166 0.550260329 0.594787183 0.625917387 0.645601341 0.686709940 0.734812152 0.741961461 0.746165041 0.755431942 0.758449221 0.765198923 0.779612855 0.783954772 0.787115682 0.788017479 0.796876288 0.799782476 0.818642091 0.819323525 0.825655727 0.846127790 0.850411838 0.856870338 0.866678012 0.891744325 0.896156133 0.896924705 0.903097154 0.910993072 0.916830319 0.920534998 0.978852650 1.284082306 1.483371828</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.0699609" y3="1.36691847" z3="3.16864468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.9259484" y3="1.36578127" z3="2.46714239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.39783594" y3="2.19515176" z3="2.87769712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47101046" y3="1.58784302" z3="4.17392032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.33739688" y3="0.02588779" z3="3.13343416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48451851" y3="0.05297307" z3="3.83335963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.90480363" y3="-0.1287606" z3="2.12520744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22805981" y3="-1.17701909" z3="3.46574733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61607198" y3="-2.09817805" z3="3.4160397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98693194" y3="-1.26921478" z3="2.66175352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96772913" y3="-1.14544994" z3="4.81241915">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54517789" y3="-0.20755976" z3="4.91874038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11868505" y3="-1.33824525" z3="6.07366171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.35500163" y3="-0.42318217" z3="7.64984355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70662299" y3="-1.27144561" z3="8.26482741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.38171782" y3="0.47354683" z3="8.3087738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11782755" y3="-0.64486561" z3="7.25546356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.73617566" y3="-0.71538888" z3="8.17368574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.48089227" y3="0.25230877" z3="6.71587523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37305891" y3="-1.86921176" z3="6.36946875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11849531" y3="-3.20451662" z3="6.94204489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.14036053" y3="-4.0070602" z3="6.22369788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.222808" y3="-3.17936024" z3="7.00358971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46953796" y3="-3.55252268" z3="8.30841234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12987177" y3="-2.8440044" z3="9.08404281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15776039" y3="-4.56188691" z3="8.6290238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57622575" y3="-3.52845106" z3="8.29607075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29819792" y3="-2.39680157" z3="6.72901076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30832853" y3="-0.26746894" z3="6.49998855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11545076" y3="0.55533452" z3="5.80463139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.04832191" y3="1.72835582" z3="9.69021286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.37665876" y3="1.7457928" z3="10.57067206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.07969555" y3="1.92114584" z3="10.04762864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76028551" y3="2.56479079" z3="9.02950749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95254227" y3="0.39591784" z3="8.94546093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.3072943" y3="-0.41944276" z3="9.60271584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.6244051" y3="0.42083392" z3="8.07077914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.54654064" y3="0.06024048" z3="8.44050959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.54230441" y3="-0.96406815" z3="8.02795456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.82193843" y3="0.06142557" z3="9.27482798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07973836" y3="1.04159243" z3="7.36696392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.82818071" y3="1.41473598" z3="6.46417021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20886807" y3="1.6746285" z3="7.65893343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.07,1.3669,3.1686;-3.9259,1.3658,2.4671;-2.3978,2.1952,2.8777;-3.471,1.5878,4.1739;-2.3374,.0259,3.1334;-1.4845,.053,3.8334;-1.9048,-.1288,2.1252;-3.2281,-1.177,3.4657;-2.6161,-2.0982,3.416;-3.9869,-1.2692,2.6618;-3.9677,-1.1454,4.8124;-4.6908,-1.9786,4.8232;-4.5452,-.2076,4.9187;-3.1187,-1.3382,6.0737;-1.355,-.4232,7.6498;-1.7066,-1.2714,8.2648;-1.3817,.4735,8.3088;.1178,-.6449,7.2555;.7362,-.7154,8.1737;.4809,.2523,6.7159;.3731,-1.8692,6.3695;1.462,-1.9347,6.1598;-.1293,-1.7074,5.3983;-.1185,-3.2045,6.942;.1404,-4.0071,6.2237;-1.2228,-3.1794,7.0036;.4695,-3.5525,8.3084;.1299,-2.844,9.084;.1578,-4.5619,8.629;1.5762,-3.5285,8.2961;-3.2982,-2.3968,6.729;-2.3083,-.2675,6.5;-2.1155,.5553,5.8046;-6.0483,1.7284,9.6902;-5.3767,1.7458,10.5707;-7.0797,1.9211,10.0476;-5.7603,2.5648,9.0295;-5.9525,.3959,8.9455;-6.3073,-.4194,9.6027;-6.6244,.4208,8.0708;-4.5465,.0602,8.4405;-4.5423,-.9641,8.028;-3.8219,.0614,9.2748;-4.0797,1.0416,7.367;-4.8282,1.4147,6.4642;-3.2089,1.6746,7.6589;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726093418904</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">0.003573390232 0.000696896469 0.037186605786 0.008512021040</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">-0.003664389 -0.001205660 0.000236943 0.000355605 0.000549484 0.000783954 0.001130340 0.001236050 0.001574362 0.002294629 0.002861280 0.003769427 0.004973812 0.005467544 0.005713768 0.006017446 0.006209876 0.007743479 0.008039075 0.009466489 0.010546774 0.011129772 0.013389480 0.015450142 0.019235486 0.020235672 0.023696588 0.024545051 0.028853887 0.032209816 0.033896421 0.035522803 0.036021488 0.037966928 0.042442391 0.043262399 0.047058923 0.048530886 0.049839473 0.050192692 0.050833857 0.051307051 0.052414419 0.053185119 0.053780091 0.056193754 0.057161142 0.058396567 0.059504013 0.062060532 0.062365111 0.073543710 0.074521175 0.075573327 0.077005822 0.078124150 0.078503517 0.081918578 0.083505839 0.090449964 0.096954943 0.100090318 0.100965676 0.105112632 0.108053072 0.110919426 0.112591978 0.114008666 0.115643233 0.118194467 0.130826795 0.138136296 0.139181904 0.139988584 0.151128401 0.157405712 0.162364793 0.165007006 0.170184792 0.175208809 0.177515847 0.177987958 0.181648575 0.204060578 0.211753583 0.212833397 0.220931230 0.237935672 0.254987869 0.261452742 0.320439243 0.325910997 0.352890132 0.387424184 0.409989835 0.451366721 0.495419589 0.506462059 0.550315616 0.594815204 0.625926346 0.645607906 0.686725762 0.735002221 0.741974965 0.746166450 0.755437060 0.758450018 0.765202602 0.779645578 0.783954615 0.787117109 0.788047261 0.796896931 0.799791931 0.818805122 0.819413111 0.825661818 0.847230330 0.850446024 0.856975338 0.866678629 0.891744273 0.896246901 0.896943498 0.903109344 0.911025599 0.916865520 0.920535245 0.978890560 1.284783082 1.483437844</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.07340186" y3="1.37318195" z3="3.1717025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.93316981" y3="1.3712852" z3="2.47429621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.40239078" y3="2.20132669" z3="2.87654265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46999805" y3="1.59469639" z3="4.17896889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34123172" y3="0.03195305" z3="3.13370731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48609956" y3="0.05850303" z3="3.83101071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.91166539" y3="-0.12219161" z3="2.12403022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23114592" y3="-1.17111682" z3="3.46761033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61909157" y3="-2.09214516" z3="3.41604444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99165028" y3="-1.26287069" z3="2.66517003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96826534" y3="-1.14067895" z3="4.81567625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.69118135" y3="-1.97382455" z3="4.82711802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5455654" y3="-0.20283626" z3="4.92396255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11645035" y3="-1.33451698" z3="6.07484826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.34914492" y3="-0.42139135" z3="7.64760289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70125825" y3="-1.26638088" z3="8.26606242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.3702116" y3="0.4771665" z3="8.30368698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12132949" y3="-0.65032225" z3="7.24918728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.74325563" y3="-0.71877359" z3="8.16527365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.48581372" y3="0.24277698" z3="6.70373582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36855038" y3="-1.8792263" z3="6.36777399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45547711" y3="-1.94740417" z3="6.15381819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13763338" y3="-1.72040085" z3="5.39805334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12370791" y3="-3.20973059" z3="6.94796773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12873165" y3="-4.01532115" z3="6.23172879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22706221" y3="-3.18165227" z3="7.01440753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47009615" y3="-3.55394297" z3="8.31304655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13599144" y3="-2.84002418" z3="9.08696242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15382933" y3="-4.56174706" z3="8.64128171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5782775" y3="-3.53515611" z3="8.29532325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29401589" y3="-2.39262517" z3="6.72907617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30483194" y3="-0.26577128" z3="6.49964526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11233042" y3="0.55661148" z3="5.80394816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.06360147" y3="1.72087981" z3="9.67578047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.39472085" y3="1.74369252" z3="10.55425021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.09094947" y3="1.90800004" z3="10.03244162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78116165" y3="2.5580113" z3="9.01226098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95244229" y3="0.38820448" z3="8.93887271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30135296" y3="-0.42866243" z3="9.59871651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61781629" y3="0.39945137" z3="8.05735952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5354284" y3="0.0672678" z3="8.45005164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.5051178" y3="-0.968387" z3="8.04757019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.81502464" y3="0.09134666" z3="9.29268422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07332882" y3="1.04646907" z3="7.37236046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.82628694" y3="1.41693291" z3="6.47064395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19658571" y3="1.67979958" z3="7.65562528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0734,1.3732,3.1717;-3.9332,1.3713,2.4743;-2.4024,2.2013,2.8765;-3.47,1.5947,4.179;-2.3412,.032,3.1337;-1.4861,.0585,3.831;-1.9117,-.1222,2.124;-3.2311,-1.1711,3.4676;-2.6191,-2.0921,3.416;-3.9917,-1.2629,2.6652;-3.9683,-1.1407,4.8157;-4.6912,-1.9738,4.8271;-4.5456,-.2028,4.924;-3.1165,-1.3345,6.0748;-1.3491,-.4214,7.6476;-1.7013,-1.2664,8.2661;-1.3702,.4772,8.3037;.1213,-.6503,7.2492;.7433,-.7188,8.1653;.4858,.2428,6.7037;.3686,-1.8792,6.3678;1.4555,-1.9474,6.1538;-.1376,-1.7204,5.3981;-.1237,-3.2097,6.948;.1287,-4.0153,6.2317;-1.2271,-3.1817,7.0144;.4701,-3.5539,8.313;.136,-2.84,9.087;.1538,-4.5617,8.6413;1.5783,-3.5352,8.2953;-3.294,-2.3926,6.7291;-2.3048,-.2658,6.4996;-2.1123,.5566,5.8039;-6.0636,1.7209,9.6758;-5.3947,1.7437,10.5543;-7.0909,1.908,10.0324;-5.7812,2.558,9.0123;-5.9524,.3882,8.9389;-6.3014,-.4287,9.5987;-6.6178,.3995,8.0574;-4.5354,.0673,8.4501;-4.5051,-.9684,8.0476;-3.815,.0913,9.2927;-4.0733,1.0465,7.3724;-4.8263,1.4169,6.4706;-3.1966,1.6798,7.6556;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726083491621</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">0.004942888345 0.000928048216 0.030759677868 0.008512557151</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">-0.004614978 -0.002229095 0.000237958 0.000374845 0.000551762 0.000790770 0.001134758 0.001280636 0.001605883 0.002295372 0.002859390 0.003796324 0.004984366 0.005463264 0.005732405 0.006194884 0.006316645 0.007749144 0.008229253 0.009518330 0.010539207 0.011555427 0.013585408 0.016069068 0.019562484 0.020983519 0.023743566 0.024599829 0.028855466 0.032212596 0.033897789 0.035538227 0.036042495 0.037977583 0.042449857 0.043264901 0.047057511 0.048533511 0.049839534 0.050194033 0.050836203 0.051312794 0.052437213 0.053225271 0.053971191 0.056192255 0.057202590 0.058396877 0.059730594 0.062063865 0.062609650 0.073554822 0.074813294 0.075574977 0.077012267 0.078123377 0.078503186 0.081968578 0.083564413 0.090561201 0.096962140 0.100090149 0.100984374 0.105112614 0.108053326 0.110920332 0.112602834 0.114009412 0.115645972 0.118195938 0.130826684 0.138417873 0.139182999 0.140036164 0.151134484 0.157499943 0.162374203 0.165022451 0.170184951 0.175208264 0.177514215 0.177988085 0.181653550 0.204093522 0.211842190 0.212833138 0.221125348 0.238052076 0.254982929 0.261452681 0.320461651 0.325911926 0.352890250 0.389787957 0.410036098 0.451381507 0.495948575 0.506638019 0.550334985 0.594860132 0.626528768 0.645607740 0.686736089 0.735014659 0.741998099 0.746168072 0.755438716 0.758452714 0.765206096 0.779982701 0.783961032 0.787125585 0.788059208 0.796920486 0.799795618 0.819167926 0.820407054 0.825661719 0.848132786 0.850476732 0.857087575 0.866680924 0.891745292 0.896290366 0.896958895 0.903112380 0.911077785 0.916876500 0.920535136 0.978943464 1.285059592 1.483720090</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.07538087" y3="1.3800622" z3="3.18231828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.93279341" y3="1.38145846" z3="2.48269954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.40445276" y3="2.20960618" z3="2.89333931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47478777" y3="1.59642358" z3="4.18901657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34230689" y3="0.03951805" z3="3.13970781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.48787154" y3="0.06360297" z3="3.83785283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.91149301" y3="-0.11044581" z3="2.13014287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23195228" y3="-1.16517369" z3="3.46773637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61979699" y3="-2.08590748" z3="3.4123051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99220071" y3="-1.25339345" z3="2.66474527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96963087" y3="-1.14091153" z3="4.81541082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.69170883" y3="-1.9747653" z3="4.82365579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5473519" y3="-0.20380074" z3="4.9278251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11851758" y3="-1.33730638" z3="6.07395692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.3528281" y3="-0.42265915" z3="7.64885776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70304162" y3="-1.2673365" z3="8.26909632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.37078602" y3="0.47570931" z3="8.30505313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.11516704" y3="-0.65269335" z3="7.24301278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.74297508" y3="-0.71815402" z3="8.1555017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.47551449" y3="0.23873834" z3="6.6922924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35615186" y3="-1.88446883" z3="6.3641308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44137298" y3="-1.95164865" z3="6.13980959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15997895" y3="-1.730784" z3="5.39859153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12834049" y3="-3.21369602" z3="6.95463735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1221761" y3="-4.02185345" z3="6.24079759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23124257" y3="-3.18821054" z3="7.02674328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47480173" y3="-3.54918169" z3="8.3181706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14243529" y3="-2.83574655" z3="9.09118358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16918114" y3="-4.55568169" z3="8.65081077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58056069" y3="-3.52268038" z3="8.29413656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29358539" y3="-2.39791799" z3="6.72598471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.31244465" y3="-0.26396585" z3="6.50424555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.11692669" y3="0.55647391" z3="5.80736878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.062575" y3="1.72611023" z3="9.6572638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.39347532" y3="1.7735809" z3="10.54165273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.09955742" y3="1.90530887" z3="10.00459626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78769746" y3="2.55464339" z3="8.98150131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9387353" y3="0.38123532" z3="8.93773775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28789372" y3="-0.43000951" z3="9.60462487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60241728" y3="0.38234646" z3="8.05524203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.52354978" y3="0.0587165" z3="8.45269955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.50523652" y3="-0.96797828" z3="8.05073189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80891281" y3="0.07561432" z3="9.29365039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05733517" y3="1.03548706" z3="7.37276187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.81309426" y3="1.40856007" z3="6.47246382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18440529" y3="1.67363096" z3="7.66182461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0754,1.3801,3.1823;-3.9328,1.3815,2.4827;-2.4045,2.2096,2.8933;-3.4748,1.5964,4.189;-2.3423,.0395,3.1397;-1.4879,.0636,3.8379;-1.9115,-.1104,2.1301;-3.232,-1.1652,3.4677;-2.6198,-2.0859,3.4123;-3.9922,-1.2534,2.6647;-3.9696,-1.1409,4.8154;-4.6917,-1.9748,4.8237;-4.5474,-.2038,4.9278;-3.1185,-1.3373,6.074;-1.3528,-.4227,7.6489;-1.703,-1.2673,8.2691;-1.3708,.4757,8.3051;.1152,-.6527,7.243;.743,-.7182,8.1555;.4755,.2387,6.6923;.3562,-1.8845,6.3641;1.4414,-1.9516,6.1398;-.16,-1.7308,5.3986;-.1283,-3.2137,6.9546;.1222,-4.0219,6.2408;-1.2312,-3.1882,7.0267;.4748,-3.5492,8.3182;.1424,-2.8357,9.0912;.1692,-4.5557,8.6508;1.5806,-3.5227,8.2941;-3.2936,-2.3979,6.726;-2.3124,-.264,6.5042;-2.1169,.5565,5.8074;-6.0626,1.7261,9.6573;-5.3935,1.7736,10.5417;-7.0996,1.9053,10.0046;-5.7877,2.5546,8.9815;-5.9387,.3812,8.9377;-6.2879,-.43,9.6046;-6.6024,.3823,8.0552;-4.5235,.0587,8.4527;-4.5052,-.968,8.0507;-3.8089,.0756,9.2937;-4.0573,1.0355,7.3728;-4.8131,1.4086,6.4725;-3.1844,1.6736,7.6618;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726098575048</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">0.004672181524 0.000954219348 0.028200839268 0.008511934834</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">-0.007765325 -0.000864909 0.000240739 0.000373668 0.000597136 0.000842443 0.001173992 0.001282222 0.001665912 0.002308257 0.002863747 0.003893706 0.004986944 0.005486273 0.005759068 0.006231566 0.006447302 0.007764122 0.008328257 0.009514555 0.010561823 0.011691073 0.013742641 0.016216468 0.019572739 0.022471951 0.023997239 0.024757341 0.028864759 0.032233815 0.033899938 0.035538877 0.036226405 0.038229539 0.042456047 0.043269311 0.047064731 0.048532978 0.049841462 0.050195584 0.050850446 0.051315581 0.052445418 0.053242431 0.054249933 0.056192752 0.057196297 0.058398094 0.059856254 0.062066308 0.062772756 0.073559196 0.075245169 0.075575109 0.077011685 0.078154047 0.078504504 0.082119403 0.083802562 0.090770210 0.096969662 0.100090343 0.100987799 0.105114119 0.108053913 0.110921032 0.112601987 0.114010015 0.115648237 0.118198262 0.130827092 0.138546682 0.139186165 0.140231759 0.151134898 0.157526278 0.162395019 0.165021895 0.170185614 0.175209815 0.177524698 0.178000152 0.181661603 0.204105186 0.211996201 0.212848561 0.221112688 0.238043815 0.255082346 0.261543694 0.320462934 0.325944554 0.352918854 0.392187764 0.410040629 0.451436025 0.496909740 0.507207213 0.550412634 0.594955476 0.627883089 0.645641532 0.686737353 0.735162890 0.742044010 0.746168181 0.755446772 0.758453728 0.765206360 0.780276349 0.783986976 0.787138769 0.788104882 0.797144558 0.799836304 0.819244359 0.822129270 0.825663414 0.848370368 0.850537245 0.857177699 0.866681268 0.891785591 0.896461913 0.896982102 0.903114634 0.911260605 0.916878724 0.920540598 0.978987000 1.285059856 1.484019503</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.08293822" y3="1.38554711" z3="3.18744789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.9435829" y3="1.3877625" z3="2.49180056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.41384051" y3="2.21614372" z3="2.89713079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47781868" y3="1.59957987" z3="4.19656701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.34892323" y3="0.04577763" z3="3.13853899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49073525" y3="0.06945335" z3="3.83218338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.92318565" y3="-0.10226833" z3="2.12639919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2359257" y3="-1.16032191" z3="3.46921061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62276557" y3="-2.08021001" z3="3.41087394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99883482" y3="-1.24933646" z3="2.6687427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96978418" y3="-1.13764054" z3="4.81933352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.69069793" y3="-1.97261665" z3="4.82916719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54839379" y3="-0.20125933" z3="4.93399948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11645526" y3="-1.33242904" z3="6.07664336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.34257036" y3="-0.42076083" z3="7.6445597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69525502" y3="-1.26212255" z3="8.26820027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.3537777" y3="0.48006667" z3="8.29807555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12358257" y3="-0.65890137" z3="7.23504636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75277095" y3="-0.72197625" z3="8.14626753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.48641065" y3="0.22855292" z3="6.67947504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35936447" y3="-1.89645824" z3="6.3620549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44339511" y3="-1.96815446" z3="6.13502161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15830931" y3="-1.74665185" z3="5.39738964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12711318" y3="-3.22115831" z3="6.96084434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11728792" y3="-4.03474967" z3="6.25006484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22977433" y3="-3.19056207" z3="7.03759767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47945088" y3="-3.55265212" z3="8.32321968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15954304" y3="-2.8243058" z3="9.09225196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15823915" y3="-4.5550238" z3="8.66835983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58881307" y3="-3.54333896" z3="8.29153905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29381605" y3="-2.38987486" z3="6.73282359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30677729" y3="-0.25995146" z3="6.50379859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.10912728" y3="0.55766675" z3="5.80408091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.08086572" y3="1.72014584" z3="9.64816016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.42167616" y3="1.76671734" z3="10.53470867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.11883072" y3="1.89357505" z3="9.99043094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80444823" y3="2.5503477" z3="8.97578168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.94188602" y3="0.37877837" z3="8.9280278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28913552" y3="-0.43393303" z3="9.59300511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.59833741" y3="0.37328281" z3="8.04134299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51883772" y3="0.06692687" z3="8.45552301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.48401264" y3="-0.96588224" z3="8.0608416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.8103285" y3="0.09876518" z3="9.30461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04945438" y3="1.04024634" z3="7.37460126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.80326101" y3="1.41681455" z3="6.47535576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18135043" y3="1.67684576" z3="7.66678959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0829,1.3855,3.1874;-3.9436,1.3878,2.4918;-2.4138,2.2161,2.8971;-3.4778,1.5996,4.1966;-2.3489,.0458,3.1385;-1.4907,.0695,3.8322;-1.9232,-.1023,2.1264;-3.2359,-1.1603,3.4692;-2.6228,-2.0802,3.4109;-3.9988,-1.2493,2.6687;-3.9698,-1.1376,4.8193;-4.6907,-1.9726,4.8292;-4.5484,-.2013,4.934;-3.1165,-1.3324,6.0766;-1.3426,-.4208,7.6446;-1.6953,-1.2621,8.2682;-1.3538,.4801,8.2981;.1236,-.6589,7.235;.7528,-.722,8.1463;.4864,.2286,6.6795;.3594,-1.8965,6.3621;1.4434,-1.9682,6.135;-.1583,-1.7467,5.3974;-.1271,-3.2212,6.9608;.1173,-4.0347,6.2501;-1.2298,-3.1906,7.0376;.4795,-3.5527,8.3232;.1595,-2.8243,9.0923;.1582,-4.555,8.6684;1.5888,-3.5433,8.2915;-3.2938,-2.3899,6.7328;-2.3068,-.26,6.5038;-2.1091,.5577,5.8041;-6.0809,1.7201,9.6482;-5.4217,1.7667,10.5347;-7.1188,1.8936,9.9904;-5.8044,2.5503,8.9758;-5.9419,.3788,8.928;-6.2891,-.4339,9.593;-6.5983,.3733,8.0413;-4.5188,.0669,8.4555;-4.484,-.9659,8.0608;-3.8103,.0988,9.3046;-4.0495,1.0402,7.3746;-4.8033,1.4168,6.4754;-3.1814,1.6768,7.6668;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726116766638</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">0.002452426391 0.000643583166 0.023595130678 0.008511039656</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">-0.007874694 -0.001024405 0.000243452 0.000373879 0.000652397 0.000852431 0.001165182 0.001309948 0.001667939 0.002403190 0.002864227 0.004128867 0.004989150 0.005515861 0.005754419 0.006406265 0.006830502 0.007797818 0.008340535 0.009544714 0.010559923 0.011685230 0.013763789 0.016208158 0.019589685 0.022556321 0.024021759 0.024755059 0.028869049 0.032281672 0.033899718 0.035538604 0.036257765 0.038399053 0.042485756 0.043284440 0.047081432 0.048532470 0.049842942 0.050208153 0.050850596 0.051315163 0.052444824 0.053241064 0.054283350 0.056191323 0.057198485 0.058398852 0.059865417 0.062066192 0.062753760 0.073566169 0.075271741 0.075604740 0.077010748 0.078179701 0.078504322 0.082130697 0.083813542 0.090784962 0.096969500 0.100091140 0.100992090 0.105114657 0.108055696 0.110923716 0.112618653 0.114009967 0.115648362 0.118198811 0.130827083 0.138536814 0.139189289 0.140244979 0.151149543 0.157889375 0.162471110 0.165031508 0.170185561 0.175209836 0.177524141 0.178008286 0.181676893 0.204134694 0.212071321 0.213011356 0.221433468 0.238071477 0.255116745 0.261625686 0.320519400 0.326061164 0.353086081 0.392107113 0.410370502 0.451599432 0.497353638 0.507268539 0.550604046 0.595065590 0.628018830 0.645752098 0.686773001 0.735383395 0.742080280 0.746172549 0.755452361 0.758453820 0.765206557 0.780309764 0.784021186 0.787237163 0.788270314 0.797634404 0.799928087 0.819279721 0.822137944 0.825669513 0.848526344 0.850538207 0.857181475 0.866681609 0.891800786 0.896464790 0.896997046 0.903141320 0.911257034 0.916881208 0.920544371 0.979011582 1.285335065 1.484041893</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09273502" y3="1.39318827" z3="3.19348155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95794244" y3="1.39409993" z3="2.50296877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42654776" y3="2.22536139" z3="2.89906993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48204901" y3="1.60551888" z3="4.20558219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.35691863" y3="0.05450358" z3="3.13883054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49484365" y3="0.07865239" z3="3.8278138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.93637786" y3="-0.09141597" z3="2.12400268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24037374" y3="-1.15375448" z3="3.47210853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62574558" y3="-2.07243805" z3="3.40994633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00638764" y3="-1.24307281" z3="2.67457456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96932743" y3="-1.13458523" z3="4.82499683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68924529" y3="-1.97049521" z3="4.83575908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54859964" y3="-0.19900035" z3="4.94367194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11178766" y3="-1.33005887" z3="6.07924521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33509539" y3="-0.41896852" z3="7.64322795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68827689" y3="-1.25677128" z3="8.27129047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34017307" y3="0.48394049" z3="8.29372245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12849787" y3="-0.66492624" z3="7.22909133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76122069" y3="-0.72647847" z3="8.13822721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4926715" y3="0.21848282" z3="6.66777062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35666843" y3="-1.90728252" z3="6.36125675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44044995" y3="-1.9842467" z3="6.13198003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1630886" y3="-1.76002257" z3="5.39676525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13186248" y3="-3.2278552" z3="6.9678514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10943422" y3="-4.04425342" z3="6.26035571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2341869" y3="-3.19440528" z3="7.04647435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47845086" y3="-3.55450896" z3="8.33023664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1501467" y3="-2.83837269" z3="9.09988331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1752346" y3="-4.55782342" z3="8.67004228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58296986" y3="-3.5288497" z3="8.30181603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28670526" y3="-2.38705321" z3="6.73514553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.30198705" y3="-0.25817877" z3="6.50490304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.1041575" y3="0.55849266" z3="5.803736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09276078" y3="1.71515196" z3="9.6314635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.43930961" y3="1.77116339" z3="10.52242492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13085579" y3="1.88468192" z3="9.96683581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81928604" y3="2.54562927" z3="8.95663301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9387068" y3="0.373008" z3="8.91893578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28453799" y3="-0.44109372" z3="9.58404867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5869687" y3="0.35762527" z3="8.02496792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50801379" y3="0.07057919" z3="8.46072428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.46185544" y3="-0.9646246" z3="8.07201592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80706909" y3="0.11132151" z3="9.31486407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03820411" y3="1.04218575" z3="7.37715488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.7941852" y3="1.41755923" z3="6.47767831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16354564" y3="1.67984657" z3="7.6643129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0927,1.3932,3.1935;-3.9579,1.3941,2.503;-2.4265,2.2254,2.8991;-3.482,1.6055,4.2056;-2.3569,.0545,3.1388;-1.4948,.0787,3.8278;-1.9364,-.0914,2.124;-3.2404,-1.1538,3.4721;-2.6257,-2.0724,3.4099;-4.0064,-1.2431,2.6746;-3.9693,-1.1346,4.825;-4.6892,-1.9705,4.8358;-4.5486,-.199,4.9437;-3.1118,-1.3301,6.0792;-1.3351,-.419,7.6432;-1.6883,-1.2568,8.2713;-1.3402,.4839,8.2937;.1285,-.6649,7.2291;.7612,-.7265,8.1382;.4927,.2185,6.6678;.3567,-1.9073,6.3613;1.4404,-1.9842,6.132;-.1631,-1.76,5.3968;-.1319,-3.2279,6.9679;.1094,-4.0443,6.2604;-1.2342,-3.1944,7.0465;.4785,-3.5545,8.3302;.1501,-2.8384,9.0999;.1752,-4.5578,8.67;1.583,-3.5288,8.3018;-3.2867,-2.3871,6.7351;-2.302,-.2582,6.5049;-2.1042,.5585,5.8037;-6.0928,1.7152,9.6315;-5.4393,1.7712,10.5224;-7.1309,1.8847,9.9668;-5.8193,2.5456,8.9566;-5.9387,.373,8.9189;-6.2845,-.4411,9.584;-6.587,.3576,8.025;-4.508,.0706,8.4607;-4.4619,-.9646,8.072;-3.8071,.1113,9.3149;-4.0382,1.0422,7.3772;-4.7942,1.4176,6.4777;-3.1635,1.6798,7.6643;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726106327612</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">0.002799533986 0.000799690770 0.032187354638 0.008513940401</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">-0.007847469 -0.002205439 0.000248434 0.000408076 0.000655246 0.000886843 0.001213411 0.001376007 0.001671511 0.002623078 0.002864346 0.004264136 0.004993939 0.005512890 0.005791123 0.006472617 0.007651526 0.008036924 0.008404421 0.009627408 0.010575649 0.011689908 0.013771302 0.016224799 0.019628934 0.022558061 0.024020882 0.024763685 0.028876722 0.032354564 0.033899548 0.035577027 0.036376137 0.038480001 0.042492979 0.043299865 0.047185240 0.048623933 0.049844360 0.050211712 0.050850510 0.051315107 0.052443541 0.053240949 0.054280053 0.056191180 0.057199809 0.058398800 0.059862322 0.062065888 0.062845904 0.073583245 0.075293909 0.075618908 0.077010614 0.078188977 0.078504469 0.082129416 0.083822247 0.090784565 0.096971688 0.100091993 0.100999521 0.105114936 0.108060522 0.110928119 0.112668195 0.114010224 0.115648284 0.118198971 0.130827250 0.138552751 0.139207376 0.140254528 0.151165368 0.158287784 0.162651917 0.165031453 0.170186204 0.175215708 0.177537310 0.178008750 0.181765554 0.204202820 0.212112921 0.213362849 0.221796395 0.238062915 0.255115379 0.261645753 0.320606938 0.326303426 0.353451998 0.392156853 0.411167028 0.451857606 0.497649472 0.507363477 0.551019630 0.595242795 0.628118887 0.645938760 0.686831255 0.735921699 0.742212517 0.746186687 0.755459064 0.758454063 0.765208889 0.780493936 0.784063806 0.787392660 0.788350665 0.798242578 0.800147899 0.819382385 0.822142268 0.825683010 0.849051542 0.850556164 0.857185547 0.866681482 0.891808250 0.896471092 0.897045944 0.903155931 0.911287958 0.916882651 0.920553797 0.979107350 1.285341754 1.484096213</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1047418" y3="1.40025787" z3="3.20211845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.97248849" y3="1.40119701" z3="2.51521253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44239873" y3="2.23502746" z3="2.90779924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49056284" y3="1.60826879" z3="4.21616687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36532165" y3="0.06388575" z3="3.14007387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5005707" y3="0.08792509" z3="3.82541039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.94846659" y3="-0.07747581" z3="2.123392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.243691" y3="-1.14787756" z3="3.47268704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62645942" y3="-2.06444927" z3="3.40563297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01199213" y3="-1.23688785" z3="2.6775161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96879365" y3="-1.13529896" z3="4.82736598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68636609" y3="-1.97296577" z3="4.83759237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55030596" y3="-0.20161004" z3="4.95010767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10965317" y3="-1.33138474" z3="6.08012656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32887448" y3="-0.42222903" z3="7.64147345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68291679" y3="-1.25833432" z3="8.27040947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33298419" y3="0.48070016" z3="8.29039858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13340357" y3="-0.6705998" z3="7.2276043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76705095" y3="-0.73142245" z3="8.1360712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4973067" y3="0.21099864" z3="6.66456724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35826417" y3="-1.91396544" z3="6.36172522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44072337" y3="-1.99192773" z3="6.13047576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16389643" y3="-1.76739925" z3="5.39853251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13133344" y3="-3.23227559" z3="6.97103471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10738469" y3="-4.05100912" z3="6.26538286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23350751" y3="-3.19658666" z3="7.05025686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47833442" y3="-3.55708559" z3="8.33392972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15991532" y3="-2.82367301" z3="9.09948696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15709895" y3="-4.55795798" z3="8.68595482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58812188" y3="-3.54814529" z3="8.3002995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28897968" y3="-2.38631836" z3="6.74004075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2953802" y3="-0.26034013" z3="6.50296978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09649999" y3="0.55509416" z3="5.8012529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10221215" y3="1.71666697" z3="9.61422388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.45768254" y3="1.78901197" z3="10.51410867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15403272" y3="1.8724397" z3="9.93464845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83120957" y3="2.54544683" z3="8.93674126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92903829" y3="0.36775606" z3="8.91218333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27345601" y3="-0.44316205" z3="9.58104337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57294598" y3="0.34373422" z3="8.01611327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49627504" y3="0.07251147" z3="8.46463543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.4403325" y3="-0.96669146" z3="8.08618224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7983245" y3="0.12850238" z3="9.32379947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02779434" y3="1.04190166" z3="7.37693551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78545265" y3="1.418404" z3="6.47928344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15663163" y3="1.67779933" z3="7.6649213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1047,1.4003,3.2021;-3.9725,1.4012,2.5152;-2.4424,2.235,2.9078;-3.4906,1.6083,4.2162;-2.3653,.0639,3.1401;-1.5006,.0879,3.8254;-1.9485,-.0775,2.1234;-3.2437,-1.1479,3.4727;-2.6265,-2.0644,3.4056;-4.012,-1.2369,2.6775;-3.9688,-1.1353,4.8274;-4.6864,-1.973,4.8376;-4.5503,-.2016,4.9501;-3.1097,-1.3314,6.0801;-1.3289,-.4222,7.6415;-1.6829,-1.2583,8.2704;-1.333,.4807,8.2904;.1334,-.6706,7.2276;.7671,-.7314,8.1361;.4973,.211,6.6646;.3583,-1.914,6.3617;1.4407,-1.9919,6.1305;-.1639,-1.7674,5.3985;-.1313,-3.2323,6.971;.1074,-4.051,6.2654;-1.2335,-3.1966,7.0503;.4783,-3.5571,8.3339;.1599,-2.8237,9.0995;.1571,-4.558,8.686;1.5881,-3.5481,8.3003;-3.289,-2.3863,6.74;-2.2954,-.2603,6.503;-2.0965,.5551,5.8013;-6.1022,1.7167,9.6142;-5.4577,1.789,10.5141;-7.154,1.8724,9.9346;-5.8312,2.5454,8.9367;-5.929,.3678,8.9122;-6.2735,-.4432,9.581;-6.5729,.3437,8.0161;-4.4963,.0725,8.4646;-4.4403,-.9667,8.0862;-3.7983,.1285,9.3238;-4.0278,1.0419,7.3769;-4.7855,1.4184,6.4793;-3.1566,1.6778,7.6649;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726090140145</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">0.003560686196 0.001027390221 0.022641915518 0.008514026023</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">-0.007838138 -0.002586022 0.000261146 0.000402203 0.000662339 0.000937117 0.001265531 0.001444248 0.001669727 0.002861814 0.002977629 0.004284270 0.004995660 0.005520890 0.005794053 0.006466652 0.007780213 0.008247867 0.008810020 0.009619253 0.010593490 0.011688416 0.013769794 0.016246520 0.019649709 0.022653538 0.024034099 0.024800428 0.028904537 0.032404735 0.033900076 0.035688829 0.036821083 0.038573665 0.042495068 0.043308844 0.047389086 0.049163332 0.049866619 0.050479903 0.050850695 0.051315027 0.052446944 0.053243879 0.054378988 0.056190228 0.057201867 0.058399240 0.059862043 0.062065793 0.062868482 0.073579924 0.075603050 0.075642594 0.077010781 0.078205810 0.078510405 0.082177093 0.083865279 0.090795808 0.096979107 0.100101042 0.101006970 0.105115823 0.108062994 0.110928101 0.112690945 0.114014932 0.115648230 0.118201288 0.130827636 0.138553153 0.139263144 0.140256307 0.151182637 0.158641860 0.162882932 0.165032154 0.170186897 0.175224944 0.177564770 0.178031866 0.181972201 0.204702341 0.212114564 0.213741632 0.221873709 0.238435786 0.255428941 0.261756074 0.320636500 0.326662541 0.353874102 0.392451765 0.412336009 0.452056391 0.497664915 0.508397468 0.551469165 0.595423600 0.628366786 0.646077611 0.686901715 0.736278365 0.742400452 0.746202108 0.755473865 0.758455017 0.765211480 0.781430573 0.784107379 0.787534988 0.788360001 0.798663599 0.800386610 0.819554711 0.822146433 0.825690684 0.850085255 0.850757208 0.857216936 0.866689684 0.891834253 0.896617494 0.897160441 0.903154829 0.911696672 0.916898515 0.920553309 0.979239489 1.285341440 1.484198706</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1194032" y3="1.40641698" z3="3.20932714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.99119092" y3="1.40547761" z3="2.52747076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.46208632" y3="2.24445976" z3="2.91293865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50001391" y3="1.6107619" z3="4.22624706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37502079" y3="0.0731615" z3="3.13973437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50596432" y3="0.09912512" z3="3.81971771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96385225" y3="-0.06457666" z3="2.12002828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24687301" y3="-1.14282347" z3="3.47531131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62614297" y3="-2.05686612" z3="3.40495558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01788251" y3="-1.23463127" z3="2.68294998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96750774" y3="-1.13388532" z3="4.83279884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68257649" y3="-1.9738698" z3="4.84429018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55160307" y3="-0.20203301" z3="4.95768718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1053596" y3="-1.32823161" z3="6.08421772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31795122" y3="-0.42019667" z3="7.63946783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67506491" y3="-1.25227732" z3="8.27352446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31624973" y3="0.48716102" z3="8.28428319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.1434152" y3="-0.67672848" z3="7.22343946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77775014" y3="-0.73702448" z3="8.13140858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51170507" y3="0.20163428" z3="6.65650245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36130921" y3="-1.92532772" z3="6.36142699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44347436" y3="-2.00973189" z3="6.12793664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16160784" y3="-1.77994873" z3="5.39880105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13422998" y3="-3.23922336" z3="6.97718927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10039744" y3="-4.06264242" z3="6.27450646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23628305" y3="-3.19813143" z3="7.057962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47595508" y3="-3.56001482" z3="8.34061628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15887744" y3="-2.82982325" z3="9.10489686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16046688" y3="-4.55768261" z3="8.6916708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58219536" y3="-3.5482989" z3="8.30625309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28554046" y3="-2.38049211" z3="6.74703729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28694142" y3="-0.25956339" z3="6.50269875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08799588" y3="0.55409535" z3="5.79889242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11772484" y3="1.71109405" z3="9.59882149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48032446" y3="1.78309642" z3="10.49729076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.16094757" y3="1.86927812" z3="9.91619337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8447898" y3="2.5365445" z3="8.918933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93038069" y3="0.36393126" z3="8.903579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27101146" y3="-0.45000855" z3="9.57208217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56606105" y3="0.32802692" z3="8.00089892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48767175" y3="0.08114191" z3="8.46754108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.42298217" y3="-0.95387095" z3="8.08715395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80057911" y3="0.13644602" z3="9.32826134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01629086" y3="1.04842043" z3="7.38140502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77355512" y3="1.4266642" z3="6.48416741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13985453" y3="1.68142321" z3="7.66537211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1194,1.4064,3.2093;-3.9912,1.4055,2.5275;-2.4621,2.2445,2.9129;-3.5,1.6108,4.2262;-2.375,.0732,3.1397;-1.506,.0991,3.8197;-1.9639,-.0646,2.12;-3.2469,-1.1428,3.4753;-2.6261,-2.0569,3.405;-4.0179,-1.2346,2.6829;-3.9675,-1.1339,4.8328;-4.6826,-1.9739,4.8443;-4.5516,-.202,4.9577;-3.1054,-1.3282,6.0842;-1.318,-.4202,7.6395;-1.6751,-1.2523,8.2735;-1.3162,.4872,8.2843;.1434,-.6767,7.2234;.7778,-.737,8.1314;.5117,.2016,6.6565;.3613,-1.9253,6.3614;1.4435,-2.0097,6.1279;-.1616,-1.7799,5.3988;-.1342,-3.2392,6.9772;.1004,-4.0626,6.2745;-1.2363,-3.1981,7.058;.476,-3.56,8.3406;.1589,-2.8298,9.1049;.1605,-4.5577,8.6917;1.5822,-3.5483,8.3063;-3.2855,-2.3805,6.747;-2.2869,-.2596,6.5027;-2.088,.5541,5.7989;-6.1177,1.7111,9.5988;-5.4803,1.7831,10.4973;-7.1609,1.8693,9.9162;-5.8448,2.5365,8.9189;-5.9304,.3639,8.9036;-6.271,-.45,9.5721;-6.5661,.328,8.0009;-4.4877,.0811,8.4675;-4.423,-.9539,8.0872;-3.8006,.1364,9.3283;-4.0163,1.0484,7.3814;-4.7736,1.4267,6.4842;-3.1399,1.6814,7.6654;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726092884604</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">0.004607271028 0.000987756537 0.030814555104 0.008512400277</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">-0.007840564 -0.003014771 0.000259968 0.000400854 0.000662970 0.000941174 0.001261000 0.001451419 0.001669446 0.002863829 0.003127030 0.004285376 0.004998220 0.005534790 0.005793607 0.006464904 0.007801619 0.008238604 0.008834043 0.009619163 0.010617450 0.011743669 0.013781622 0.016241645 0.019648298 0.022643605 0.024032113 0.024805275 0.028929866 0.032410461 0.033900555 0.035788145 0.037481637 0.038640723 0.042537255 0.043312762 0.047545755 0.049620926 0.049907540 0.050847144 0.051314539 0.051903352 0.052709809 0.053242585 0.054577434 0.056188462 0.057222642 0.058399662 0.059860082 0.062065308 0.062865398 0.073577822 0.075614093 0.076637495 0.077086047 0.078224889 0.078525035 0.082178607 0.083889845 0.090833384 0.096985096 0.100135376 0.101006533 0.105114870 0.108062844 0.110928990 0.112689212 0.114025058 0.115648185 0.118205167 0.130827548 0.138673845 0.139282202 0.140256121 0.151186307 0.158873163 0.163014793 0.165033000 0.170188522 0.175227337 0.177603570 0.178133605 0.182066470 0.205356129 0.212116273 0.213861255 0.222040565 0.239005580 0.255737130 0.261819969 0.320647140 0.326748551 0.353961431 0.392567299 0.412699075 0.452099522 0.497721603 0.509686056 0.551586103 0.595453591 0.629601783 0.646102700 0.686902254 0.736320149 0.742503167 0.746205132 0.755479499 0.758455231 0.765211463 0.783906471 0.784470987 0.787639207 0.788498228 0.798747454 0.800440478 0.819627870 0.822331632 0.825697233 0.850432802 0.851840612 0.857268982 0.866691151 0.891848029 0.896661197 0.897182198 0.903182137 0.912204265 0.916946968 0.920556637 0.979248100 1.285342541 1.484233614</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13384526" y3="1.41405257" z3="3.21874057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00967111" y3="1.41127624" z3="2.541959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48151739" y3="2.25561593" z3="2.92068214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.509621" y3="1.61448365" z3="4.23825428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.3844468" y3="0.08391181" z3="3.14147804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51188432" y3="0.11171789" z3="3.81672838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.97823395" y3="-0.04917114" z3="2.11918794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24902398" y3="-1.13707025" z3="3.47797104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62368785" y3="-2.04763032" z3="3.4036836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02219147" y3="-1.23114473" z3="2.68803936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96547839" y3="-1.13521776" z3="4.83736421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67732635" y3="-1.97783489" z3="4.84886141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55367156" y3="-0.20631114" z3="4.9650428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10055863" y3="-1.32853494" z3="6.08735043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.30859842" y3="-0.42124425" z3="7.63640985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66693235" y3="-1.24965527" z3="8.27370172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.30469351" y3="0.4878338" z3="8.27789346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15117245" y3="-0.6833618" z3="7.21996327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.78681543" y3="-0.74289061" z3="8.12713575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52049252" y3="0.19202451" z3="6.64981938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36331026" y3="-1.93496185" z3="6.36143396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44483125" y3="-2.02409076" z3="6.12705785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16048295" y3="-1.79091715" z3="5.39870488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13500195" y3="-3.24505664" z3="6.98197598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09609777" y3="-4.07061545" z3="6.28149395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23660388" y3="-3.20102461" z3="7.06439751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47673425" y3="-3.56375046" z3="8.34526725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16069961" y3="-2.83101159" z3="9.10812659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15808252" y3="-4.5607551" z3="8.70012429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58385812" y3="-3.55456664" z3="8.31119139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28809786" y3="-2.37714682" z3="6.75718167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27467774" y3="-0.26461024" z3="6.4975956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08096271" y3="0.55225767" z3="5.79589869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.12361085" y3="1.70730154" z3="9.58192665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4950666" y3="1.79400156" z3="10.49182294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.18085113" y3="1.85376312" z3="9.88537881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85105121" y3="2.5335854" z3="8.90192886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9265172" y3="0.35940448" z3="8.89210241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27009672" y3="-0.44999192" z3="9.56171937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55614485" y3="0.32330745" z3="7.98916069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48416344" y3="0.08335428" z3="8.46691369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.39992785" y3="-0.96151067" z3="8.09677296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79830874" y3="0.16294693" z3="9.33858507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01497887" y3="1.0552105" z3="7.38281806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.76713146" y3="1.43551542" z3="6.48496701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13100461" y3="1.67896849" z3="7.66307548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1338,1.4141,3.2187;-4.0097,1.4113,2.542;-2.4815,2.2556,2.9207;-3.5096,1.6145,4.2383;-2.3844,.0839,3.1415;-1.5119,.1117,3.8167;-1.9782,-.0492,2.1192;-3.249,-1.1371,3.478;-2.6237,-2.0476,3.4037;-4.0222,-1.2311,2.688;-3.9655,-1.1352,4.8374;-4.6773,-1.9778,4.8489;-4.5537,-.2063,4.965;-3.1006,-1.3285,6.0874;-1.3086,-.4212,7.6364;-1.6669,-1.2497,8.2737;-1.3047,.4878,8.2779;.1512,-.6834,7.22;.7868,-.7429,8.1271;.5205,.192,6.6498;.3633,-1.935,6.3614;1.4448,-2.0241,6.1271;-.1605,-1.7909,5.3987;-.135,-3.2451,6.982;.0961,-4.0706,6.2815;-1.2366,-3.201,7.0644;.4767,-3.5638,8.3453;.1607,-2.831,9.1081;.1581,-4.5608,8.7001;1.5839,-3.5546,8.3112;-3.2881,-2.3771,6.7572;-2.2747,-.2646,6.4976;-2.081,.5523,5.7959;-6.1236,1.7073,9.5819;-5.4951,1.794,10.4918;-7.1809,1.8538,9.8854;-5.8511,2.5336,8.9019;-5.9265,.3594,8.8921;-6.2701,-.45,9.5617;-6.5561,.3233,7.9892;-4.4842,.0834,8.4669;-4.3999,-.9615,8.0968;-3.7983,.1629,9.3386;-4.015,1.0552,7.3828;-4.7671,1.4355,6.485;-3.131,1.679,7.6631;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726072453994</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">0.006905454529 0.001289295898 0.032527442038 0.008513186291</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">-0.009176983 -0.003650483 0.000259734 0.000411122 0.000665864 0.000959321 0.001262354 0.001502916 0.001815209 0.002871994 0.003125223 0.004297942 0.005012738 0.005532978 0.005833653 0.006475497 0.007801819 0.008332649 0.008872781 0.009665053 0.010613539 0.011787969 0.013869062 0.016277892 0.019647968 0.022792706 0.024169854 0.024853093 0.028926864 0.032410410 0.033900480 0.035951846 0.037998280 0.038763355 0.042557243 0.043318847 0.047619874 0.049703825 0.049923420 0.050849041 0.051314339 0.052256609 0.053234838 0.054309319 0.056174378 0.056520296 0.057213726 0.058399879 0.059859471 0.062067493 0.062884922 0.073601006 0.075617735 0.076956438 0.077982875 0.078312630 0.078658594 0.082195562 0.083892162 0.090825349 0.096985241 0.100222169 0.101009706 0.105114532 0.108061813 0.110936377 0.112759047 0.114026716 0.115649718 0.118205754 0.130830883 0.139193377 0.139344325 0.140257955 0.151188681 0.159091890 0.163045431 0.165060588 0.170192377 0.175265373 0.177633511 0.178286538 0.182057485 0.205784136 0.212115970 0.213875758 0.222564480 0.239739260 0.255869958 0.261840306 0.320809309 0.326745410 0.353964822 0.392565644 0.412693363 0.452101936 0.497939281 0.510676176 0.551593701 0.595464567 0.632778528 0.646102185 0.686901977 0.736389854 0.742501034 0.746204864 0.755488195 0.758456396 0.765214659 0.784097849 0.787145670 0.787969486 0.790001982 0.798776186 0.800441938 0.819631508 0.823043008 0.825696935 0.850487532 0.853172961 0.857340776 0.866691415 0.891863661 0.896691957 0.897204866 0.903185968 0.912806650 0.916965088 0.920558342 0.979246364 1.285795696 1.484282199</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14407304" y3="1.42260998" z3="3.23400227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02010971" y3="1.42091159" z3="2.55767655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.49458258" y3="2.26791939" z3="2.94027263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5201033" y3="1.61624175" z3="4.25491324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.3901773" y3="0.09546037" z3="3.14810662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51682152" y3="0.12233645" z3="3.82217208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98452807" y3="-0.03043059" z3="2.12477709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24962928" y3="-1.13075121" z3="3.47844351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62059482" y3="-2.03842834" z3="3.39888922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02253601" y3="-1.22368917" z3="2.68829028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96654985" y3="-1.13908299" z3="4.8378155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67375751" y3="-1.9855375" z3="4.84507919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55893213" y3="-0.21337118" z3="4.96994871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10159876" y3="-1.33326759" z3="6.08710883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.30742586" y3="-0.42737786" z3="7.63585436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66373597" y3="-1.25650742" z3="8.27246452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.30229761" y3="0.48044706" z3="8.27812008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15082079" y3="-0.68846807" z3="7.2151621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7902881" y3="-0.74451884" z3="8.11989469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51640629" y3="0.18562695" z3="6.64094313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35996325" y3="-1.94224609" z3="6.35956902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44004781" y3="-2.03081558" z3="6.11930897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16995965" y3="-1.80129349" z3="5.39970504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1347387" y3="-3.2505581" z3="6.98805638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09372519" y3="-4.07980268" z3="6.29034534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23652128" y3="-3.20611326" z3="7.07434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4829144" y3="-3.56157871" z3="8.350639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17202409" y3="-2.82145385" z3="9.11053229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16513999" y3="-4.55628575" z3="8.71432157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59021266" y3="-3.55325941" z3="8.30929294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28398832" y3="-2.38271826" z3="6.75350997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27820565" y3="-0.26724576" z3="6.50061052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08092688" y3="0.54649705" z3="5.79709135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1292622" y3="1.71764172" z3="9.56048744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.498615" y3="1.80912684" z3="10.46125952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.17688556" y3="1.86825892" z3="9.8664046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85902974" y3="2.53520132" z3="8.86940142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92354576" y3="0.3596222" z3="8.8881591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2632547" y3="-0.44748582" z3="9.56581223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55135739" y3="0.3025682" z3="7.97792496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47541991" y3="0.08280942" z3="8.47138703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.39784229" y3="-0.95660375" z3="8.10000025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79637615" y3="0.15060751" z3="9.33858653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00145472" y3="1.04887346" z3="7.38451774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.75821603" y3="1.43222778" z3="6.48799954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.12245814" y3="1.67435955" z3="7.6686909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1441,1.4226,3.234;-4.0201,1.4209,2.5577;-2.4946,2.2679,2.9403;-3.5201,1.6162,4.2549;-2.3902,.0955,3.1481;-1.5168,.1223,3.8222;-1.9845,-.0304,2.1248;-3.2496,-1.1308,3.4784;-2.6206,-2.0384,3.3989;-4.0225,-1.2237,2.6883;-3.9665,-1.1391,4.8378;-4.6738,-1.9855,4.8451;-4.5589,-.2134,4.9699;-3.1016,-1.3333,6.0871;-1.3074,-.4274,7.6359;-1.6637,-1.2565,8.2725;-1.3023,.4804,8.2781;.1508,-.6885,7.2152;.7903,-.7445,8.1199;.5164,.1856,6.6409;.36,-1.9422,6.3596;1.44,-2.0308,6.1193;-.17,-1.8013,5.3997;-.1347,-3.2506,6.9881;.0937,-4.0798,6.2903;-1.2365,-3.2061,7.0743;.4829,-3.5616,8.3506;.172,-2.8215,9.1105;.1651,-4.5563,8.7143;1.5902,-3.5533,8.3093;-3.284,-2.3827,6.7535;-2.2782,-.2672,6.5006;-2.0809,.5465,5.7971;-6.1293,1.7176,9.5605;-5.4986,1.8091,10.4613;-7.1769,1.8683,9.8664;-5.859,2.5352,8.8694;-5.9235,.3596,8.8882;-6.2633,-.4475,9.5658;-6.5514,.3026,7.9779;-4.4754,.0828,8.4714;-4.3978,-.9566,8.1;-3.7964,.1506,9.3386;-4.0015,1.0489,7.3845;-4.7582,1.4322,6.488;-3.1225,1.6744,7.6687;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726090067277</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">0.005451239903 0.001135781478 0.027242050825 0.008512820940</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">-0.011198919 -0.001422672 0.000269217 0.000406595 0.000672803 0.000967265 0.001261655 0.001527828 0.001852562 0.002875429 0.003124465 0.004318187 0.005028330 0.005535736 0.005921045 0.006491726 0.007804672 0.008339029 0.008905022 0.009687786 0.010613399 0.011797098 0.013881125 0.016275600 0.019662737 0.022802970 0.024181521 0.024846408 0.028926461 0.032417134 0.033905146 0.036427988 0.038089040 0.038730092 0.042568724 0.043319149 0.047637566 0.049712280 0.049923711 0.050851248 0.051316116 0.052252525 0.053236540 0.054370521 0.056184692 0.057176775 0.058372861 0.058740904 0.060053094 0.062071079 0.062872294 0.073635056 0.075621609 0.076965321 0.078168418 0.078445296 0.079605852 0.082190103 0.083886275 0.090827139 0.096985240 0.100283981 0.101010508 0.105116423 0.108062043 0.110943137 0.112862445 0.114027772 0.115654199 0.118207718 0.130834294 0.139251877 0.139860431 0.140299809 0.151197989 0.159220092 0.163080061 0.165100216 0.170193589 0.175303561 0.177648697 0.178417405 0.182096068 0.205810018 0.212119308 0.213883733 0.222904698 0.239938547 0.255889029 0.261839114 0.320983408 0.326796320 0.353971831 0.392843067 0.412722706 0.452101532 0.498400444 0.512534057 0.551604287 0.595532816 0.634536831 0.646102443 0.686908387 0.737419914 0.742613761 0.746209512 0.755488626 0.758456973 0.765220397 0.784128291 0.787423311 0.788134950 0.792545811 0.798778642 0.800465565 0.819667050 0.823058938 0.825704324 0.850509634 0.855313532 0.857880396 0.866692506 0.891909357 0.896797231 0.897273775 0.903187604 0.913001937 0.916966384 0.920559577 0.979251971 1.286667163 1.484389150</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16022034" y3="1.43144578" z3="3.24532224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04019881" y3="1.42822231" z3="2.57387896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.51698584" y3="2.28160149" z3="2.95195153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53163386" y3="1.61798232" z3="4.26920339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39958647" y3="0.10893892" z3="3.14910115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52178093" y3="0.13772162" z3="3.81763517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9996031" y3="-0.01044135" z3="2.12253611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25046426" y3="-1.12365815" z3="3.47925002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61588684" y3="-2.02699054" z3="3.39468363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02531606" y3="-1.21915498" z3="2.69108119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96395984" y3="-1.14157195" z3="4.84045372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66691507" y3="-1.99174765" z3="4.84566212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56145379" y3="-0.21960122" z3="4.97717639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09751297" y3="-1.33470773" z3="6.0893355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29936083" y3="-0.42911149" z3="7.63304377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65861168" y3="-1.25445587" z3="8.27506968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.28889668" y3="0.48303717" z3="8.27150578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15786419" y3="-0.69708696" z3="7.21010547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.79860423" y3="-0.75065252" z3="8.11383422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52553935" y3="0.17353145" z3="6.63100047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36319982" y3="-1.95544861" z3="6.35988569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4423292" y3="-2.04647141" z3="6.11796836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16767835" y3="-1.81886815" z3="5.40035277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13067613" y3="-3.25981933" z3="6.99503358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09614611" y3="-4.09166718" z3="6.30062973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23145134" y3="-3.21495051" z3="7.08332062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48956471" y3="-3.56588787" z3="8.35734172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1807055" y3="-2.82424166" z3="9.11491724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1716728" y3="-4.55862537" z3="8.72448913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59672444" y3="-3.55973306" z3="8.31431697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28560849" y3="-2.38093782" z3="6.76175278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2701375" y3="-0.27081087" z3="6.49800277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07228795" y3="0.54196014" z3="5.79360222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13744975" y3="1.7171815" z3="9.54621314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51502342" y3="1.82530733" z3="10.4586874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.19600795" y3="1.86307949" z3="9.83916254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86665253" y3="2.53165755" z3="8.8521878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92376988" y3="0.3582774" z3="8.88053715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26501638" y3="-0.44568222" z3="9.55942016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54803554" y3="0.30451834" z3="7.9758804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47505517" y3="0.08642542" z3="8.46861999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.39353695" y3="-0.95138168" z3="8.09849788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.8014934" y3="0.16043264" z3="9.34270735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99749288" y3="1.05212054" z3="7.38386918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.75012404" y3="1.43594799" z3="6.48614627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.11043415" y3="1.67477298" z3="7.6625149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1602,1.4314,3.2453;-4.0402,1.4282,2.5739;-2.517,2.2816,2.952;-3.5316,1.618,4.2692;-2.3996,.1089,3.1491;-1.5218,.1377,3.8176;-1.9996,-.0104,2.1225;-3.2505,-1.1237,3.4793;-2.6159,-2.027,3.3947;-4.0253,-1.2192,2.6911;-3.964,-1.1416,4.8405;-4.6669,-1.9917,4.8457;-4.5615,-.2196,4.9772;-3.0975,-1.3347,6.0893;-1.2994,-.4291,7.633;-1.6586,-1.2545,8.2751;-1.2889,.483,8.2715;.1579,-.6971,7.2101;.7986,-.7507,8.1138;.5255,.1735,6.631;.3632,-1.9554,6.3599;1.4423,-2.0465,6.118;-.1677,-1.8189,5.4004;-.1307,-3.2598,6.995;.0961,-4.0917,6.3006;-1.2315,-3.215,7.0833;.4896,-3.5659,8.3573;.1807,-2.8242,9.1149;.1717,-4.5586,8.7245;1.5967,-3.5597,8.3143;-3.2856,-2.3809,6.7618;-2.2701,-.2708,6.498;-2.0723,.542,5.7936;-6.1374,1.7172,9.5462;-5.515,1.8253,10.4587;-7.196,1.8631,9.8392;-5.8667,2.5317,8.8522;-5.9238,.3583,8.8805;-6.265,-.4457,9.5594;-6.548,.3045,7.9759;-4.4751,.0864,8.4686;-4.3935,-.9514,8.0985;-3.8015,.1604,9.3427;-3.9975,1.0521,7.3839;-4.7501,1.4359,6.4861;-3.1104,1.6748,7.6625;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726099067640</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">0.004768882866 0.000863976845 0.025342765343 0.008511633657</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">-0.011428087 -0.002239780 0.000265906 0.000400372 0.000671989 0.000956979 0.001266124 0.001535233 0.001862054 0.002875826 0.003140384 0.004318259 0.005035868 0.005535613 0.005997523 0.006494154 0.007831448 0.008358320 0.008903000 0.009690388 0.010613425 0.012028481 0.013907254 0.016394783 0.019677540 0.022833932 0.024237898 0.024952937 0.028924699 0.032416102 0.033914239 0.037203394 0.038082038 0.039299182 0.042583099 0.043321914 0.047636939 0.049715024 0.049926950 0.050852194 0.051319832 0.052258655 0.053238063 0.054380090 0.056183922 0.057179758 0.058382801 0.058964194 0.060665171 0.062074150 0.062988762 0.073664958 0.075622843 0.076979200 0.078176171 0.078446776 0.079963273 0.082281042 0.083957843 0.090835622 0.096985493 0.100312753 0.101011708 0.105123603 0.108061667 0.110951900 0.112975483 0.114035398 0.115656032 0.118207803 0.130837418 0.139253132 0.139971174 0.140335574 0.151205797 0.159208094 0.163114204 0.165105391 0.170193645 0.175306479 0.177649084 0.178414096 0.182135521 0.205838588 0.212124739 0.213901440 0.222884111 0.239928707 0.255891716 0.261836779 0.320987807 0.326811119 0.354003764 0.393728739 0.413010299 0.452150576 0.498666650 0.514759458 0.551615294 0.595551459 0.634557142 0.646122466 0.686925901 0.738777872 0.742912874 0.746222739 0.755488614 0.758457094 0.765224986 0.784127698 0.787432325 0.788188905 0.792825791 0.798787827 0.800465673 0.819707057 0.823858224 0.825712352 0.850516055 0.855754206 0.858200323 0.866703082 0.891924073 0.896842398 0.897432253 0.903188094 0.912998609 0.916965848 0.920563790 0.979250741 1.286868025 1.484462596</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17610747" y3="1.44090409" z3="3.25676074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.05735741" y3="1.43732456" z3="2.58751603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.53846558" y3="2.29642043" z3="2.96748084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54576907" y3="1.61938148" z3="4.28244862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40848294" y3="0.12318484" z3="3.15054628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52817108" y3="0.15370552" z3="3.81526614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.01216923" y3="0.01140468" z3="2.12184138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25041319" y3="-1.11632006" z3="3.47804002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61004381" y3="-2.01502838" z3="3.38797858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02642743" y3="-1.21345163" z3="2.69124322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96140705" y3="-1.14512885" z3="4.84051269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56474412" y3="-0.22759262" z3="4.98065168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09424696" y3="-1.33795121" z3="6.08940515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36485351" y3="-1.96640223" z3="6.36108828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09371308" y3="-4.10378328" z3="6.31164654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60360502" y3="-3.5604475" z3="8.31644391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2860257" y3="-2.38235832" z3="6.7639436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26185301" y3="-0.27735674" z3="6.49462028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06720368" y3="0.53809641" z3="5.79171526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14466073" y3="1.72469482" z3="9.52889011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52291293" y3="1.82988049" z3="10.43334463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.19792442" y3="1.86978535" z3="9.82559334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.87350329" y3="2.53667106" z3="8.8319512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9262719" y3="0.3624233" z3="8.87277629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26690783" y3="-0.43685302" z3="9.55739578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54658933" y3="0.29052979" z3="7.9583207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47394111" y3="0.09011926" z3="8.47173082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.37946807" y3="-0.95794038" z3="8.11157203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80047988" y3="0.17647351" z3="9.34904317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99697048" y3="1.05481871" z3="7.38468371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.74705005" y3="1.439068" z3="6.48629163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.11034028" y3="1.67004559" z3="7.66400344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1761,1.4409,3.2568;-4.0574,1.4373,2.5875;-2.5385,2.2964,2.9675;-3.5458,1.6194,4.2824;-2.4085,.1232,3.1505;-1.5282,.1537,3.8153;-2.0122,.0114,2.1218;-3.2504,-1.1163,3.478;-2.61,-2.015,3.388;-4.0264,-1.2135,2.6912;-3.9614,-1.1451,4.8405;-4.6593,-1.9995,4.8428;-4.5647,-.2276,4.9807;-3.0942,-1.338,6.0894;-1.2927,-.4349,7.6305;-1.6515,-1.2593,8.2718;-1.2828,.4756,8.2684;.1633,-.7046,7.2072;.8063,-.7555,8.1097;.5291,.1634,6.6243;.3649,-1.9664,6.3611;1.4437,-2.0606,6.1157;-.1701,-1.8331,5.403;-.129,-3.2682,7.0035;.0937,-4.1038,6.3116;-1.2303,-3.2206,7.0955;.4975,-3.5695,8.3642;.1917,-2.8259,9.1209;.184,-4.5611,8.7356;1.6036,-3.5604,8.3164;-3.286,-2.3824,6.7639;-2.2619,-.2774,6.4946;-2.0672,.5381,5.7917;-6.1447,1.7247,9.5289;-5.5229,1.8299,10.4333;-7.1979,1.8698,9.8256;-5.8735,2.5367,8.832;-5.9263,.3624,8.8728;-6.2669,-.4369,9.5574;-6.5466,.2905,7.9583;-4.4739,.0901,8.4717;-4.3795,-.9579,8.1116;-3.8005,.1765,9.349;-3.997,1.0548,7.3847;-4.7471,1.4391,6.4863;-3.1103,1.67,7.664;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726064089898</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">0.006555465495 0.001148611387 0.029843519744 0.008512644623</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">-0.011599412 -0.003152428 0.000271522 0.000398759 0.000671611 0.000957310 0.001267393 0.001535079 0.001859947 0.002888480 0.003152812 0.004325522 0.005039035 0.005537398 0.005985109 0.006523076 0.007845785 0.008409679 0.008959590 0.009721657 0.010613663 0.012199382 0.014072385 0.016504078 0.019677695 0.022981912 0.024419113 0.025558743 0.028933580 0.032418262 0.033917913 0.037602217 0.038110317 0.041015349 0.042623402 0.043377078 0.047644649 0.049753772 0.049946805 0.050852904 0.051326487 0.052287752 0.053244096 0.054504053 0.056182469 0.057193764 0.058382509 0.058956283 0.061048491 0.062074222 0.063295693 0.073705442 0.075629266 0.076982216 0.078174001 0.078446503 0.080032803 0.082506148 0.084271298 0.090837787 0.096988274 0.100325227 0.101014756 0.105146872 0.108062080 0.110965628 0.113116064 0.114040870 0.115657257 0.118207893 0.130838947 0.139263011 0.139969778 0.140339577 0.151210012 0.159316596 0.163133174 0.165119005 0.170194452 0.175314572 0.177648381 0.178413754 0.182136427 0.206141371 0.212155459 0.213911393 0.222985168 0.240025041 0.255888660 0.261834709 0.321036810 0.326810526 0.354034702 0.395280712 0.413865020 0.452256680 0.498818302 0.518126610 0.551625867 0.595551207 0.634592190 0.646175261 0.686950785 0.740150702 0.743522989 0.746254747 0.755489767 0.758459696 0.765233504 0.784135755 0.787433206 0.788191088 0.792828640 0.798801808 0.800469774 0.819709989 0.825695742 0.826824883 0.850527138 0.855971191 0.858468535 0.866707650 0.891940559 0.896882302 0.897641363 0.903186581 0.913244880 0.916965440 0.920565292 0.979248284 1.286914785 1.484466435</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.19034361" y3="1.45113194" z3="3.26890648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.07450808" y3="1.44533889" z3="2.60263081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.55774951" y3="2.31140846" z3="2.98021732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55747495" y3="1.62329306" z3="4.29730369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.41590675" y3="0.13815845" z3="3.15361801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53341216" y3="0.1704182" z3="3.81543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.02205202" y3="0.03365528" z3="2.12310907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24951357" y3="-1.10827681" z3="3.47678269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60349063" y3="-2.00244471" z3="3.3813932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02552943" y3="-1.20672021" z3="2.69021766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96009407" y3="-1.14878847" z3="4.83934828">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09290199" y3="-1.34262807" z3="6.08797187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29136413" y3="-0.44033065" z3="7.63002262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65017259" y3="-1.26439943" z3="8.2729477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.27786696" y3="0.47161789" z3="8.26775047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16404012" y3="-0.71199557" z3="7.20379887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.8094476" y3="-0.75940192" z3="8.10476556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52943819" y3="0.15389495" z3="6.61645427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36296625" y3="-1.97700361" z3="6.36223065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44032262" y3="-2.07053018" z3="6.11278239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17586141" y3="-1.84743637" z3="5.40595634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12718134" y3="-3.27571894" z3="7.01280945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09175277" y3="-4.11424628" z3="6.32353793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22760842" y3="-3.22842403" z3="7.10987861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.50686977" y3="-3.5696594" z3="8.37169278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20659729" y3="-2.81993559" z3="9.12587907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.19276868" y3="-4.5594383" z3="8.75277724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61388868" y3="-3.56329015" z3="8.31603552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28140079" y3="-2.38763803" z3="6.76040115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26383529" y3="-0.28016038" z3="6.49613029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06364262" y3="0.53147971" z3="5.79171861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1449618" y3="1.72858532" z3="9.5110398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52164944" y3="1.85757155" z3="10.42161825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20232394" y3="1.87419776" z3="9.80294026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88134525" y3="2.53431684" z3="8.80210769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92330701" y3="0.35923633" z3="8.86964395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26479805" y3="-0.43469965" z3="9.56030705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54216916" y3="0.28965072" z3="7.96381229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47093568" y3="0.08749999" z3="8.46956713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.38502909" y3="-0.95140537" z3="8.10441919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80326527" y3="0.16639811" z3="9.34627169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98827796" y3="1.04872892" z3="7.38362456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.74173496" y3="1.43384513" z3="6.48540204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.09892418" y3="1.66736714" z3="7.66099223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1903,1.4511,3.2689;-4.0745,1.4453,2.6026;-2.5577,2.3114,2.9802;-3.5575,1.6233,4.2973;-2.4159,.1382,3.1536;-1.5334,.1704,3.8154;-2.0221,.0337,2.1231;-3.2495,-1.1083,3.4768;-2.6035,-2.0024,3.3814;-4.0255,-1.2067,2.6902;-3.9601,-1.1488,4.8393;-4.6527,-2.0075,4.8367;-4.5687,-.2353,4.9849;-3.0929,-1.3426,6.088;-1.2914,-.4403,7.63;-1.6502,-1.2644,8.2729;-1.2779,.4716,8.2678;.164,-.712,7.2038;.8094,-.7594,8.1048;.5294,.1539,6.6165;.363,-1.977,6.3622;1.4403,-2.0705,6.1128;-.1759,-1.8474,5.406;-.1272,-3.2757,7.0128;.0918,-4.1142,6.3235;-1.2276,-3.2284,7.1099;.5069,-3.5697,8.3717;.2066,-2.8199,9.1259;.1928,-4.5594,8.7528;1.6139,-3.5633,8.316;-3.2814,-2.3876,6.7604;-2.2638,-.2802,6.4961;-2.0636,.5315,5.7917;-6.145,1.7286,9.511;-5.5216,1.8576,10.4216;-7.2023,1.8742,9.8029;-5.8813,2.5343,8.8021;-5.9233,.3592,8.8696;-6.2648,-.4347,9.5603;-6.5422,.2897,7.9638;-4.4709,.0875,8.4696;-4.385,-.9514,8.1044;-3.8033,.1664,9.3463;-3.9883,1.0487,7.3836;-4.7417,1.4338,6.4854;-3.0989,1.6674,7.661;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726051031491</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">0.006834685062 0.001094728058 0.027501667533 0.008510627834</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">-0.012036703 -0.002278940 0.000269099 0.000397359 0.000671678 0.000960995 0.001271880 0.001534982 0.001892916 0.002888281 0.003154638 0.004372440 0.005039327 0.005545677 0.006059338 0.006544140 0.007857084 0.008411611 0.008984677 0.009756107 0.010613921 0.012182345 0.014124456 0.016490787 0.019691263 0.023032257 0.024464823 0.026035101 0.028949301 0.032420617 0.033919700 0.037786100 0.038121819 0.042170978 0.042724188 0.043541239 0.047660708 0.049785659 0.049971761 0.050855877 0.051331209 0.052293945 0.053243429 0.054569211 0.056190150 0.057191291 0.058384250 0.058983607 0.061400842 0.062074136 0.063559809 0.073731593 0.075643417 0.076984896 0.078177730 0.078447102 0.080054641 0.082638948 0.084597403 0.090857208 0.096994298 0.100372781 0.101026077 0.105193460 0.108063020 0.111003296 0.113484349 0.114042681 0.115657247 0.118207771 0.130839364 0.139265480 0.139977755 0.140376400 0.151212567 0.159635433 0.163131727 0.165180490 0.170194300 0.175326967 0.177651763 0.178443913 0.182135724 0.206590360 0.212324674 0.213911655 0.223144521 0.240096731 0.255894591 0.261836520 0.321131591 0.326847646 0.354055036 0.396253172 0.414637409 0.452318059 0.498962151 0.522861423 0.551646077 0.595551991 0.634965195 0.646233506 0.686953890 0.741084624 0.744282499 0.746349178 0.755490011 0.758467863 0.765242852 0.784177159 0.787433228 0.788223982 0.792828985 0.798848628 0.800504558 0.819718714 0.825709876 0.829608095 0.850539955 0.856065949 0.858533586 0.866708369 0.891940177 0.896883721 0.897676545 0.903186064 0.913690149 0.916966592 0.920568790 0.979259296 1.287608384 1.484505492</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.20943972" y3="1.46118783" z3="3.27899105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.09773208" y3="1.45133422" z3="2.61835254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.58525118" y3="2.32697521" z3="2.98922478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57136305" y3="1.62683497" z3="4.31011672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42580701" y3="0.15453274" z3="3.15399779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53957424" y3="0.19056911" z3="3.81080565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.03677455" y3="0.05744769" z3="2.1208852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24822877" y3="-1.09995945" z3="3.47551078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59488845" y3="-1.98825936" z3="3.37501607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02534689" y3="-1.20182236" z3="2.6903648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95639441" y3="-1.15256981" z3="4.83887146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.64337296" y3="-2.01576754" z3="4.83272665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57122311" y3="-0.24404228" z3="4.98895828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08920331" y3="-1.34495518" z3="6.08781258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28847442" y3="-0.44183909" z3="7.62929795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65107533" y3="-1.26217505" z3="8.27590184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.27202854" y3="0.47293388" z3="8.26338786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16585846" y3="-0.72035917" z3="7.20307708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.81147775" y3="-0.76612108" z3="8.10379482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.53258583" y3="0.14228434" z3="6.61218487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36209246" y3="-1.98859345" z3="6.36605755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43859906" y3="-2.08248646" z3="6.11391379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17950187" y3="-1.86383435" z3="5.41067747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12356256" y3="-3.2853455" z3="7.02206419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09593418" y3="-4.12447069" z3="6.33517451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22332973" y3="-3.23978161" z3="7.12026797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51404705" y3="-3.5757103" z3="8.38004597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2151607" y3="-2.82567758" z3="9.13270352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.20321083" y3="-4.56411065" z3="8.76262642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.62022352" y3="-3.56877831" z3="8.3224611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28192939" y3="-2.38810793" z3="6.76437654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25848159" y3="-0.28283871" z3="6.49401826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05754346" y3="0.52867198" z3="5.78845506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1492408" y3="1.73752575" z3="9.49728196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53078486" y3="1.86121392" z3="10.40218491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20768038" y3="1.87908384" z3="9.7883203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88037635" y3="2.53708298" z3="8.78806283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9203015" y3="0.36495448" z3="8.86309127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25744885" y3="-0.42702817" z3="9.56001299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54112066" y3="0.27407485" z3="7.94989242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.46707406" y3="0.09100161" z3="8.46804825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.37728507" y3="-0.95344375" z3="8.11048481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79997346" y3="0.17600722" z3="9.34688879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98345935" y3="1.04805071" z3="7.37784558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.73148184" y3="1.43097761" z3="6.47708564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.09640487" y3="1.66578911" z3="7.65656738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2094,1.4612,3.279;-4.0977,1.4513,2.6184;-2.5853,2.327,2.9892;-3.5714,1.6268,4.3101;-2.4258,.1545,3.154;-1.5396,.1906,3.8108;-2.0368,.0574,2.1209;-3.2482,-1.1,3.4755;-2.5949,-1.9883,3.375;-4.0253,-1.2018,2.6904;-3.9564,-1.1526,4.8389;-4.6434,-2.0158,4.8327;-4.5712,-.244,4.989;-3.0892,-1.345,6.0878;-1.2885,-.4418,7.6293;-1.6511,-1.2622,8.2759;-1.272,.4729,8.2634;.1659,-.7204,7.2031;.8115,-.7661,8.1038;.5326,.1423,6.6122;.3621,-1.9886,6.3661;1.4386,-2.0825,6.1139;-.1795,-1.8638,5.4107;-.1236,-3.2853,7.0221;.0959,-4.1245,6.3352;-1.2233,-3.2398,7.1203;.514,-3.5757,8.38;.2152,-2.8257,9.1327;.2032,-4.5641,8.7626;1.6202,-3.5688,8.3225;-3.2819,-2.3881,6.7644;-2.2585,-.2828,6.494;-2.0575,.5287,5.7885;-6.1492,1.7375,9.4973;-5.5308,1.8612,10.4022;-7.2077,1.8791,9.7883;-5.8804,2.5371,8.7881;-5.9203,.365,8.8631;-6.2574,-.427,9.56;-6.5411,.2741,7.9499;-4.4671,.091,8.468;-4.3773,-.9534,8.1105;-3.8,.176,9.3469;-3.9835,1.0481,7.3778;-4.7315,1.431,6.4771;-3.0964,1.6658,7.6566;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726032963197</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">0.006275017610 0.001063607217 0.029778337909 0.008512163240</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">-0.012052781 -0.002724055 0.000281100 0.000403018 0.000671894 0.000962844 0.001275826 0.001539649 0.001887954 0.002891433 0.003164843 0.004428852 0.005046658 0.005562708 0.006146472 0.006543538 0.007936734 0.008413161 0.008994528 0.009748921 0.010619259 0.012356846 0.014122848 0.016541022 0.019763858 0.023027797 0.024471955 0.026075800 0.028979855 0.032423301 0.033920315 0.038117937 0.038158452 0.042514512 0.042854438 0.043700860 0.047668242 0.049792487 0.049973740 0.050855521 0.051335542 0.052293104 0.053243781 0.054562891 0.056227046 0.057201650 0.058389037 0.059350011 0.061757646 0.062075232 0.063597177 0.073734998 0.075649088 0.076984593 0.078198701 0.078450086 0.080066857 0.082654370 0.084603785 0.091031756 0.096998540 0.100446209 0.101042146 0.105266134 0.108086978 0.111059756 0.114041608 0.114124023 0.115657936 0.118208544 0.130839991 0.139265343 0.140058617 0.140489914 0.151225744 0.159782999 0.163180496 0.165223247 0.170204233 0.175337709 0.177657888 0.178525630 0.182148242 0.207385151 0.212530705 0.213920481 0.223177614 0.240169298 0.255896839 0.261836624 0.321217050 0.326925327 0.354088544 0.396355186 0.414687707 0.452319215 0.499189153 0.525703212 0.551645372 0.595556805 0.637775334 0.646236443 0.686981133 0.741559779 0.744776485 0.746409892 0.755490106 0.758471973 0.765243007 0.784176089 0.787433153 0.788382599 0.792829879 0.798893278 0.800561311 0.819767213 0.825717033 0.830557364 0.850542031 0.856067618 0.858547977 0.866707540 0.891954503 0.896892244 0.897678960 0.903187508 0.914163182 0.916966318 0.920570675 0.979264479 1.288771814 1.484624938</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.2302566" y3="1.4706886" z3="3.28644975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.12029687" y3="1.45610028" z3="2.62912431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.61502951" y3="2.34296406" z3="2.99819605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58988196" y3="1.6290594" z3="4.31912306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.43590736" y3="0.17135416" z3="3.15310323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54760073" y3="0.21235242" z3="3.80641976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.0498477" y3="0.08173357" z3="2.11839521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24613277" y3="-1.09169278" z3="3.47238912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58488697" y3="-1.97368314" z3="3.36792866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02341283" y3="-1.19818531" z3="2.68810176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95288009" y3="-1.15529416" z3="4.8361812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.63336253" y3="-2.02362027" z3="4.82690741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57422385" y3="-0.25177774" z3="4.99073949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08519221" y3="-1.34641419" z3="6.08465143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28417693" y3="-0.44428599" z3="7.62700449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64652047" y3="-1.263932" z3="8.27156397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26763771" y3="0.46817627" z3="8.26115971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16978113" y3="-0.72583864" z3="7.20323953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.8148141" y3="-0.76992235" z3="8.10467061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.53859195" y3="0.13388604" z3="6.60970779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36335649" y3="-1.99842526" z3="6.37106877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43984086" y3="-2.09655449" z3="6.11641221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18068374" y3="-1.87616511" z3="5.41680412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12577307" y3="-3.29225635" z3="7.03437911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08695039" y3="-4.13759175" z3="6.34982122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22651079" y3="-3.24045528" z3="7.13714776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51631242" y3="-3.57934904" z3="8.39094989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22235055" y3="-2.82515513" z3="9.14277612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.20458525" y3="-4.56627681" z3="8.77890094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.62231593" y3="-3.57425351" z3="8.32853133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27507686" y3="-2.38881874" z3="6.76012697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25567812" y3="-0.28298004" z3="6.4921978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05198792" y3="0.52598525" z3="5.78541771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14664308" y3="1.73255914" z3="9.48316841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.5251717" y3="1.87531104" z3="10.39144389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20014608" y3="1.87976784" z3="9.77390787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88632042" y3="2.53206119" z3="8.76464847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91758959" y3="0.35902135" z3="8.85738653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25924591" y3="-0.42644857" z3="9.55492872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.53135955" y3="0.27732027" z3="7.95028226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.46105449" y3="0.08966504" z3="8.46574395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.36501662" y3="-0.95730256" z3="8.11185024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79549086" y3="0.1819021" z3="9.34617597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.97716594" y3="1.04509635" z3="7.37364306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.73256132" y3="1.42646695" z3="6.4738258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.09214474" y3="1.66566412" z3="7.65129259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2303,1.4707,3.2864;-4.1203,1.4561,2.6291;-2.615,2.343,2.9982;-3.5899,1.6291,4.3191;-2.4359,.1714,3.1531;-1.5476,.2124,3.8064;-2.0498,.0817,2.1184;-3.2461,-1.0917,3.4724;-2.5849,-1.9737,3.3679;-4.0234,-1.1982,2.6881;-3.9529,-1.1553,4.8362;-4.6334,-2.0236,4.8269;-4.5742,-.2518,4.9907;-3.0852,-1.3464,6.0847;-1.2842,-.4443,7.627;-1.6465,-1.2639,8.2716;-1.2676,.4682,8.2612;.1698,-.7258,7.2032;.8148,-.7699,8.1047;.5386,.1339,6.6097;.3634,-1.9984,6.3711;1.4398,-2.0966,6.1164;-.1807,-1.8762,5.4168;-.1258,-3.2923,7.0344;.087,-4.1376,6.3498;-1.2265,-3.2405,7.1371;.5163,-3.5793,8.3909;.2224,-2.8252,9.1428;.2046,-4.5663,8.7789;1.6223,-3.5743,8.3285;-3.2751,-2.3888,6.7601;-2.2557,-.283,6.4922;-2.052,.526,5.7854;-6.1466,1.7326,9.4832;-5.5252,1.8753,10.3914;-7.2001,1.8798,9.7739;-5.8863,2.5321,8.7646;-5.9176,.359,8.8574;-6.2592,-.4264,9.5549;-6.5314,.2773,7.9503;-4.4611,.0897,8.4657;-4.365,-.9573,8.1119;-3.7955,.1819,9.3462;-3.9772,1.0451,7.3736;-4.7326,1.4265,6.4738;-3.0921,1.6657,7.6513;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725988075040</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">0.009873382156 0.001367241583 0.028842021550 0.008511795903</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">-0.012180767 -0.004042114 0.000269921 0.000402392 0.000675350 0.000997472 0.001304576 0.001539358 0.001883959 0.002893199 0.003162026 0.004427511 0.005054467 0.005573090 0.006195307 0.006546473 0.007990003 0.008422859 0.008994275 0.009746978 0.010617107 0.012709146 0.014154129 0.016658585 0.019875201 0.023037473 0.024473545 0.026078604 0.028976906 0.032422888 0.033920346 0.038117564 0.038690167 0.042647469 0.043060361 0.043852207 0.047667594 0.049792150 0.049978461 0.050858333 0.051336753 0.052306597 0.053244184 0.054814607 0.056274135 0.057213240 0.058395316 0.060042404 0.062072887 0.062294015 0.063597488 0.073744975 0.075654366 0.076990370 0.078224335 0.078456400 0.080065171 0.082657052 0.084683563 0.091179072 0.096997937 0.100541468 0.101053373 0.105305391 0.108140168 0.111101686 0.114041592 0.114891403 0.115674080 0.118212630 0.130839992 0.139273617 0.140117284 0.140761684 0.151254830 0.159855038 0.163270785 0.165242321 0.170238644 0.175336696 0.177683477 0.178695840 0.182163152 0.208580268 0.213134094 0.213948926 0.223178011 0.240213405 0.255900211 0.261918600 0.321258140 0.327007230 0.354158257 0.396354732 0.414700110 0.452348497 0.499429053 0.527097082 0.551645681 0.595581267 0.644305619 0.646237880 0.687080562 0.741896408 0.744956804 0.746456791 0.755494020 0.758473150 0.765243061 0.784179977 0.787440801 0.788901377 0.792827976 0.798931033 0.800652429 0.819829722 0.825728631 0.831040651 0.850550036 0.856164879 0.858917357 0.866724727 0.892012935 0.896944921 0.897897310 0.903197382 0.914678271 0.916978687 0.920571259 0.979267608 1.290860073 1.484684736</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.25012665" y3="1.4794284" z3="3.29173777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.14332085" y3="1.45739306" z3="2.63786247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64387154" y3="2.35817791" z3="3.00208769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60711659" y3="1.63180638" z3="4.32687212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.44429955" y3="0.18784803" z3="3.15218863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55462821" y3="0.23500778" z3="3.80344502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.05970754" y3="0.10474563" z3="2.11631003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24262511" y3="-1.0836215" z3="3.46851498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57374251" y3="-1.95946052" z3="3.36061552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01929014" y3="-1.19468435" z3="2.68428638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94877284" y3="-1.15803244" z3="4.83200291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.62439773" y3="-2.03002397" z3="4.81835105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57468606" y3="-0.25853481" z3="4.99203927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08205205" y3="-1.34890548" z3="6.08075775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28725103" y3="-0.44409884" z3="7.62842455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65287725" y3="-1.26086705" z3="8.27814272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26522739" y3="0.47294908" z3="8.25971803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.166005" y3="-0.73114013" z3="7.20398872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.81081548" y3="-0.77232929" z3="8.10572977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.53735866" y3="0.12571431" z3="6.60705471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35844906" y3="-2.00651064" z3="6.37720165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43451025" y3="-2.10452192" z3="6.12415193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18383712" y3="-1.88711986" z3="5.42139459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12886346" y3="-3.29736312" z3="7.04464483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08382207" y3="-4.14142344" z3="6.36196127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22779805" y3="-3.24748168" z3="7.14747163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.5150649" y3="-3.5808882" z3="8.40123975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22340859" y3="-2.82469889" z3="9.15109206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.20196358" y3="-4.56600744" z3="8.79303752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.62123153" y3="-3.5787768" z3="8.33686042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27047252" y3="-2.39242661" z3="6.75535524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25979306" y3="-0.28110928" z3="6.49453293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.04981967" y3="0.5244433" z3="5.7851061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13737614" y3="1.74135677" z3="9.47168012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51719085" y3="1.88108919" z3="10.37315058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20037252" y3="1.87511489" z3="9.76314159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.87764481" y3="2.5337891" z3="8.75061646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90334406" y3="0.36236402" z3="8.85442262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2396833" y3="-0.42365565" z3="9.5600494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5225729" y3="0.26011998" z3="7.94130943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.45111039" y3="0.08559156" z3="8.4640267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.3649223" y3="-0.95852291" z3="8.1145746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78646434" y3="0.17745007" z3="9.34354116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96564941" y3="1.03279377" z3="7.36540801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.72012085" y3="1.41200843" z3="6.46566344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.0855691" y3="1.6634694" z3="7.64612411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2501,1.4794,3.2917;-4.1433,1.4574,2.6379;-2.6439,2.3582,3.0021;-3.6071,1.6318,4.3269;-2.4443,.1878,3.1522;-1.5546,.235,3.8034;-2.0597,.1047,2.1163;-3.2426,-1.0836,3.4685;-2.5737,-1.9595,3.3606;-4.0193,-1.1947,2.6843;-3.9488,-1.158,4.832;-4.6244,-2.03,4.8184;-4.5747,-.2585,4.992;-3.0821,-1.3489,6.0808;-1.2873,-.4441,7.6284;-1.6529,-1.2609,8.2781;-1.2652,.4729,8.2597;.166,-.7311,7.204;.8108,-.7723,8.1057;.5374,.1257,6.6071;.3584,-2.0065,6.3772;1.4345,-2.1045,6.1242;-.1838,-1.8871,5.4214;-.1289,-3.2974,7.0446;.0838,-4.1414,6.362;-1.2278,-3.2475,7.1475;.5151,-3.5809,8.4012;.2234,-2.8247,9.1511;.202,-4.566,8.793;1.6212,-3.5788,8.3369;-3.2705,-2.3924,6.7554;-2.2598,-.2811,6.4945;-2.0498,.5244,5.7851;-6.1374,1.7414,9.4717;-5.5172,1.8811,10.3732;-7.2004,1.8751,9.7631;-5.8776,2.5338,8.7506;-5.9033,.3624,8.8544;-6.2397,-.4237,9.56;-6.5226,.2601,7.9413;-4.4511,.0856,8.464;-4.3649,-.9585,8.1146;-3.7865,.1775,9.3435;-3.9656,1.0328,7.3654;-4.7201,1.412,6.4657;-3.0856,1.6635,7.6461;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725973472679</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">0.010145682870 0.001416666228 0.032833609399 0.008513497777</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">-0.013560413 -0.003460292 0.000244876 0.000403118 0.000679194 0.001022725 0.001319722 0.001547245 0.001897419 0.002898197 0.003161606 0.004434293 0.005054035 0.005572919 0.006205483 0.006550576 0.007984506 0.008420904 0.008990829 0.009742646 0.010617126 0.012695721 0.014163882 0.016661836 0.019879784 0.023072213 0.024483956 0.026103623 0.028978114 0.032423189 0.033920980 0.038117795 0.039316849 0.042689506 0.043252372 0.044076488 0.047669265 0.049801211 0.050006115 0.050858839 0.051336789 0.052321385 0.053245556 0.055112499 0.056270118 0.057223912 0.058393799 0.060641036 0.062071755 0.062676926 0.064117912 0.073805712 0.075661331 0.077011620 0.078240444 0.078487950 0.080088294 0.082686868 0.085084208 0.091434930 0.096997774 0.100567190 0.101057861 0.105343399 0.108211256 0.111127298 0.114041792 0.115467809 0.115697560 0.118210841 0.130839661 0.139275743 0.140207361 0.141174469 0.151290272 0.159854708 0.163322912 0.165265880 0.170292384 0.175341651 0.177720995 0.179019504 0.182200564 0.209944647 0.213826479 0.214318123 0.223191579 0.240387550 0.255984040 0.261914818 0.321288796 0.327048267 0.354296166 0.396389556 0.414742246 0.452435362 0.499596843 0.527702026 0.551657229 0.595612965 0.646229521 0.652569132 0.687194031 0.742084277 0.745027780 0.746460349 0.755522062 0.758473244 0.765242961 0.784201419 0.787450532 0.789625658 0.792866696 0.798961549 0.800704634 0.819883833 0.825728803 0.832087788 0.850565686 0.856608943 0.860886511 0.866724610 0.892048419 0.896974896 0.898053070 0.903230738 0.915182887 0.917015820 0.920571912 0.979341672 1.292141792 1.484756777</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.27238147" y3="1.48482827" z3="3.28804913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.16954723" y3="1.45200083" z3="2.63987577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67670514" y3="2.36872957" z3="2.99180772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62429726" y3="1.63613334" z3="4.3250264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.45440317" y3="0.20112801" z3="3.14658864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56221461" y3="0.25753686" z3="3.79411756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.07302297" y3="0.12101449" z3="2.10928632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23941205" y3="-1.0779828" z3="3.46636817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56235428" y3="-1.94746679" z3="3.35755278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01666644" y3="-1.19693482" z3="2.68373143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94378258" y3="-1.15826458" z3="4.83037329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.61559777" y3="-2.03300903" z3="4.81572693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57281849" y3="-0.26138783" z3="4.99291155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07807294" y3="-1.34657165" z3="6.07949029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28440247" y3="-0.44068514" z3="7.62865218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65326087" y3="-1.25382342" z3="8.2789865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26156429" y3="0.47635276" z3="8.25661762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16850498" y3="-0.73520106" z3="7.20894884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.81007207" y3="-0.77784128" z3="8.1127374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.54446783" y3="0.11878627" z3="6.61227863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36062181" y3="-2.01226686" z3="6.38489125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43709055" y3="-2.11288409" z3="6.13595257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17830369" y3="-1.89418277" z3="5.42722745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13093507" y3="-3.30164871" z3="7.05054573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08286757" y3="-4.14703495" z3="6.36923258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.230562" y3="-3.24811998" z3="7.14833688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.5052782" y3="-3.58830411" z3="8.40976609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21371966" y3="-2.82964605" z3="9.15747193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1856151" y3="-4.57159235" z3="8.79981696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.61159245" y3="-3.59226361" z3="8.35118034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26611737" y3="-2.38787136" z3="6.75565189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25650249" y3="-0.2757708" z3="6.49386549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.04007674" y3="0.52392058" z3="5.77986455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14110644" y3="1.73218193" z3="9.46614214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52521643" y3="1.88690603" z3="10.37765101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.19558569" y3="1.87470595" z3="9.75177217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88097711" y3="2.52667719" z3="8.745033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.89496371" y3="0.35340843" z3="8.85052733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.23117188" y3="-0.43079639" z3="9.55351561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5076832" y3="0.25554717" z3="7.94017139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.43474583" y3="0.08863575" z3="8.46468985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.33880899" y3="-0.96055301" z3="8.12320768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.77300193" y3="0.18830902" z3="9.34338374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95186057" y3="1.03104117" z3="7.35878988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.71512481" y3="1.40563526" z3="6.46018882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.08055106" y3="1.66908076" z3="7.63988477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2724,1.4848,3.288;-4.1695,1.452,2.6399;-2.6767,2.3687,2.9918;-3.6243,1.6361,4.325;-2.4544,.2011,3.1466;-1.5622,.2575,3.7941;-2.073,.121,2.1093;-3.2394,-1.078,3.4664;-2.5624,-1.9475,3.3576;-4.0167,-1.1969,2.6837;-3.9438,-1.1583,4.8304;-4.6156,-2.033,4.8157;-4.5728,-.2614,4.9929;-3.0781,-1.3466,6.0795;-1.2844,-.4407,7.6287;-1.6533,-1.2538,8.279;-1.2616,.4764,8.2566;.1685,-.7352,7.2089;.8101,-.7778,8.1127;.5445,.1188,6.6123;.3606,-2.0123,6.3849;1.4371,-2.1129,6.136;-.1783,-1.8942,5.4272;-.1309,-3.3016,7.0505;.0829,-4.147,6.3692;-1.2306,-3.2481,7.1483;.5053,-3.5883,8.4098;.2137,-2.8296,9.1575;.1856,-4.5716,8.7998;1.6116,-3.5923,8.3512;-3.2661,-2.3879,6.7557;-2.2565,-.2758,6.4939;-2.0401,.5239,5.7799;-6.1411,1.7322,9.4661;-5.5252,1.8869,10.3777;-7.1956,1.8747,9.7518;-5.881,2.5267,8.745;-5.895,.3534,8.8505;-6.2312,-.4308,9.5535;-6.5077,.2555,7.9402;-4.4347,.0886,8.4647;-4.3388,-.9606,8.1232;-3.773,.1883,9.3434;-3.9519,1.031,7.3588;-4.7151,1.4056,6.4602;-3.0806,1.6691,7.6399;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725980350282</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">0.008546102282 0.001243362202 0.026775860524 0.008511704787</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">-0.013664921 -0.003208583 0.000280777 0.000475671 0.000685287 0.000995948 0.001242568 0.001548218 0.001947729 0.002912541 0.003236247 0.004524187 0.005055712 0.005580359 0.006272894 0.006540395 0.008007604 0.008449091 0.008990028 0.009743819 0.010617300 0.012726132 0.014165285 0.016663757 0.019886474 0.023071042 0.024482445 0.026209342 0.028976302 0.032426886 0.033920660 0.038117004 0.039476732 0.042685091 0.043343107 0.044686909 0.047680244 0.049809630 0.050035606 0.050868549 0.051339319 0.052348459 0.053245410 0.055276367 0.056293255 0.057278904 0.058394329 0.060787020 0.062075659 0.062663317 0.064958873 0.073969669 0.075746095 0.077007562 0.078240987 0.078498421 0.080114711 0.082707052 0.085433610 0.091424739 0.096999575 0.100576377 0.101058713 0.105340554 0.108213615 0.111126126 0.114041803 0.115502017 0.115717238 0.118221312 0.130842377 0.139285488 0.140288740 0.141149998 0.151289053 0.159923613 0.163322897 0.165323338 0.170316033 0.175342621 0.177813734 0.179535688 0.182295257 0.210505211 0.213977393 0.215483203 0.223223427 0.240643567 0.256199936 0.261903869 0.321321679 0.327050247 0.354286553 0.396472088 0.414835013 0.452430902 0.499601690 0.527998573 0.551656722 0.595611924 0.646233505 0.655386469 0.687197521 0.742129471 0.745027859 0.746461954 0.755565291 0.758474484 0.765242909 0.784200744 0.787461980 0.789698167 0.793089786 0.798960336 0.800703610 0.819889381 0.825729415 0.834612650 0.850567016 0.856799066 0.865863577 0.866795007 0.892048312 0.896978124 0.898156098 0.903237843 0.915374535 0.917021003 0.920582470 0.979358026 1.293172086 1.484756221</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.29035771" y3="1.4878711" z3="3.27929449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.18718888" y3="1.44442043" z3="2.63235765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.70348101" y3="2.37581176" z3="2.97925771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64173394" y3="1.63975515" z3="4.31587858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46138483" y3="0.21103431" z3="3.14171363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57022161" y3="0.27744317" z3="3.78918875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.07902266" y3="0.13088706" z3="2.10509675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23552821" y3="-1.07376462" z3="3.46438725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55168417" y3="-1.93808326" z3="3.35757126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01145735" y3="-1.20081025" z3="2.68193993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93985101" y3="-1.1566271" z3="4.82816303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.60984635" y3="-2.03279074" z3="4.81306615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56994515" y3="-0.2607735" z3="4.99351345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07446125" y3="-1.34382519" z3="6.07692577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28403741" y3="-0.43611287" z3="7.62900401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65381745" y3="-1.24760335" z3="8.28051763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.25792805" y3="0.48156966" z3="8.25630156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16877702" y3="-0.7341582" z3="7.21113177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80778638" y3="-0.77666107" z3="8.11707745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.54951385" y3="0.11804825" z3="6.61379495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36069558" y3="-2.01433193" z3="6.39002929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43886368" y3="-2.12004581" z3="6.14545094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17312085" y3="-1.89567487" z3="5.42931678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.14098547" y3="-3.30150436" z3="7.05720796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06944574" y3="-4.15126762" z3="6.37751601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24128219" y3="-3.24108573" z3="7.15320989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48912946" y3="-3.58886561" z3="8.41942147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19919709" y3="-2.82795551" z3="9.1657782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16175395" y3="-4.57003874" z3="8.80963457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59556401" y3="-3.59891413" z3="8.36476007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2598839" y3="-2.38512791" z3="6.75232238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25915468" y3="-0.26885005" z3="6.49618554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03675746" y3="0.52578959" z3="5.77817267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.12685702" y3="1.72429246" z3="9.46648313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51714814" y3="1.86370905" z3="10.3719634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.19364765" y3="1.85083972" z3="9.74885593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86887016" y3="2.52107991" z3="8.74766326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.88010086" y3="0.35226458" z3="8.84678351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.21710348" y3="-0.43539959" z3="9.54775727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.48944825" y3="0.25348303" z3="7.93309985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.42285179" y3="0.08633892" z3="8.46490406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.32547905" y3="-0.96287136" z3="8.13054083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.76247511" y3="0.1998122" z3="9.34902581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93912216" y3="1.02260711" z3="7.35340762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.70734526" y3="1.39557003" z3="6.45715647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.07111505" y3="1.67097209" z3="7.63505956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2904,1.4879,3.2793;-4.1872,1.4444,2.6324;-2.7035,2.3758,2.9793;-3.6417,1.6398,4.3159;-2.4614,.211,3.1417;-1.5702,.2774,3.7892;-2.079,.1309,2.1051;-3.2355,-1.0738,3.4644;-2.5517,-1.9381,3.3576;-4.0115,-1.2008,2.6819;-3.9399,-1.1566,4.8282;-4.6098,-2.0328,4.8131;-4.5699,-.2608,4.9935;-3.0745,-1.3438,6.0769;-1.284,-.4361,7.629;-1.6538,-1.2476,8.2805;-1.2579,.4816,8.2563;.1688,-.7342,7.2111;.8078,-.7767,8.1171;.5495,.118,6.6138;.3607,-2.0143,6.39;1.4389,-2.12,6.1455;-.1731,-1.8957,5.4293;-.141,-3.3015,7.0572;.0694,-4.1513,6.3775;-1.2413,-3.2411,7.1532;.4891,-3.5889,8.4194;.1992,-2.828,9.1658;.1618,-4.57,8.8096;1.5956,-3.5989,8.3648;-3.2599,-2.3851,6.7523;-2.2592,-.2689,6.4962;-2.0368,.5258,5.7782;-6.1269,1.7243,9.4665;-5.5171,1.8637,10.372;-7.1936,1.8508,9.7489;-5.8689,2.5211,8.7477;-5.8801,.3523,8.8468;-6.2171,-.4354,9.5478;-6.4894,.2535,7.9331;-4.4229,.0863,8.4649;-4.3255,-.9629,8.1305;-3.7625,.1998,9.349;-3.9391,1.0226,7.3534;-4.7073,1.3956,6.4572;-3.0711,1.671,7.6351;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725977099565</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">0.012702290322 0.001413539665 0.028828204435 0.008513595852</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">-0.013867498 -0.003904972 0.000249252 0.000462020 0.000692246 0.001030199 0.001281631 0.001548803 0.001974585 0.002915300 0.003259432 0.004531367 0.005067143 0.005579724 0.006424465 0.006538415 0.008035430 0.008536102 0.008987557 0.009743087 0.010612305 0.012899893 0.014184307 0.016694276 0.019919429 0.023097276 0.024494350 0.026591176 0.029010593 0.032430117 0.033921085 0.038119086 0.039712764 0.042688446 0.043368050 0.044978462 0.047718564 0.049812620 0.050061117 0.050886421 0.051350086 0.052364721 0.053246403 0.055262301 0.056364968 0.057381492 0.058392158 0.060802251 0.062072420 0.063019376 0.066513494 0.074090822 0.076249223 0.077035187 0.078259375 0.078505003 0.080171124 0.082717341 0.085721351 0.091482465 0.096998649 0.100673516 0.101061373 0.105340898 0.108213942 0.111126489 0.114046441 0.115525830 0.115715926 0.118234704 0.130841300 0.139334010 0.140492266 0.141156451 0.151290327 0.160142472 0.163338933 0.165444226 0.170338793 0.175355942 0.177897339 0.180276715 0.182391831 0.210762997 0.214020060 0.215932618 0.223330631 0.240961031 0.256462026 0.261975190 0.321325165 0.327072076 0.354295980 0.396638059 0.414969579 0.452430855 0.499606169 0.528180522 0.551664784 0.595612478 0.646262815 0.657145125 0.687202322 0.742146320 0.745062927 0.746482376 0.755575942 0.758475100 0.765245469 0.784200385 0.787461460 0.789813101 0.793098426 0.798971025 0.800758842 0.819894113 0.825732061 0.836690054 0.850583727 0.856912476 0.866752639 0.875384138 0.892048359 0.896979143 0.898298185 0.903238083 0.915408454 0.917020872 0.920583240 0.979390994 1.293169992 1.484759260</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.30207064" y3="1.48683956" z3="3.26547795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.20176785" y3="1.43217527" z3="2.62197601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.72201983" y3="2.37651626" z3="2.95599182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.65017612" y3="1.64377056" z3="4.30307862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4653021" y3="0.21438733" z3="3.13470282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57477041" y3="0.28971029" z3="3.78234862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.08200328" y3="0.13073632" z3="2.09851309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23247428" y3="-1.07287134" z3="3.46340453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54440106" y3="-1.93420946" z3="3.36078397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00737222" y3="-1.20765945" z3="2.68126689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93688475" y3="-1.15252868" z3="4.8272526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.60785699" y3="-2.02787924" z3="4.81393874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56541049" y3="-0.25569259" z3="4.99228105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07233929" y3="-1.338227" z3="6.07614984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28353572" y3="-0.43007957" z3="7.6300878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65693137" y3="-1.23876474" z3="8.28432577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.25452388" y3="0.48990793" z3="8.25468128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16893653" y3="-0.73398235" z3="7.21532744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.8047665" y3="-0.77805784" z3="8.12324994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.5545207" y3="0.11689786" z3="6.61960048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36086087" y3="-2.01411459" z3="6.39583093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43990696" y3="-2.12240018" z3="6.16017602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16397424" y3="-1.89296968" z3="5.43046381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.14818718" y3="-3.29948161" z3="7.05673321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06536864" y3="-4.144731" z3="6.37660502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24741104" y3="-3.23789343" z3="7.14459621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47061871" y3="-3.59239823" z3="8.42274182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17988683" y3="-2.83069753" z3="9.16751881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.13292574" y3="-4.57155542" z3="8.80947129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57770724" y3="-3.61080015" z3="8.37670855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.25802147" y3="-2.37854607" z3="6.75225479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2588291" y3="-0.26067775" z3="6.49750985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03210506" y3="0.53023495" z3="5.77602542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13118037" y3="1.71388194" z3="9.46896786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.52764384" y3="1.8674875" z3="10.39143203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.19224637" y3="1.84195611" z3="9.74405808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86768086" y3="2.51610096" z3="8.75890093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.8664484" y3="0.34116032" z3="8.8474489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.20014668" y3="-0.45167361" z3="9.54436085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47224588" y3="0.23597932" z3="7.92691887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.40404936" y3="0.08838783" z3="8.4698978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.30052001" y3="-0.96336599" z3="8.14325891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.746778" y3="0.20475974" z3="9.34819006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92604463" y3="1.02139985" z3="7.35066396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.69950216" y3="1.39327909" z3="6.4578974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.06661259" y3="1.67614475" z3="7.63481761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.3021,1.4868,3.2655;-4.2018,1.4322,2.622;-2.722,2.3765,2.956;-3.6502,1.6438,4.3031;-2.4653,.2144,3.1347;-1.5748,.2897,3.7823;-2.082,.1307,2.0985;-3.2325,-1.0729,3.4634;-2.5444,-1.9342,3.3608;-4.0074,-1.2077,2.6813;-3.9369,-1.1525,4.8273;-4.6079,-2.0279,4.8139;-4.5654,-.2557,4.9923;-3.0723,-1.3382,6.0761;-1.2835,-.4301,7.6301;-1.6569,-1.2388,8.2843;-1.2545,.4899,8.2547;.1689,-.734,7.2153;.8048,-.7781,8.1232;.5545,.1169,6.6196;.3609,-2.0141,6.3958;1.4399,-2.1224,6.1602;-.164,-1.893,5.4305;-.1482,-3.2995,7.0567;.0654,-4.1447,6.3766;-1.2474,-3.2379,7.1446;.4706,-3.5924,8.4227;.1799,-2.8307,9.1675;.1329,-4.5716,8.8095;1.5777,-3.6108,8.3767;-3.258,-2.3785,6.7523;-2.2588,-.2607,6.4975;-2.0321,.5302,5.776;-6.1312,1.7139,9.469;-5.5276,1.8675,10.3914;-7.1922,1.842,9.7441;-5.8677,2.5161,8.7589;-5.8664,.3412,8.8474;-6.2001,-.4517,9.5444;-6.4722,.236,7.9269;-4.404,.0884,8.4699;-4.3005,-.9634,8.1433;-3.7468,.2048,9.3482;-3.926,1.0214,7.3507;-4.6995,1.3933,6.4579;-3.0666,1.6761,7.6348;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725969349781</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">0.010268191290 0.001314615144 0.031152233049 0.008514004351</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">-0.013614240 -0.003183532 0.000235357 0.000469562 0.000692388 0.001012774 0.001208927 0.001562040 0.002021414 0.002919443 0.003292136 0.004531424 0.005070502 0.005581637 0.006401852 0.006593364 0.008029714 0.008534338 0.008986081 0.009750154 0.010604792 0.012891868 0.014189794 0.016714700 0.019937226 0.023186867 0.024506419 0.027275562 0.029055982 0.032433772 0.033925365 0.038121881 0.039729216 0.042698886 0.043369907 0.045131240 0.047751383 0.049812302 0.050063352 0.050890529 0.051359499 0.052370812 0.053249153 0.055273922 0.056368089 0.057425912 0.058391008 0.060815583 0.062071654 0.063580501 0.068055233 0.074138161 0.076707432 0.077286146 0.078321469 0.078527402 0.081099477 0.082732307 0.085836334 0.091483597 0.096998431 0.100923313 0.101165524 0.105351714 0.108226388 0.111127537 0.114049196 0.115523569 0.115720631 0.118235941 0.130840883 0.139402127 0.140709411 0.141701852 0.151301652 0.160765149 0.163350077 0.165643762 0.170350770 0.175354233 0.177981118 0.181050623 0.182586062 0.210792460 0.214047898 0.215970903 0.223431153 0.241129232 0.256553089 0.261956786 0.321329802 0.327084666 0.354368603 0.397049217 0.415253285 0.452456687 0.499663876 0.528288327 0.551667662 0.595657011 0.646309610 0.657294561 0.687234865 0.742161770 0.745113195 0.746487810 0.755576440 0.758475217 0.765248089 0.784202738 0.787466613 0.791813636 0.793102362 0.799014539 0.800891539 0.819913350 0.825731987 0.838284529 0.850660708 0.856921397 0.866759366 0.883969076 0.892098067 0.897006702 0.898404153 0.903244324 0.916247600 0.917123374 0.920597537 0.979402098 1.293248664 1.484762555</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.30500093" y3="1.48166996" z3="3.25122259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.2068429" y3="1.41875786" z3="2.61147904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.72812474" y3="2.36953307" z3="2.93067325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.649507" y3="1.6472781" z3="4.28886033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46562614" y3="0.21008461" z3="3.12866244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.57513978" y3="0.29100591" z3="3.7760767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.08181586" y3="0.12059514" z3="2.09290211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23117278" y3="-1.07601379" z3="3.46517354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5422928" y3="-1.93736254" z3="3.36829593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00558818" y3="-1.21638431" z3="2.68357386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93616518" y3="-1.14709283" z3="4.8291735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6104987" y3="-2.01988261" z3="4.81966983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56081927" y3="-0.24698083" z3="4.99146698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07175959" y3="-1.3314553" z3="6.0777946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28258604" y3="-0.42388621" z3="7.63153229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65744965" y3="-1.23138698" z3="8.2850522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.25298193" y3="0.49525475" z3="8.255769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16977759" y3="-0.73076846" z3="7.2189688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80317974" y3="-0.77836787" z3="8.12842525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.55862958" y3="0.12020337" z3="6.62607335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36220551" y3="-2.00943652" z3="6.39707773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44216181" y3="-2.11980433" z3="6.16705688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.157847" y3="-1.88535245" z3="5.42951308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.15446031" y3="-3.29529472" z3="7.05143544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06144491" y3="-4.14207959" z3="6.37140131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.25493705" y3="-3.229192" z3="7.13155694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45143033" y3="-3.59371431" z3="8.42215681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1581519" y3="-2.83133374" z3="9.16541742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.10600632" y3="-4.57149462" z3="8.80394017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.55825808" y3="-3.61735393" z3="8.38589494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.25642743" y3="-2.37083149" z3="6.75454645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25874213" y3="-0.25247191" z3="6.49939295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.02844136" y3="0.5350323" z3="5.77560549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.12985396" y3="1.70124076" z3="9.47836946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53505699" y3="1.83633527" z3="10.39510999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20028594" y3="1.81771804" z3="9.74412882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86834542" y3="2.50880526" z3="8.77189703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.85764558" y3="0.33548238" z3="8.84665044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.19021701" y3="-0.4635476" z3="9.53706025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45774995" y3="0.24175266" z3="7.92989492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.39160292" y3="0.09253404" z3="8.47452066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.27803998" y3="-0.95899286" z3="8.15301527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.73782097" y3="0.22573552" z3="9.36073025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9147128" y3="1.02358932" z3="7.35285199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.69385313" y3="1.39538206" z3="6.46255178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.0558032" y3="1.68294765" z3="7.63526618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.305,1.4817,3.2512;-4.2068,1.4188,2.6115;-2.7281,2.3695,2.9307;-3.6495,1.6473,4.2889;-2.4656,.2101,3.1287;-1.5751,.291,3.7761;-2.0818,.1206,2.0929;-3.2312,-1.076,3.4652;-2.5423,-1.9374,3.3683;-4.0056,-1.2164,2.6836;-3.9362,-1.1471,4.8292;-4.6105,-2.0199,4.8197;-4.5608,-.247,4.9915;-3.0718,-1.3315,6.0778;-1.2826,-.4239,7.6315;-1.6574,-1.2314,8.2851;-1.253,.4953,8.2558;.1698,-.7308,7.219;.8032,-.7784,8.1284;.5586,.1202,6.6261;.3622,-2.0094,6.3971;1.4422,-2.1198,6.1671;-.1578,-1.8854,5.4295;-.1545,-3.2953,7.0514;.0614,-4.1421,6.3714;-1.2549,-3.2292,7.1316;.4514,-3.5937,8.4222;.1582,-2.8313,9.1654;.106,-4.5715,8.8039;1.5583,-3.6174,8.3859;-3.2564,-2.3708,6.7545;-2.2587,-.2525,6.4994;-2.0284,.535,5.7756;-6.1299,1.7012,9.4784;-5.5351,1.8363,10.3951;-7.2003,1.8177,9.7441;-5.8683,2.5088,8.7719;-5.8576,.3355,8.8467;-6.1902,-.4635,9.5371;-6.4577,.2418,7.9299;-4.3916,.0925,8.4745;-4.278,-.959,8.153;-3.7378,.2257,9.3607;-3.9147,1.0236,7.3529;-4.6939,1.3954,6.4626;-3.0558,1.6829,7.6353;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725957392303</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">0.008046959896 0.001251770319 0.029275318962 0.008512216520</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">-0.013282058 -0.002605513 0.000219737 0.000479313 0.000693859 0.000975630 0.001149628 0.001558392 0.002088746 0.002977632 0.003278853 0.004576794 0.005078513 0.005626219 0.006391446 0.006642772 0.008031684 0.008536227 0.008987221 0.009743860 0.010604261 0.012895981 0.014191509 0.016716883 0.019936765 0.023172388 0.024507496 0.027371266 0.029120937 0.032432565 0.033926503 0.038123497 0.039749809 0.042696818 0.043371961 0.045113646 0.047762929 0.049813328 0.050063190 0.050897433 0.051358117 0.052370090 0.053249238 0.055273924 0.056373305 0.057422177 0.058389783 0.060828613 0.062072524 0.063678739 0.068449925 0.074131602 0.076733326 0.077373586 0.078339125 0.078547708 0.082622156 0.083253575 0.086120699 0.091574318 0.096998543 0.100978326 0.101467343 0.105403791 0.108229725 0.111130378 0.114054264 0.115519078 0.115719822 0.118236935 0.130841995 0.139406751 0.140796574 0.142613075 0.151297808 0.161626524 0.163367764 0.165836758 0.170377486 0.175354163 0.178001310 0.181606716 0.182757566 0.210848126 0.214044412 0.215970694 0.223514701 0.241273962 0.256658025 0.262015481 0.321330939 0.327110532 0.354363321 0.397025011 0.415251792 0.452456360 0.499661319 0.528323005 0.551682620 0.595655830 0.646353393 0.657811873 0.687234990 0.742178933 0.745126989 0.746507017 0.755585853 0.758476248 0.765251331 0.784204458 0.787500416 0.792949298 0.794940679 0.799089541 0.800960301 0.819918681 0.825732135 0.838688517 0.850722821 0.856923025 0.866759853 0.889561382 0.892161435 0.897007079 0.898567410 0.903244792 0.916932926 0.918956714 0.920597128 0.979402808 1.293653035 1.484763120</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.2958446" y3="1.47327704" z3="3.23889372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.19448323" y3="1.40974626" z3="2.59690313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.71567848" y3="2.35688841" z3="2.91587683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64301946" y3="1.646437" z3="4.27357937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.46078374" y3="0.1980591" z3="3.12659899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5727508" y3="0.27975168" z3="3.77652289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.07391291" y3="0.10083971" z3="2.09298704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23210758" y3="-1.08284263" z3="3.4688349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54674468" y3="-1.94769752" z3="3.37855802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.0058208" y3="-1.22486085" z3="2.68697131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93829414" y3="-1.14203944" z3="4.8328207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.61830556" y3="-2.01055042" z3="4.82810936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55703849" y3="-0.23713982" z3="4.99147918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07322483" y3="-1.32624341" z3="6.08075646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28172697" y3="-0.41819847" z3="7.63197232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65547576" y3="-1.22628633" z3="8.28577082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.25172745" y3="0.50078881" z3="8.25721389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.17051125" y3="-0.72325045" z3="7.21809708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80332785" y3="-0.77324662" z3="8.12798336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.56028797" y3="0.12941677" z3="6.62741157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36239248" y3="-2.00081427" z3="6.39311576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44365518" y3="-2.11504004" z3="6.16627765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15299127" y3="-1.87152016" z3="5.42356957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16295307" y3="-3.28709571" z3="7.04304727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05294837" y3="-4.13370597" z3="6.3622569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26358102" y3="-3.21770367" z3="7.12003544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.43553267" y3="-3.58903856" z3="8.41609388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14191065" y3="-2.82606451" z3="9.15904551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.08217012" y3="-4.56593613" z3="8.79554253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.54294514" y3="-3.61814359" z3="8.38498279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.25802009" y3="-2.36544038" z3="6.75833383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25958781" y3="-0.24745184" z3="6.50121307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03118155" y3="0.54037797" z3="5.77704251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13233362" y3="1.68716594" z3="9.48763709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55029432" y3="1.82343463" z3="10.42438531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20122445" y3="1.80460034" z3="9.74492739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8573836" y3="2.50085572" z3="8.79653163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.85263601" y3="0.3315057" z3="8.84669602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.19125215" y3="-0.47179156" z3="9.52673178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.44337383" y3="0.23504045" z3="7.91473563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.38548843" y3="0.09481279" z3="8.48193342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.26428516" y3="-0.95801839" z3="8.16256456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.73642098" y3="0.22708442" z3="9.36567019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90987338" y3="1.0261406" z3="7.35835755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.68905754" y3="1.39917485" z3="6.46924425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.05077273" y3="1.68517876" z3="7.64057577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2958,1.4733,3.2389;-4.1945,1.4097,2.5969;-2.7157,2.3569,2.9159;-3.643,1.6464,4.2736;-2.4608,.1981,3.1266;-1.5728,.2798,3.7765;-2.0739,.1008,2.093;-3.2321,-1.0828,3.4688;-2.5467,-1.9477,3.3786;-4.0058,-1.2249,2.687;-3.9383,-1.142,4.8328;-4.6183,-2.0106,4.8281;-4.557,-.2371,4.9915;-3.0732,-1.3262,6.0808;-1.2817,-.4182,7.632;-1.6555,-1.2263,8.2858;-1.2517,.5008,8.2572;.1705,-.7233,7.2181;.8033,-.7732,8.128;.5603,.1294,6.6274;.3624,-2.0008,6.3931;1.4437,-2.115,6.1663;-.153,-1.8715,5.4236;-.163,-3.2871,7.043;.0529,-4.1337,6.3623;-1.2636,-3.2177,7.12;.4355,-3.589,8.4161;.1419,-2.8261,9.159;.0822,-4.5659,8.7955;1.5429,-3.6181,8.385;-3.258,-2.3654,6.7583;-2.2596,-.2475,6.5012;-2.0312,.5404,5.777;-6.1323,1.6872,9.4876;-5.5503,1.8234,10.4244;-7.2012,1.8046,9.7449;-5.8574,2.5009,8.7965;-5.8526,.3315,8.8467;-6.1913,-.4718,9.5267;-6.4434,.235,7.9147;-4.3855,.0948,8.4819;-4.2643,-.958,8.1626;-3.7364,.2271,9.3657;-3.9099,1.0261,7.3584;-4.6891,1.3992,6.4692;-3.0508,1.6852,7.6406;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725932604023</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">0.006429091624 0.001113640086 0.030061887156 0.008512563937</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">-0.012932751 -0.002924172 0.000235208 0.000489241 0.000702059 0.000904710 0.001137713 0.001570444 0.002205173 0.003090640 0.003319075 0.004594695 0.005091045 0.005742072 0.006385476 0.006714814 0.008044278 0.008588669 0.008986656 0.009748747 0.010595592 0.012992998 0.014222379 0.016728769 0.019938605 0.023173173 0.024509696 0.027541434 0.029130408 0.032433395 0.033926575 0.038122997 0.039780759 0.042696707 0.043371124 0.045126845 0.047762800 0.049813301 0.050066317 0.050919656 0.051373418 0.052411820 0.053265297 0.055363658 0.056444475 0.057517391 0.058390462 0.060849603 0.062072385 0.063766753 0.068515144 0.074129886 0.076732794 0.077369072 0.078340819 0.078553670 0.082681332 0.084401643 0.086750177 0.091726867 0.096998382 0.100982054 0.102095475 0.105566800 0.108240899 0.111140360 0.114053336 0.115524775 0.115719613 0.118254973 0.130846364 0.139407654 0.140835897 0.144279122 0.151303783 0.162459591 0.163502339 0.166095769 0.170416807 0.175354386 0.178017839 0.181786231 0.182901433 0.210856544 0.214083699 0.215981591 0.223541871 0.241308446 0.256661841 0.262500766 0.321330109 0.327109430 0.354397663 0.397079297 0.415309106 0.452474451 0.499663662 0.528323655 0.551688221 0.595655949 0.646386842 0.657895743 0.687244445 0.742204133 0.745146274 0.746509180 0.755596497 0.758476417 0.765252814 0.784208018 0.787509803 0.793037055 0.798378833 0.799932104 0.801220364 0.819918615 0.825735069 0.838977577 0.850747951 0.856930365 0.866777815 0.891216964 0.892334389 0.897007375 0.898631678 0.903265073 0.916943500 0.920543631 0.922118320 0.979404060 1.293649615 1.484782659</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.27403385" y3="1.46368601" z3="3.2341766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.17420098" y3="1.40429413" z3="2.59137723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68561659" y3="2.34171997" z3="2.90721464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62106653" y3="1.64399515" z3="4.26869716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.449958" y3="0.18060326" z3="3.12913719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.56338736" y3="0.25622208" z3="3.7820509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.06058536" y3="0.0761156" z3="2.09703175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23498105" y3="-1.09129935" z3="3.47366219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55833029" y3="-1.9634035" z3="3.38794216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00863692" y3="-1.22818568" z3="2.6909465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94306357" y3="-1.13779612" z3="4.83705563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.62957875" y3="-2.00120399" z3="4.83644584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55484597" y3="-0.2274517" z3="4.99036847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.07717201" y3="-1.32319312" z3="6.08426861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28356451" y3="-0.4162373" z3="7.63315564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65553629" y3="-1.22624693" z3="8.28596747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.25548343" y3="0.50222107" z3="8.25955571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16841963" y3="-0.71763952" z3="7.21685431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80319004" y3="-0.77014937" z3="8.12496711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.55511481" y3="0.13788518" z3="6.62890411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35941643" y3="-1.99105995" z3="6.38676294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43967774" y3="-2.10321407" z3="6.15968538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15615446" y3="-1.85791835" z3="5.41803729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16453946" y3="-3.27903452" z3="7.03059491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.05642928" y3="-4.12087361" z3="6.34819947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26480232" y3="-3.2130705" z3="7.10329831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.42873297" y3="-3.58380573" z3="8.40523253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12951787" y3="-2.82462409" z3="9.14846989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.0776229" y3="-4.56188607" z3="8.77985769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5355531" y3="-3.60943674" z3="8.37956189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26176499" y3="-2.36303667" z3="6.76117242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26079162" y3="-0.24643452" z3="6.50237376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.03602202" y3="0.54391745" z3="5.77966231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13700124" y3="1.68445982" z3="9.49639813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55135938" y3="1.81155633" z3="10.42317953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20733312" y3="1.79764419" z3="9.75237376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86817006" y3="2.50461787" z3="8.80607257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.85458709" y3="0.3258247" z3="8.85015923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.18522969" y3="-0.48578795" z3="9.52975826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45025109" y3="0.24048249" z3="7.92957474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.38674917" y3="0.09531271" z3="8.48299774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.26532936" y3="-0.95570396" z3="8.16333087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.73679895" y3="0.23228095" z3="9.37089718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91197136" y3="1.03182177" z3="7.36449834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.68706236" y3="1.40983276" z3="6.47551869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.05168438" y3="1.68465603" z3="7.65044119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.274,1.4637,3.2342;-4.1742,1.4043,2.5914;-2.6856,2.3417,2.9072;-3.6211,1.644,4.2687;-2.45,.1806,3.1291;-1.5634,.2562,3.7821;-2.0606,.0761,2.097;-3.235,-1.0913,3.4737;-2.5583,-1.9634,3.3879;-4.0086,-1.2282,2.6909;-3.9431,-1.1378,4.8371;-4.6296,-2.0012,4.8364;-4.5548,-.2275,4.9904;-3.0772,-1.3232,6.0843;-1.2836,-.4162,7.6332;-1.6555,-1.2262,8.286;-1.2555,.5022,8.2596;.1684,-.7176,7.2169;.8032,-.7701,8.125;.5551,.1379,6.6289;.3594,-1.9911,6.3868;1.4397,-2.1032,6.1597;-.1562,-1.8579,5.418;-.1645,-3.279,7.0306;.0564,-4.1209,6.3482;-1.2648,-3.2131,7.1033;.4287,-3.5838,8.4052;.1295,-2.8246,9.1485;.0776,-4.5619,8.7799;1.5356,-3.6094,8.3796;-3.2618,-2.363,6.7612;-2.2608,-.2464,6.5024;-2.036,.5439,5.7797;-6.137,1.6845,9.4964;-5.5514,1.8116,10.4232;-7.2073,1.7976,9.7524;-5.8682,2.5046,8.8061;-5.8546,.3258,8.8502;-6.1852,-.4858,9.5298;-6.4503,.2405,7.9296;-4.3867,.0953,8.483;-4.2653,-.9557,8.1633;-3.7368,.2323,9.3709;-3.912,1.0318,7.3645;-4.6871,1.4098,6.4755;-3.0517,1.6847,7.6504;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725945378075</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">0.006091416255 0.001011104649 0.034267098106 0.008512507577</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">-0.012904755 -0.002582119 0.000241935 0.000507366 0.000703690 0.000837198 0.001126046 0.001566211 0.002251950 0.003099452 0.003359973 0.004619279 0.005113360 0.005831788 0.006403534 0.006754286 0.008037861 0.008626763 0.009029599 0.009739876 0.010592303 0.013093074 0.014320378 0.016768324 0.019950181 0.023173833 0.024520757 0.027617686 0.029146128 0.032438042 0.033926584 0.038129981 0.039901865 0.042697719 0.043375152 0.045136780 0.047795745 0.049813541 0.050082478 0.050947452 0.051411313 0.052527791 0.053342040 0.055575999 0.056519042 0.057853130 0.058399349 0.060873261 0.062075767 0.063752741 0.068511969 0.074129634 0.076732509 0.077389958 0.078347490 0.078560557 0.082710981 0.084727021 0.087112347 0.092107493 0.096998979 0.100982169 0.102537024 0.105686908 0.108238155 0.111144475 0.114053503 0.115521223 0.115719970 0.118261363 0.130854424 0.139410243 0.140898919 0.146030447 0.151317414 0.162824137 0.163933936 0.166400954 0.170478485 0.175367120 0.178017023 0.181799018 0.182908517 0.210866788 0.214151510 0.216002852 0.223589996 0.241316471 0.256660881 0.262707060 0.321347878 0.327117277 0.354543339 0.397782046 0.415614080 0.452477237 0.499706550 0.528348359 0.551714568 0.595678679 0.646388791 0.657976762 0.687258019 0.742227883 0.745168031 0.746509403 0.755600832 0.758481718 0.765260883 0.784208820 0.787542555 0.793135351 0.798844562 0.800860508 0.803154282 0.819935878 0.825735101 0.838974461 0.850747501 0.856931805 0.866778017 0.891668485 0.892794986 0.897018843 0.899512536 0.903267178 0.916956346 0.920592019 0.925076403 0.979407594 1.293676154 1.484787269</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.2508469" y3="1.45753305" z3="3.23878488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.14694199" y3="1.40982463" z3="2.59104562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65134949" y3="2.32948536" z3="2.91804521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60206441" y3="1.63946739" z3="4.27080247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.43951707" y3="0.16614793" z3="3.13479771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.55379866" y3="0.23184267" z3="3.79032409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.04835526" y3="0.05900369" z3="2.1035879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23864226" y3="-1.09783014" z3="3.47645302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57080153" y3="-1.97695582" z3="3.3918002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01249993" y3="-1.22626716" z3="2.69228779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94887423" y3="-1.13715549" z3="4.83889786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.63995655" y3="-1.99688496" z3="4.8392825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55595086" y3="-0.22313654" z3="4.98959702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08369627" y3="-1.32475615" z3="6.08621665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26299626" y3="0.49747435" z3="8.26429005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16359843" y3="-0.71191508" z3="7.21256007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80145303" y3="-0.76484345" z3="8.11865562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.54496012" y3="0.14687622" z3="6.62564679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35684645" y3="-1.98214252" z3="6.37790521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43687487" y3="-2.09071647" z3="6.14617768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16375516" y3="-1.84840831" z3="5.41180061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1611486" y3="-3.27335059" z3="7.02171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06085771" y3="-4.11698758" z3="6.33898151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2623335" y3="-3.21002648" z3="7.0968476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.43551199" y3="-3.57597528" z3="8.39529407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13427856" y3="-2.81682693" z3="9.1390732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.0883924" y3="-4.5560737" z3="8.77094661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5428545" y3="-3.59694699" z3="8.36750473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2666367" y3="-2.36639308" z3="6.76103011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26868657" y3="-0.24785639" z3="6.50552286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.04587221" y3="0.54403885" z3="5.78438336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13497503" y3="1.68700299" z3="9.49882136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.54787505" y3="1.81630292" z3="10.42968117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20457218" y3="1.80542266" z3="9.75789131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86263715" y3="2.50035992" z3="8.80570385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.86287663" y3="0.33054947" z3="8.85558802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.20307584" y3="-0.47090119" z3="9.53422603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45593935" y3="0.24108709" z3="7.92615064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.3967055" y3="0.09180117" z3="8.48852682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.27570578" y3="-0.95963738" z3="8.16089781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7463151" y3="0.21704976" z3="9.37374118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91908361" y3="1.02986326" z3="7.37164034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.69614884" y3="1.4084411" z3="6.48246763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.05415719" y3="1.68265966" z3="7.6548682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2508,1.4575,3.2388;-4.1469,1.4098,2.591;-2.6513,2.3295,2.918;-3.6021,1.6395,4.2708;-2.4395,.1661,3.1348;-1.5538,.2318,3.7903;-2.0484,.059,2.1036;-3.2386,-1.0978,3.4765;-2.5708,-1.977,3.3918;-4.0125,-1.2263,2.6923;-3.9489,-1.1372,4.8389;-4.64,-1.9969,4.8393;-4.556,-.2231,4.9896;-3.0837,-1.3248,6.0862;-1.2886,-.4179,7.6339;-1.6562,-1.2319,8.2835;-1.263,.4975,8.2643;.1636,-.7119,7.2126;.8015,-.7648,8.1187;.545,.1469,6.6256;.3568,-1.9821,6.3779;1.4369,-2.0907,6.1462;-.1638,-1.8484,5.4118;-.1611,-3.2734,7.0217;.0609,-4.117,6.339;-1.2623,-3.21,7.0968;.4355,-3.576,8.3953;.1343,-2.8168,9.1391;.0884,-4.5561,8.7709;1.5429,-3.5969,8.3675;-3.2666,-2.3664,6.761;-2.2687,-.2479,6.5055;-2.0459,.544,5.7844;-6.135,1.687,9.4988;-5.5479,1.8163,10.4297;-7.2046,1.8054,9.7579;-5.8626,2.5004,8.8057;-5.8629,.3305,8.8556;-6.2031,-.4709,9.5342;-6.4559,.2411,7.9262;-4.3967,.0918,8.4885;-4.2757,-.9596,8.1609;-3.7463,.217,9.3737;-3.9191,1.0299,7.3716;-4.6961,1.4084,6.4825;-3.0542,1.6827,7.6549;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726004225153</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">0.004827922772 0.000884755601 0.030875925782 0.008513427200</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">-0.012904267 -0.001723656 0.000249967 0.000470733 0.000605030 0.000703984 0.001146604 0.001576737 0.002262723 0.003110919 0.003367793 0.004613732 0.005110848 0.005823214 0.006384779 0.006761170 0.008036426 0.008671916 0.009025708 0.009769190 0.010614364 0.013137670 0.014476740 0.016880604 0.019996782 0.023169007 0.024534860 0.027757605 0.029144015 0.032438738 0.033926934 0.038128128 0.040264786 0.042706428 0.043393198 0.045149643 0.047843174 0.049813728 0.050093765 0.050946715 0.051431796 0.052612122 0.053435886 0.055973533 0.056615050 0.058160642 0.058422051 0.060876867 0.062075656 0.063767546 0.068571731 0.074140849 0.076733528 0.077408395 0.078354753 0.078571826 0.082727075 0.084799529 0.087280051 0.092151497 0.096998671 0.100982474 0.102638946 0.105751377 0.108238584 0.111151882 0.114057491 0.115522248 0.115720470 0.118264475 0.130853994 0.139411891 0.140897828 0.147284005 0.151328613 0.163024456 0.164270692 0.166915560 0.170539621 0.175394851 0.178019117 0.181823686 0.182915779 0.210880171 0.214157092 0.216007081 0.223603389 0.241353806 0.256667052 0.262993623 0.321389073 0.327121081 0.354548958 0.398463004 0.415735626 0.452507066 0.499719841 0.528427552 0.551717288 0.595696042 0.646389564 0.657986187 0.687279392 0.742270450 0.745167672 0.746511718 0.755601068 0.758481668 0.765285328 0.784213238 0.787542669 0.793247614 0.798871992 0.800901124 0.804578791 0.819951297 0.825738350 0.839234592 0.850774464 0.856936822 0.866809146 0.891673618 0.892826285 0.897021439 0.900830150 0.903313498 0.916960076 0.920595970 0.927142179 0.979413501 1.294691577 1.484859117</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.23114405" y3="1.45564366" z3="3.24656038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.12323558" y3="1.42205842" z3="2.59281529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.62047357" y3="2.32323339" z3="2.93616563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58720567" y3="1.63506307" z3="4.27703381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4330689" y3="0.15633059" z3="3.13971765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54802035" y3="0.21112076" z3="3.79673355">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.04182953" y3="0.04838151" z3="2.10885263">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24423167" y3="-1.10097895" z3="3.47722315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58427781" y3="-1.98571829" z3="3.38949195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01985598" y3="-1.21996064" z3="2.69319507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95329874" y3="-1.13847741" z3="4.84039677">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55855851" y3="-0.223385" z3="4.99049004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a14" x3="-3.0864709" y3="-1.32738575" z3="6.08700258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.2899993" y3="-0.42120608" z3="7.6333682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65455198" y3="-1.23824294" z3="8.28145279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26566309" y3="0.49291744" z3="8.266377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16224648" y3="-0.70988946" z3="7.20852966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80241002" y3="-0.76133257" z3="8.11288913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35684604" y3="-1.97984062" z3="6.37274842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43656099" y3="-2.08543802" z3="6.13696959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.15448187" y3="-3.27321133" z3="7.01826538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.06765089" y3="-4.11381456" z3="6.33334966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.25505665" y3="-3.21516722" z3="7.09916117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45159748" y3="-3.5738534" z3="8.38789547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15008154" y3="-2.81874821" z3="9.13494527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1126197" y3="-4.55651247" z3="8.76320876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.55882559" y3="-3.58782373" z3="8.35398247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26769741" y3="-2.37048662" z3="6.75995441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27108664" y3="-0.25117286" z3="6.50636157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05131049" y3="0.5433952" z3="5.78657812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14096696" y3="1.69759274" z3="9.50011636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.54676578" y3="1.8268916" z3="10.42447632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20646747" y3="1.82195779" z3="9.76649631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86967646" y3="2.5097765" z3="8.80398712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.87465558" y3="0.3354407" z3="8.85780508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.20807578" y3="-0.47109457" z3="9.54267312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47663288" y3="0.24847632" z3="7.9385785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.41086417" y3="0.08931136" z3="8.48380641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.30497154" y3="-0.95853694" z3="8.15484352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7564569" y3="0.21022265" z3="9.3701832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93164112" y3="1.02959297" z3="7.37131807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.7013062" y3="1.41062436" z3="6.48019714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.06945299" y3="1.67834951" z3="7.6606081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2311,1.4556,3.2466;-4.1232,1.4221,2.5928;-2.6205,2.3232,2.9362;-3.5872,1.6351,4.277;-2.4331,.1563,3.1397;-1.548,.2111,3.7967;-2.0418,.0484,2.1089;-3.2442,-1.101,3.4772;-2.5843,-1.9857,3.3895;-4.0199,-1.22,2.6932;-3.9533,-1.1385,4.8404;-4.6461,-1.9969,4.8415;-4.5586,-.2234,4.9905;-3.0865,-1.3274,6.087;-1.29,-.4212,7.6334;-1.6546,-1.2382,8.2815;-1.2657,.4929,8.2664;.1622,-.7099,7.2085;.8024,-.7613,8.1129;.5396,.1506,6.6212;.3568,-1.9798,6.3727;1.4366,-2.0854,6.137;-.1668,-1.8474,5.4083;-.1545,-3.2732,7.0183;.0677,-4.1138,6.3333;-1.2551,-3.2152,7.0992;.4516,-3.5739,8.3879;.1501,-2.8187,9.1349;.1126,-4.5565,8.7632;1.5588,-3.5878,8.354;-3.2677,-2.3705,6.76;-2.2711,-.2512,6.5064;-2.0513,.5434,5.7866;-6.141,1.6976,9.5001;-5.5468,1.8269,10.4245;-7.2065,1.822,9.7665;-5.8697,2.5098,8.804;-5.8747,.3354,8.8578;-6.2081,-.4711,9.5427;-6.4766,.2485,7.9386;-4.4109,.0893,8.4838;-4.305,-.9585,8.1548;-3.7565,.2102,9.3702;-3.9316,1.0296,7.3713;-4.7013,1.4106,6.4802;-3.0695,1.6783,7.6606;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726052465091</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">0.004116201349 0.000826506192 0.027684900252 0.008512855929</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">-0.012607780 -0.001383517 0.000233501 0.000399502 0.000605276 0.000704025 0.001152217 0.001587853 0.002287528 0.003129959 0.003387028 0.004611347 0.005114154 0.005837205 0.006383285 0.006797475 0.008037003 0.008672369 0.009026324 0.009758187 0.010615669 0.013132713 0.014517755 0.016903244 0.020003559 0.023177970 0.024536944 0.027820197 0.029152684 0.032438901 0.033928209 0.038130386 0.040364696 0.042716003 0.043404982 0.045149651 0.047886054 0.049815776 0.050096438 0.050947999 0.051433687 0.052672654 0.053507114 0.056260376 0.056796671 0.058302286 0.058516932 0.060888919 0.062076033 0.064127612 0.068670028 0.074146931 0.076753816 0.077412974 0.078355976 0.078590004 0.082754533 0.084796020 0.087353476 0.092321961 0.096999966 0.100987750 0.102637863 0.105744459 0.108239617 0.111151266 0.114058240 0.115521787 0.115720543 0.118269452 0.130854284 0.139415793 0.140905684 0.147722435 0.151337557 0.163034860 0.164386327 0.167472161 0.170559694 0.175531444 0.178038069 0.182040131 0.183180221 0.210888657 0.214172549 0.216018359 0.223600620 0.241374588 0.256670830 0.263006147 0.321472961 0.327121067 0.354552453 0.399421099 0.415876041 0.452515432 0.499720231 0.528583403 0.551723528 0.595712619 0.646399375 0.658390008 0.687280065 0.742279572 0.745232072 0.746525704 0.755604278 0.758482142 0.765292282 0.784221881 0.787546103 0.793318587 0.798887277 0.800902013 0.805062579 0.819960251 0.825739579 0.840460511 0.850838406 0.856936701 0.866822264 0.891677231 0.892910791 0.897023773 0.902330906 0.903421310 0.916961232 0.920596281 0.927613524 0.979462769 1.295037251 1.484880152</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.21504059" y3="1.45443958" z3="3.25601808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.11062749" y3="1.42925673" z3="2.60365587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.59670702" y3="2.31830029" z3="2.94506893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56813235" y3="1.63420768" z3="4.28880586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.4280194" y3="0.14863466" z3="3.14470944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.54131761" y3="0.19400396" z3="3.80085874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.03922744" y3="0.04034627" z3="2.1126145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24934643" y3="-1.10287501" z3="3.47946697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59697264" y3="-1.99272451" z3="3.38731036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02719907" y3="-1.21261834" z3="2.69629376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95676015" y3="-1.1396046" z3="4.84348076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65064335" y3="-1.99711986" z3="4.84462623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56101077" y3="-0.22374455" z3="4.99351115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08940775" y3="-1.33017429" z3="6.08979988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29151838" y3="-0.42445249" z3="7.63463516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65422815" y3="-1.24310874" z3="8.28223305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26730417" y3="0.48930698" z3="8.26862876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16086835" y3="-0.71077076" z3="7.20670172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80373141" y3="-0.76093645" z3="8.10932138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.53486553" y3="0.15087759" z3="6.61903671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35749511" y3="-1.97878654" z3="6.36919499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43624616" y3="-2.07814248" z3="6.12944917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17104299" y3="-1.84855003" z3="5.40710957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.14397591" y3="-3.27489537" z3="7.01490097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.07735758" y3="-4.11363916" z3="6.32720319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24457545" y3="-3.22130371" z3="7.10170335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47208979" y3="-3.57590893" z3="8.38023174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17278279" y3="-2.82242993" z3="9.13065436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1403046" y3="-4.56083815" z3="8.75651507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57929941" y3="-3.58494534" z3="8.33827536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27017913" y3="-2.37448509" z3="6.76165254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27357039" y3="-0.25422229" z3="6.50862445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.05549106" y3="0.54144394" z3="5.79042031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.14460562" y3="1.70737186" z3="9.50079457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.5409428" y3="1.83798697" z3="10.41806276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.21156805" y3="1.83176413" z3="9.77439923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88026741" y3="2.51835617" z3="8.79887999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.88974757" y3="0.34376469" z3="8.86106037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.23073807" y3="-0.45342326" z3="9.54545623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.4936751" y3="0.2570085" z3="7.94022693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.42874301" y3="0.09069768" z3="8.48071069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.32040756" y3="-0.96097094" z3="8.14237645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.77148406" y3="0.19588998" z3="9.36026554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94435564" y3="1.03341936" z3="7.37292294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.71288624" y3="1.4143423" z3="6.47936996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.07729073" y3="1.6797077" z3="7.66065019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.215,1.4544,3.256;-4.1106,1.4293,2.6037;-2.5967,2.3183,2.9451;-3.5681,1.6342,4.2888;-2.428,.1486,3.1447;-1.5413,.194,3.8009;-2.0392,.0403,2.1126;-3.2493,-1.1029,3.4795;-2.597,-1.9927,3.3873;-4.0272,-1.2126,2.6963;-3.9568,-1.1396,4.8435;-4.6506,-1.9971,4.8446;-4.561,-.2237,4.9935;-3.0894,-1.3302,6.0898;-1.2915,-.4245,7.6346;-1.6542,-1.2431,8.2822;-1.2673,.4893,8.2686;.1609,-.7108,7.2067;.8037,-.7609,8.1093;.5349,.1509,6.619;.3575,-1.9788,6.3692;1.4362,-2.0781,6.1294;-.171,-1.8486,5.4071;-.144,-3.2749,7.0149;.0774,-4.1136,6.3272;-1.2446,-3.2213,7.1017;.4721,-3.5759,8.3802;.1728,-2.8224,9.1307;.1403,-4.5608,8.7565;1.5793,-3.5849,8.3383;-3.2702,-2.3745,6.7617;-2.2736,-.2542,6.5086;-2.0555,.5414,5.7904;-6.1446,1.7074,9.5008;-5.5409,1.838,10.4181;-7.2116,1.8318,9.7744;-5.8803,2.5184,8.7989;-5.8897,.3438,8.8611;-6.2307,-.4534,9.5455;-6.4937,.257,7.9402;-4.4287,.0907,8.4807;-4.3204,-.961,8.1424;-3.7715,.1959,9.3603;-3.9444,1.0334,7.3729;-4.7129,1.4143,6.4794;-3.0773,1.6797,7.6607;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726059578162</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">0.007189202830 0.001073574965 0.030819929587 0.008512762503</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">-0.012294744 -0.002548321 0.000233755 0.000383735 0.000632766 0.000704327 0.001150416 0.001588197 0.002285299 0.003154838 0.003551316 0.004622628 0.005111503 0.005886505 0.006365401 0.006886423 0.008047514 0.008672488 0.009023663 0.009761205 0.010615398 0.013169834 0.014522631 0.016903517 0.020005748 0.023168768 0.024537228 0.028015492 0.029207007 0.032439991 0.033933762 0.038130755 0.040469231 0.042733537 0.043415127 0.045148427 0.047891720 0.049815821 0.050097170 0.050948928 0.051433674 0.052703153 0.053546259 0.056389460 0.056982576 0.058339684 0.058614598 0.060923438 0.062075916 0.064791702 0.068792699 0.074159544 0.076860637 0.077641789 0.078452836 0.078593733 0.082793176 0.084806582 0.087356555 0.092381987 0.097007057 0.100993424 0.102680112 0.105775503 0.108245147 0.111151571 0.114059039 0.115561163 0.115733252 0.118289112 0.130856807 0.139417618 0.141026952 0.148000890 0.151336476 0.163045774 0.164458326 0.168332885 0.170577996 0.175728769 0.178075525 0.182226266 0.184323478 0.210990342 0.214274726 0.216149754 0.223684236 0.241393145 0.256706908 0.263019988 0.321511945 0.327121488 0.354618648 0.399873066 0.415868598 0.452521678 0.499758419 0.528735994 0.551761452 0.595723295 0.646401261 0.658527411 0.687304882 0.742337338 0.745599128 0.746593375 0.755606330 0.758487656 0.765292281 0.784294679 0.787564176 0.793414654 0.798919029 0.800907685 0.805598109 0.819960346 0.825740262 0.842115685 0.850902825 0.856942489 0.866827334 0.891677558 0.892994908 0.897042589 0.903188822 0.905696469 0.916982073 0.920608653 0.927623682 0.979474834 1.295451587 1.484882226</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.2034178" y3="1.45241359" z3="3.26332193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.09330869" y3="1.43921632" z3="2.60693144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.5777401" y3="2.31210196" z3="2.96217319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56012224" y3="1.62963082" z3="4.29338937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42600543" y3="0.14115645" z3="3.14820133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53864543" y3="0.1786579" z3="3.80349137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.03914214" y3="0.03294579" z3="2.11557815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2550267" y3="-1.10561895" z3="3.48137158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60843867" y3="-1.99939742" z3="3.3859601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.03547304" y3="-1.20849386" z3="2.69973943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95910693" y3="-1.14110203" z3="4.8471969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65446065" y3="-1.99759708" z3="4.84998331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56230319" y3="-0.2246992" z3="4.99718114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08842736" y3="-1.33330425" z3="6.0918138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28902565" y3="-0.42946583" z3="7.63499771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64958812" y3="-1.25019056" z3="8.28009961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26766095" y3="0.48211051" z3="8.27098072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16373777" y3="-0.71125326" z3="7.20706277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80714918" y3="-0.76279378" z3="8.10915427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.5354836" y3="0.15216521" z3="6.62113458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36149186" y3="-1.97692534" z3="6.36609961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44026702" y3="-2.07352734" z3="6.12189131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1715355" y3="-1.8461717" z3="5.40666762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13431223" y3="-3.27625597" z3="7.01111649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08329376" y3="-4.11311025" z3="6.31910784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.234779" y3="-3.22455341" z3="7.10561593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49338448" y3="-3.58045819" z3="8.37043157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19748845" y3="-2.83172378" z3="9.12615774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16844817" y3="-4.56795536" z3="8.74519974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60016551" y3="-3.5852572" z3="8.3197323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26969873" y3="-2.37846922" z3="6.76324288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26916882" y3="-0.26124582" z3="6.50793358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.057533" y3="0.54011458" z3="5.79344565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15589138" y3="1.71782652" z3="9.49861846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55213256" y3="1.84678483" z3="10.41863324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.21607437" y3="1.85213271" z3="9.77711503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88509329" y3="2.52505359" z3="8.79832383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90511853" y3="0.35320185" z3="8.8570686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.24574101" y3="-0.44584764" z3="9.54439763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.51062482" y3="0.267838" z3="7.9376362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.44298433" y3="0.09055995" z3="8.47880146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.35122749" y3="-0.95213216" z3="8.1387489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78399833" y3="0.20341626" z3="9.36743304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96000035" y3="1.03682419" z3="7.3747773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.72192856" y3="1.41719215" z3="6.47879852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.08914325" y3="1.67666269" z3="7.66113107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2034,1.4524,3.2633;-4.0933,1.4392,2.6069;-2.5777,2.3121,2.9622;-3.5601,1.6296,4.2934;-2.426,.1412,3.1482;-1.5386,.1787,3.8035;-2.0391,.0329,2.1156;-3.255,-1.1056,3.4814;-2.6084,-1.9994,3.386;-4.0355,-1.2085,2.6997;-3.9591,-1.1411,4.8472;-4.6545,-1.9976,4.85;-4.5623,-.2247,4.9972;-3.0884,-1.3333,6.0918;-1.289,-.4295,7.635;-1.6496,-1.2502,8.2801;-1.2677,.4821,8.271;.1637,-.7113,7.2071;.8071,-.7628,8.1092;.5355,.1522,6.6211;.3615,-1.9769,6.3661;1.4403,-2.0735,6.1219;-.1715,-1.8462,5.4067;-.1343,-3.2763,7.0111;.0833,-4.1131,6.3191;-1.2348,-3.2246,7.1056;.4934,-3.5805,8.3704;.1975,-2.8317,9.1262;.1684,-4.568,8.7452;1.6002,-3.5853,8.3197;-3.2697,-2.3785,6.7632;-2.2692,-.2612,6.5079;-2.0575,.5401,5.7934;-6.1559,1.7178,9.4986;-5.5521,1.8468,10.4186;-7.2161,1.8521,9.7771;-5.8851,2.5251,8.7983;-5.9051,.3532,8.8571;-6.2457,-.4458,9.5444;-6.5106,.2678,7.9376;-4.443,.0906,8.4788;-4.3512,-.9521,8.1387;-3.784,.2034,9.3674;-3.96,1.0368,7.3748;-4.7219,1.4172,6.4788;-3.0891,1.6767,7.6611;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726024033589</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">0.009440064069 0.001454109179 0.026634908148 0.008512103204</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">-0.012264396 -0.004587772 0.000232837 0.000423835 0.000633041 0.000707200 0.001150599 0.001588375 0.002285106 0.003175564 0.003625544 0.004623580 0.005152134 0.005910887 0.006469595 0.006876276 0.008049175 0.008678682 0.009051976 0.009782021 0.010618439 0.013246794 0.014540455 0.016917330 0.020021308 0.023174219 0.024539942 0.028072510 0.029278519 0.032440596 0.033938392 0.038132249 0.040484558 0.042731716 0.043414446 0.045157770 0.047897539 0.049816239 0.050101230 0.050949217 0.051435824 0.052699227 0.053541554 0.056409910 0.057058016 0.058334786 0.058599396 0.061019095 0.062075902 0.065997332 0.069246354 0.074162642 0.076900601 0.078024017 0.078593255 0.079211089 0.082792258 0.085095044 0.087394018 0.092397582 0.097022508 0.101001404 0.103017212 0.105822157 0.108250271 0.111156447 0.114060944 0.115652140 0.115842743 0.118291412 0.130867204 0.139424301 0.141685108 0.147995123 0.151336026 0.163054266 0.164534228 0.169462040 0.170628560 0.176051559 0.178115911 0.182285638 0.187061186 0.211040902 0.214391530 0.216596207 0.223902906 0.241398846 0.256930839 0.263162289 0.321531320 0.327145111 0.354712695 0.400282489 0.415872557 0.452539397 0.499791252 0.528816025 0.551784527 0.595735158 0.646401798 0.659396305 0.687314579 0.742507541 0.746154652 0.747812799 0.755606629 0.758492353 0.765299458 0.784338074 0.787596423 0.793540879 0.798931456 0.800920356 0.805869917 0.819960602 0.825740541 0.844335544 0.850965785 0.856992350 0.866842342 0.891765798 0.893396644 0.897048190 0.903212685 0.910837324 0.917149406 0.920637146 0.928011195 0.979503110 1.295506503 1.484888834</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.19006993" y3="1.4490198" z3="3.26852177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.07567772" y3="1.44677202" z3="2.60525729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.55497925" y3="2.30564876" z3="2.97709145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55305093" y3="1.62416191" z3="4.29704714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.42241824" y3="0.13213252" z3="3.15333561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5364173" y3="0.16248656" z3="3.81044503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.0346329" y3="0.02240264" z3="2.12137772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26008239" y3="-1.10937462" z3="3.48467921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61964386" y3="-2.00730816" z3="3.38658479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.04235811" y3="-1.20547268" z3="2.70392747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96201233" y3="-1.14271411" z3="4.85171979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6591049" y3="-1.99772635" z3="4.85564679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56358557" y3="-0.22512988" z3="5.00011543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09007793" y3="-1.33675141" z3="6.0960544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28851836" y3="-0.43299408" z3="7.63759781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64792872" y3="-1.25539879" z3="8.28267842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.26876967" y3="0.47915097" z3="8.27442421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16495087" y3="-0.71064258" z3="7.20781168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80982695" y3="-0.76269593" z3="8.10889336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.53409156" y3="0.15519745" z3="6.6230497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36260524" y3="-1.97392534" z3="6.36271038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44056048" y3="-2.06718568" z3="6.11351317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17474107" y3="-1.8414006" z3="5.40588863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12706367" y3="-3.27604582" z3="7.00688875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08713904" y3="-4.10925325" z3="6.3100533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22678379" y3="-3.22725668" z3="7.10949226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51256782" y3="-3.5835405" z3="8.360074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22065654" y3="-2.83884724" z3="9.12168633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.19508307" y3="-4.57388533" z3="8.73369706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.6187776" y3="-3.58350321" z3="8.29956665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27140494" y3="-2.38371124" z3="6.76611503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26720009" y3="-0.26708188" z3="6.50929044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06079446" y3="0.53823522" z3="5.79835581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15959688" y3="1.72810002" z3="9.5004179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55298178" y3="1.85228888" z3="10.41584398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.2245709" y3="1.86387698" z3="9.77720495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.89036177" y3="2.53578383" z3="8.79699529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92061967" y3="0.36167289" z3="8.85990252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26057171" y3="-0.43720438" z3="9.54727754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5312524" y3="0.28404648" z3="7.9464924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.46393297" y3="0.09829486" z3="8.47368603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.35956174" y3="-0.95765251" z3="8.12789288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80397183" y3="0.18708743" z3="9.34966505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.97303511" y3="1.04618876" z3="7.37742904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.72540693" y3="1.42830907" z3="6.47629658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.09704817" y3="1.67630144" z3="7.66519324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1901,1.449,3.2685;-4.0757,1.4468,2.6053;-2.555,2.3056,2.9771;-3.5531,1.6242,4.297;-2.4224,.1321,3.1533;-1.5364,.1625,3.8104;-2.0346,.0224,2.1214;-3.2601,-1.1094,3.4847;-2.6196,-2.0073,3.3866;-4.0424,-1.2055,2.7039;-3.962,-1.1427,4.8517;-4.6591,-1.9977,4.8556;-4.5636,-.2251,5.0001;-3.0901,-1.3368,6.0961;-1.2885,-.433,7.6376;-1.6479,-1.2554,8.2827;-1.2688,.4792,8.2744;.165,-.7106,7.2078;.8098,-.7627,8.1089;.5341,.1552,6.623;.3626,-1.9739,6.3627;1.4406,-2.0672,6.1135;-.1747,-1.8414,5.4059;-.1271,-3.276,7.0069;.0871,-4.1093,6.3101;-1.2268,-3.2273,7.1095;.5126,-3.5835,8.3601;.2207,-2.8388,9.1217;.1951,-4.5739,8.7337;1.6188,-3.5835,8.2996;-3.2714,-2.3837,6.7661;-2.2672,-.2671,6.5093;-2.0608,.5382,5.7984;-6.1596,1.7281,9.5004;-5.553,1.8523,10.4158;-7.2246,1.8639,9.7772;-5.8904,2.5358,8.797;-5.9206,.3617,8.8599;-6.2606,-.4372,9.5473;-6.5313,.284,7.9465;-4.4639,.0983,8.4737;-4.3596,-.9577,8.1279;-3.804,.1871,9.3497;-3.973,1.0462,7.3774;-4.7254,1.4283,6.4763;-3.097,1.6763,7.6652;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.725988098106</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">0.011985370612 0.001838614163 0.034568766476 0.008512805736</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">-0.012312645 -0.006312568 0.000232770 0.000484953 0.000643045 0.000711733 0.001151340 0.001598521 0.002285198 0.003233992 0.003629891 0.004624559 0.005167301 0.005939412 0.006472311 0.006938128 0.008050006 0.008710374 0.009052165 0.009790970 0.010628925 0.013288838 0.014628700 0.016982376 0.020062085 0.023174372 0.024544515 0.028080175 0.029285687 0.032440654 0.033938792 0.038136278 0.040496530 0.042734299 0.043420377 0.045156970 0.047928784 0.049816280 0.050108271 0.050950508 0.051437375 0.052716347 0.053572974 0.056411328 0.057055048 0.058349464 0.058790474 0.061099484 0.062076627 0.066818481 0.069922497 0.074164392 0.076916187 0.078101765 0.078594748 0.080283619 0.082807477 0.086540984 0.087645236 0.092481985 0.097045317 0.101007602 0.103394283 0.105858940 0.108261620 0.111160097 0.114061622 0.115667643 0.116382773 0.118293592 0.130876097 0.139426964 0.142413300 0.148019963 0.151335520 0.163054464 0.164671635 0.170136916 0.170893646 0.176295393 0.178147585 0.182310437 0.191006620 0.211040766 0.214398755 0.217788349 0.224428052 0.241461303 0.257298657 0.263486346 0.321531913 0.327198331 0.354706719 0.400549434 0.415976839 0.452539228 0.499790527 0.528819793 0.551785134 0.595735166 0.646413878 0.660651111 0.687314750 0.742587481 0.746204335 0.750205126 0.755612497 0.758493975 0.765315474 0.784337829 0.787599353 0.795395114 0.798953440 0.800921746 0.806208037 0.819962653 0.825741334 0.845596371 0.851010769 0.857023361 0.866843698 0.891793802 0.893911607 0.897049821 0.903222105 0.916355800 0.919279169 0.921037196 0.932719388 0.979531537 1.295681515 1.484935075</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17509934" y3="1.44417172" z3="3.27273128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.0609677" y3="1.44738323" z3="2.60729367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.53208792" y3="2.29657576" z3="2.98118921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53932829" y3="1.62224067" z3="4.30155887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.41632062" y3="0.12181181" z3="3.15973918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53186139" y3="0.14573755" z3="3.81957166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.02647103" y3="0.00953269" z3="2.12861999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26347616" y3="-1.11382509" z3="3.48872426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62952608" y3="-2.01622444" z3="3.38994924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.04603075" y3="-1.20311621" z3="2.70760226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96539966" y3="-1.14383656" z3="4.85558625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66441531" y3="-1.99730104" z3="4.86058133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56545839" y3="-0.22490782" z3="5.00161622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09188534" y3="-1.3391334" z3="6.09917408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29063903" y3="-0.43580318" z3="7.64002722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64828854" y3="-1.26013666" z3="8.28326783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.27441349" y3="0.47519794" z3="8.27830988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16368094" y3="-0.70897516" z3="7.20981822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80991953" y3="-0.76294402" z3="8.10985881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52992328" y3="0.15980978" z3="6.62769567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36204087" y3="-1.96817891" z3="6.35923139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.438575" y3="-2.05610738" z3="6.10421261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18126342" y3="-1.83419518" z3="5.40602281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11940989" y3="-3.27414176" z3="7.00069978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09222753" y3="-4.10388259" z3="6.29887712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21868635" y3="-3.2286179" z3="7.1100903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.53053992" y3="-3.58577906" z3="8.3481211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24177481" y3="-2.84507872" z3="9.11493068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.21969347" y3="-4.57897858" z3="8.72028715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.6363048" y3="-3.58157308" z3="8.2790613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27426074" y3="-2.38705694" z3="6.76953582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26654105" y3="-0.27257614" z3="6.50943398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0652725" y3="0.53735213" z3="5.80262429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16347536" y3="1.73431044" z3="9.50014129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.54836457" y3="1.85926454" z3="10.41299773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.21937318" y3="1.87752645" z3="9.7864568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.89342019" y3="2.54245379" z3="8.79752884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93271025" y3="0.36697813" z3="8.85835736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28191506" y3="-0.42374739" z3="9.54538652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54486733" y3="0.28988806" z3="7.94142426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47637614" y3="0.09029225" z3="8.46940476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.3941305" y3="-0.94652572" z3="8.11177577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.81198572" y3="0.18406376" z3="9.35598891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9861064" y3="1.05012673" z3="7.38225409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.73449686" y3="1.43584063" z3="6.4795145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.10432438" y3="1.67254107" z3="7.67061396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1751,1.4442,3.2727;-4.061,1.4474,2.6073;-2.5321,2.2966,2.9812;-3.5393,1.6222,4.3016;-2.4163,.1218,3.1597;-1.5319,.1457,3.8196;-2.0265,.0095,2.1286;-3.2635,-1.1138,3.4887;-2.6295,-2.0162,3.3899;-4.046,-1.2031,2.7076;-3.9654,-1.1438,4.8556;-4.6644,-1.9973,4.8606;-4.5655,-.2249,5.0016;-3.0919,-1.3391,6.0992;-1.2906,-.4358,7.64;-1.6483,-1.2601,8.2833;-1.2744,.4752,8.2783;.1637,-.709,7.2098;.8099,-.7629,8.1099;.5299,.1598,6.6277;.362,-1.9682,6.3592;1.4386,-2.0561,6.1042;-.1813,-1.8342,5.406;-.1194,-3.2741,7.0007;.0922,-4.1039,6.2989;-1.2187,-3.2286,7.1101;.5305,-3.5858,8.3481;.2418,-2.8451,9.1149;.2197,-4.579,8.7203;1.6363,-3.5816,8.2791;-3.2743,-2.3871,6.7695;-2.2665,-.2726,6.5094;-2.0653,.5374,5.8026;-6.1635,1.7343,9.5001;-5.5484,1.8593,10.413;-7.2194,1.8775,9.7865;-5.8934,2.5425,8.7975;-5.9327,.367,8.8584;-6.2819,-.4237,9.5454;-6.5449,.2899,7.9414;-4.4764,.0903,8.4694;-4.3941,-.9465,8.1118;-3.812,.1841,9.356;-3.9861,1.0501,7.3823;-4.7345,1.4358,6.4795;-3.1043,1.6725,7.6706;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726005924600</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">0.014548723167 0.001694408888 0.021769650312 0.008512688956</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">-0.012311208 -0.004261015 0.000239679 0.000542115 0.000642304 0.000712335 0.001156206 0.001597756 0.002288386 0.003232092 0.003712356 0.004627940 0.005176746 0.005935994 0.006478129 0.007024938 0.008058996 0.008729059 0.009054236 0.009786846 0.010637001 0.013285774 0.014653203 0.017038438 0.020059177 0.023175399 0.024545032 0.028111806 0.029287277 0.032440789 0.033941796 0.038136367 0.040490132 0.042735542 0.043423421 0.045171548 0.047941598 0.049816306 0.050110811 0.050953131 0.051437397 0.052725509 0.053594226 0.056422949 0.057090434 0.058358175 0.058983616 0.061140023 0.062077145 0.066975677 0.070203801 0.074169675 0.076931542 0.078121605 0.078595019 0.080605970 0.082829769 0.087157821 0.088640496 0.092593978 0.097061703 0.101013524 0.103527373 0.105857819 0.108262365 0.111165045 0.114063147 0.115667249 0.117316644 0.118294251 0.130876032 0.139428433 0.143085658 0.148047217 0.151338997 0.163055932 0.164809473 0.170250582 0.171392597 0.176520451 0.178179100 0.182335195 0.193584545 0.211045062 0.214404692 0.219587947 0.224954975 0.241600836 0.257480169 0.263806491 0.321540082 0.327258815 0.354741156 0.400700528 0.416195350 0.452552544 0.499816157 0.529002023 0.551809875 0.595741051 0.646431018 0.660936436 0.687391749 0.742593739 0.746204922 0.751641036 0.755636965 0.758508988 0.765337778 0.784345631 0.787599885 0.798630473 0.799263395 0.800923230 0.806690697 0.819963925 0.825742086 0.845992453 0.851012158 0.857038348 0.866843991 0.891815517 0.894153345 0.897049428 0.903224712 0.916675316 0.920280903 0.922567144 0.945577510 0.979528155 1.295971357 1.485135127</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.15987619" y3="1.4363483" z3="3.27348996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.03945575" y3="1.44549292" z3="2.60245668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.51031827" y3="2.28383922" z3="2.98670348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52948033" y3="1.61774331" z3="4.29854968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40902495" y3="0.10903963" z3="3.16537198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52721764" y3="0.12775516" z3="3.82879708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.01585486" y3="-0.00658757" z3="2.13590409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26548975" y3="-1.12048383" z3="3.49290645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.63742069" y3="-2.02724895" z3="3.39648905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.04713247" y3="-1.20494234" z3="2.71028515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96929607" y3="-1.14448037" z3="4.85898324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67123735" y3="-1.9955618" z3="4.86533859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56663489" y3="-0.22336004" z3="5.00169505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09563575" y3="-1.3411959" z3="6.10260889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29212184" y3="-0.44050902" z3="7.64191219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64733049" y3="-1.26885296" z3="8.28014334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.28075082" y3="0.46718913" z3="8.2842122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16322766" y3="-0.70570023" z3="7.21228335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80889895" y3="-0.76334847" z3="8.1123647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52681866" y3="0.16737622" z3="6.63545647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36376777" y3="-1.95961575" z3="6.35480315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44007958" y3="-2.04470678" z3="6.09593042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18331456" y3="-1.82192332" z3="5.40440278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11328296" y3="-3.26986012" z3="6.992113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09542329" y3="-4.09656264" z3="6.28519084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21234844" y3="-3.22611026" z3="7.10761901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.54520048" y3="-3.58706891" z3="8.33397749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25862988" y3="-2.8520431" z3="9.10664744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.23986194" y3="-4.58335691" z3="8.70190968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.65051734" y3="-3.57909385" z3="8.25868697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27803575" y3="-2.39013723" z3="6.77136733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26661032" y3="-0.27823103" z3="6.51057669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07056775" y3="0.53591198" z3="5.80681455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16690776" y3="1.74555271" z3="9.50558341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55163668" y3="1.86121316" z3="10.41716541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22633929" y3="1.89219399" z3="9.7918035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.89156982" y3="2.5498926" z3="8.80297388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.94743873" y3="0.37761835" z3="8.85987219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29226407" y3="-0.42043402" z3="9.54809335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5635131" y3="0.3070751" z3="7.94788264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.4937703" y3="0.09895573" z3="8.46947875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.40463593" y3="-0.94817277" z3="8.10603023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.8310712" y3="0.17096161" z3="9.34873288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99883603" y3="1.05785556" z3="7.38750895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.7398012" y3="1.44621524" z3="6.48250372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.11017236" y3="1.67181452" z3="7.67426836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1599,1.4363,3.2735;-4.0395,1.4455,2.6025;-2.5103,2.2838,2.9867;-3.5295,1.6177,4.2985;-2.409,.109,3.1654;-1.5272,.1278,3.8288;-2.0159,-.0066,2.1359;-3.2655,-1.1205,3.4929;-2.6374,-2.0272,3.3965;-4.0471,-1.2049,2.7103;-3.9693,-1.1445,4.859;-4.6712,-1.9956,4.8653;-4.5666,-.2234,5.0017;-3.0956,-1.3412,6.1026;-1.2921,-.4405,7.6419;-1.6473,-1.2689,8.2801;-1.2808,.4672,8.2842;.1632,-.7057,7.2123;.8089,-.7633,8.1124;.5268,.1674,6.6355;.3638,-1.9596,6.3548;1.4401,-2.0447,6.0959;-.1833,-1.8219,5.4044;-.1133,-3.2699,6.9921;.0954,-4.0966,6.2852;-1.2123,-3.2261,7.1076;.5452,-3.5871,8.334;.2586,-2.852,9.1066;.2399,-4.5834,8.7019;1.6505,-3.5791,8.2587;-3.278,-2.3901,6.7714;-2.2666,-.2782,6.5106;-2.0706,.5359,5.8068;-6.1669,1.7456,9.5056;-5.5516,1.8612,10.4172;-7.2263,1.8922,9.7918;-5.8916,2.5499,8.803;-5.9474,.3776,8.8599;-6.2923,-.4204,9.5481;-6.5635,.3071,7.9479;-4.4938,.099,8.4695;-4.4046,-.9482,8.106;-3.8311,.171,9.3487;-3.9988,1.0579,7.3875;-4.7398,1.4462,6.4825;-3.1102,1.6718,7.6743;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726047612145</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">0.009576306705 0.001091993691 0.022785537759 0.008513229504</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">-0.012358829 -0.001954129 0.000242359 0.000637564 0.000680841 0.000726490 0.001171901 0.001595766 0.002288954 0.003236992 0.003719334 0.004627107 0.005175034 0.005946158 0.006486929 0.007088692 0.008055223 0.008769243 0.009058087 0.009786488 0.010643012 0.013300413 0.014682290 0.017075196 0.020076898 0.023175287 0.024545192 0.028155142 0.029290201 0.032443334 0.033946983 0.038136387 0.040525169 0.042735610 0.043423500 0.045174117 0.047940843 0.049816589 0.050111464 0.050956423 0.051438267 0.052733086 0.053614643 0.056445145 0.057142636 0.058360227 0.059130870 0.061160698 0.062077624 0.067022824 0.070305056 0.074182676 0.076936965 0.078130542 0.078598765 0.080635301 0.082829280 0.087221597 0.089054992 0.092686429 0.097062957 0.101017202 0.103538944 0.105868385 0.108262453 0.111171185 0.114063727 0.115667196 0.117952787 0.118294950 0.130877897 0.139430694 0.143278998 0.148090314 0.151343125 0.163057588 0.164853127 0.170271316 0.171734431 0.176625151 0.178217152 0.182370085 0.194444343 0.211052382 0.214407727 0.220501151 0.225316066 0.241622149 0.257519956 0.263869920 0.321544257 0.327256057 0.354779434 0.400873545 0.416400355 0.452555469 0.499836240 0.529261345 0.551833582 0.595742184 0.646435672 0.660952155 0.687436993 0.742609535 0.746205441 0.751836219 0.755650129 0.758512602 0.765337636 0.784348052 0.787613889 0.798845529 0.800862948 0.801269903 0.807310067 0.819967500 0.825742021 0.846008239 0.851012438 0.857038042 0.866855168 0.891823397 0.894316899 0.897054826 0.903225787 0.916724628 0.920327932 0.922985763 0.954226118 0.979530197 1.296415956 1.485214021</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14330952" y3="1.42494636" z3="3.26551532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.01962879" y3="1.43668809" z3="2.58953788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4875716" y3="2.26816838" z3="2.97979782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51781049" y3="1.61199914" z3="4.28808051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39883052" y3="0.09309262" z3="3.16745309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5210659" y3="0.11019069" z3="3.83618029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.00027034" y3="-0.02937311" z3="2.14083192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26372366" y3="-1.13020007" z3="3.4970161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.64030896" y3="-2.04101723" z3="3.40739221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.04320977" y3="-1.21398774" z3="2.71202939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97125708" y3="-1.14334258" z3="4.86150683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67828714" y3="-1.99026397" z3="4.87047938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56376921" y3="-0.21811494" z3="4.99793725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09954293" y3="-1.33987731" z3="6.10681322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.2954323" y3="-0.43908771" z3="7.6452096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65018869" y3="-1.26936361" z3="8.28380294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.285332" y3="0.46948249" z3="8.28893535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.16120411" y3="-0.70010091" z3="7.21443701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80651698" y3="-0.7607455" z3="8.11466525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52419297" y3="0.17692268" z3="6.64190342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36462168" y3="-1.94902617" z3="6.34985127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44108777" y3="-2.03043661" z3="6.09254876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18054222" y3="-1.80607111" z3="5.39924538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11089521" y3="-3.26352688" z3="6.97832376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10109518" y3="-4.08434034" z3="6.26684977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.20956017" y3="-3.22354165" z3="7.09267798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.54621909" y3="-3.58683931" z3="8.31913658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25816155" y3="-2.85550306" z3="9.09514924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.2416337" y3="-4.5853374" z3="8.68190172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.65121606" y3="-3.57669715" z3="8.24475057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28389935" y3="-2.38875722" z3="6.77660896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26924151" y3="-0.2778723" z3="6.51323816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07542481" y3="0.53799499" z3="5.81130384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16822829" y3="1.74518489" z3="9.51841879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.54846808" y3="1.85471929" z3="10.4287223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22322449" y3="1.89742152" z3="9.80751762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.89316381" y3="2.55588477" z3="8.81971683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9548507" y3="0.38027957" z3="8.86505171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30952009" y3="-0.41378799" z3="9.54538051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56960165" y3="0.31880084" z3="7.95046292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50303294" y3="0.09600694" z3="8.47085177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.42409955" y3="-0.94322775" z3="8.10303404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.83680508" y3="0.1671218" z3="9.35305851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00669892" y3="1.06175235" z3="7.39371711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.7452606" y3="1.45289834" z3="6.48789339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.1178615" y3="1.67134011" z3="7.68295198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1433,1.4249,3.2655;-4.0196,1.4367,2.5895;-2.4876,2.2682,2.9798;-3.5178,1.612,4.2881;-2.3988,.0931,3.1675;-1.5211,.1102,3.8362;-2.0003,-.0294,2.1408;-3.2637,-1.1302,3.497;-2.6403,-2.041,3.4074;-4.0432,-1.214,2.712;-3.9713,-1.1433,4.8615;-4.6783,-1.9903,4.8705;-4.5638,-.2181,4.9979;-3.0995,-1.3399,6.1068;-1.2954,-.4391,7.6452;-1.6502,-1.2694,8.2838;-1.2853,.4695,8.2889;.1612,-.7001,7.2144;.8065,-.7607,8.1147;.5242,.1769,6.6419;.3646,-1.949,6.3499;1.4411,-2.0304,6.0925;-.1805,-1.8061,5.3992;-.1109,-3.2635,6.9783;.1011,-4.0843,6.2668;-1.2096,-3.2235,7.0927;.5462,-3.5868,8.3191;.2582,-2.8555,9.0951;.2416,-4.5853,8.6819;1.6512,-3.5767,8.2448;-3.2839,-2.3888,6.7766;-2.2692,-.2779,6.5132;-2.0754,.538,5.8113;-6.1682,1.7452,9.5184;-5.5485,1.8547,10.4287;-7.2232,1.8974,9.8075;-5.8932,2.5559,8.8197;-5.9549,.3803,8.8651;-6.3095,-.4138,9.5454;-6.5696,.3188,7.9505;-4.503,.096,8.4709;-4.4241,-.9432,8.103;-3.8368,.1671,9.3531;-4.0067,1.0618,7.3937;-4.7453,1.4529,6.4879;-3.1179,1.6713,7.683;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726077653135</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">0.004819944888 0.000668450847 0.023002383721 0.008515079753</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">-0.012359556 -0.001037395 0.000247951 0.000588698 0.000646598 0.000709904 0.001155870 0.001600060 0.002294403 0.003306848 0.003737096 0.004629556 0.005178286 0.005957642 0.006530779 0.007128463 0.008053513 0.008840887 0.009084486 0.009785300 0.010653455 0.013321076 0.014708759 0.017117677 0.020089803 0.023174106 0.024545467 0.028186465 0.029297791 0.032445186 0.033948683 0.038136956 0.040579285 0.042737146 0.043431524 0.045183920 0.047948359 0.049816709 0.050110786 0.050955963 0.051439253 0.052734798 0.053611586 0.056470519 0.057163994 0.058365579 0.059177276 0.061183218 0.062077947 0.067062603 0.070313502 0.074194596 0.076957767 0.078137116 0.078599788 0.080640822 0.082830301 0.087236124 0.089091580 0.092714175 0.097063098 0.101020672 0.103546271 0.105902690 0.108265344 0.111178874 0.114064427 0.115668802 0.118275811 0.118418510 0.130879832 0.139432398 0.143285376 0.148136205 0.151343258 0.163077143 0.164853439 0.170270862 0.171918189 0.176685903 0.178237132 0.182430295 0.194635281 0.211059329 0.214413269 0.220916573 0.225422287 0.241627445 0.257521544 0.263883244 0.321560858 0.327307939 0.354821824 0.400926926 0.416451976 0.452602104 0.499837621 0.529466902 0.551840947 0.595743106 0.646477582 0.661078476 0.687473483 0.742686266 0.746208477 0.751835281 0.755650049 0.758512626 0.765345389 0.784352937 0.787664632 0.798847579 0.800903289 0.802069489 0.808102772 0.819967688 0.825742329 0.846120326 0.851013928 0.857045918 0.866862509 0.891824253 0.894316968 0.897072698 0.903235612 0.916729443 0.920334821 0.923061367 0.956826540 0.979535832 1.296502767 1.485391745</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13230561" y3="1.41340204" z3="3.25347912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.01099291" y3="1.41921583" z3="2.579531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.47553995" y3="2.25308569" z3="2.95732039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50399759" y3="1.61059528" z3="4.27587416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39026637" y3="0.07948653" z3="3.16627931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51428897" y3="0.09916603" z3="3.8377491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98888151" y3="-0.05058128" z3="2.14136855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25952509" y3="-1.13931865" z3="3.50055839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.6382713" y3="-2.05241683" z3="3.41977057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.03582041" y3="-1.22630954" z3="2.71288354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9721896" y3="-1.14093997" z3="4.86246706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68406163" y3="-1.9837407" z3="4.87351108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55924523" y3="-0.21148321" z3="4.99319249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10325414" y3="-1.33749794" z3="6.10942655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29900065" y3="-0.43922234" z3="7.64824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64889935" y3="-1.27526048" z3="8.27798122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.29437982" y3="0.46175873" z3="8.29888118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15806544" y3="-0.69132625" z3="7.21767796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.80268143" y3="-0.75533141" z3="8.11809868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.5177817" y3="0.18984981" z3="6.65114409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36631176" y3="-1.93502856" z3="6.34680774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44443156" y3="-2.016043" z3="6.09509131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17352405" y3="-1.78732389" z3="5.39379149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11451115" y3="-3.25278733" z3="6.96566526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09948442" y3="-4.07232556" z3="6.25144473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21451532" y3="-3.2111629" z3="7.07513334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.53359339" y3="-3.5836389" z3="8.30894816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24133891" y3="-2.85599494" z3="9.08635448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.22436302" y3="-4.58319097" z3="8.66431444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.63945148" y3="-3.57582247" z3="8.24243101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28683587" y3="-2.38700665" z3="6.77697651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27353867" y3="-0.2753321" z3="6.51741979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0788159" y3="0.53966184" z3="5.81443179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16721421" y3="1.74306425" z3="9.5320023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.55331855" y3="1.84223577" z3="10.44791264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.22505198" y3="1.89535673" z3="9.8178854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.88275839" y3="2.55572076" z3="8.84271921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95569395" y3="0.38252552" z3="8.86872189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30555785" y3="-0.4215819" z3="9.54669107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57205732" y3="0.32629135" z3="7.95464229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50322037" y3="0.10004396" z3="8.47466679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.42081552" y3="-0.94150819" z3="8.10527332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.83844275" y3="0.16807792" z3="9.35588969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00583048" y3="1.0635492" z3="7.39767108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.74430173" y3="1.45630175" z3="6.49280696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.11454775" y3="1.67324318" z3="7.6867611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1323,1.4134,3.2535;-4.011,1.4192,2.5795;-2.4755,2.2531,2.9573;-3.504,1.6106,4.2759;-2.3903,.0795,3.1663;-1.5143,.0992,3.8377;-1.9889,-.0506,2.1414;-3.2595,-1.1393,3.5006;-2.6383,-2.0524,3.4198;-4.0358,-1.2263,2.7129;-3.9722,-1.1409,4.8625;-4.6841,-1.9837,4.8735;-4.5592,-.2115,4.9932;-3.1033,-1.3375,6.1094;-1.299,-.4392,7.6482;-1.6489,-1.2753,8.278;-1.2944,.4618,8.2989;.1581,-.6913,7.2177;.8027,-.7553,8.1181;.5178,.1898,6.6511;.3663,-1.935,6.3468;1.4444,-2.016,6.0951;-.1735,-1.7873,5.3938;-.1145,-3.2528,6.9657;.0995,-4.0723,6.2514;-1.2145,-3.2112,7.0751;.5336,-3.5836,8.3089;.2413,-2.856,9.0864;.2244,-4.5832,8.6643;1.6395,-3.5758,8.2424;-3.2868,-2.387,6.777;-2.2735,-.2753,6.5174;-2.0788,.5397,5.8144;-6.1672,1.7431,9.532;-5.5533,1.8422,10.4479;-7.2251,1.8954,9.8179;-5.8828,2.5557,8.8427;-5.9557,.3825,8.8687;-6.3056,-.4216,9.5467;-6.5721,.3263,7.9546;-4.5032,.1,8.4747;-4.4208,-.9415,8.1053;-3.8384,.1681,9.3559;-4.0058,1.0635,7.3977;-4.7443,1.4563,6.4928;-3.1145,1.6732,7.6868;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726100902122</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">0.002698626392 0.000577291957 0.023721099485 0.008515367740</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">-0.012357699 -0.000673424 0.000256870 0.000405487 0.000673113 0.000711162 0.001149855 0.001635078 0.002315817 0.003462197 0.003735947 0.004659464 0.005183592 0.005961660 0.006565821 0.007147771 0.008052637 0.008916730 0.009136066 0.009787199 0.010716880 0.013350635 0.014764175 0.017233444 0.020103892 0.023173589 0.024548136 0.028265698 0.029301730 0.032452037 0.033948682 0.038145885 0.040619138 0.042737507 0.043438101 0.045194576 0.047966104 0.049817383 0.050111729 0.050958040 0.051448303 0.052736939 0.053618009 0.056501540 0.057255076 0.058364512 0.059222195 0.061192450 0.062080510 0.067071347 0.070314232 0.074216476 0.076961192 0.078138028 0.078611620 0.080657570 0.082833973 0.087251784 0.089091496 0.092733476 0.097063127 0.101021809 0.103563171 0.105932169 0.108264808 0.111182931 0.114064778 0.115668866 0.118277841 0.118605979 0.130884798 0.139437455 0.143291239 0.148184382 0.151361620 0.163113889 0.164855145 0.170271152 0.172089938 0.176732591 0.178310721 0.182525672 0.194648075 0.211145959 0.214442953 0.221025103 0.225485858 0.241638355 0.257526926 0.263920768 0.321562416 0.327495728 0.354828305 0.400968807 0.416508319 0.452770115 0.499843035 0.529558106 0.551842186 0.595755075 0.646627964 0.661299115 0.687498043 0.742838637 0.746208858 0.751914212 0.755654876 0.758520608 0.765348991 0.784356418 0.787770534 0.798853894 0.800904358 0.802616723 0.808773656 0.819971255 0.825742445 0.846318523 0.851013866 0.857048857 0.866862824 0.891833125 0.894325350 0.897073003 0.903240198 0.916730398 0.920335699 0.923134070 0.957371480 0.979540704 1.296593979 1.485530355</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.12413201" y3="1.40356657" z3="3.23826032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.99545803" y3="1.40773321" z3="2.55758649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.46568143" y3="2.24082844" z3="2.94490821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50300585" y3="1.6058258" z3="4.25510885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38310535" y3="0.06850123" z3="3.16357384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51156604" y3="0.09145687" z3="3.83988668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.97630264" y3="-0.06820015" z3="2.1422295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25526738" y3="-1.14678341" z3="3.50097074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.63529144" y3="-2.06122399" z3="3.42757569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02924033" y3="-1.23693021" z3="2.71129805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9708854" y3="-1.13916437" z3="4.8611833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68616067" y3="-1.97897779" z3="4.8750573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5549467" y3="-0.20730295" z3="4.98677845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10401731" y3="-1.33379755" z3="6.10991839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.30205373" y3="-0.43273802" z3="7.64985814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65558109" y3="-1.26730086" z3="8.28516882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.29680662" y3="0.47427965" z3="8.29737168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15672878" y3="-0.68564905" z3="7.22119605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7989914" y3="-0.75340989" z3="8.12302275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51942149" y3="0.19804068" z3="6.65856275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36717423" y3="-1.92555812" z3="6.34552246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44665175" y3="-2.0062034" z3="6.09991441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1666055" y3="-1.771743" z3="5.39004812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11884102" y3="-3.24555097" z3="6.95418787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10367254" y3="-4.0593089" z3="6.23830636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21886806" y3="-3.20621454" z3="7.05392153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.51621616" y3="-3.58210434" z3="8.30253938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21761781" y3="-2.8561304" z3="9.0794525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.20154145" y3="-4.58217504" z3="8.65234559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.62241918" y3="-3.57542716" z3="8.24651825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29055168" y3="-2.3822806" z3="6.77994992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27414267" y3="-0.27208819" z3="6.51670354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08102962" y3="0.54435504" z3="5.81454711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.16192225" y3="1.7348189" z3="9.54977345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.54752003" y3="1.82553081" z3="10.46487483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.21845858" y3="1.88796926" z3="9.83504488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.87791186" y3="2.55469938" z3="8.86542654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95173917" y3="0.37894626" z3="8.87693211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30823257" y3="-0.42434668" z3="9.54619814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56484046" y3="0.33237561" z3="7.96095035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50047976" y3="0.09835668" z3="8.47993023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.41832251" y3="-0.94266707" z3="8.11279793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.83218257" y3="0.16941889" z3="9.35848847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01001926" y3="1.06531284" z3="7.40006399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.75199206" y3="1.45531625" z3="6.49687689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.12124198" y3="1.67640048" z3="7.68705738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1241,1.4036,3.2383;-3.9955,1.4077,2.5576;-2.4657,2.2408,2.9449;-3.503,1.6058,4.2551;-2.3831,.0685,3.1636;-1.5116,.0915,3.8399;-1.9763,-.0682,2.1422;-3.2553,-1.1468,3.501;-2.6353,-2.0612,3.4276;-4.0292,-1.2369,2.7113;-3.9709,-1.1392,4.8612;-4.6862,-1.979,4.8751;-4.5549,-.2073,4.9868;-3.104,-1.3338,6.1099;-1.3021,-.4327,7.6499;-1.6556,-1.2673,8.2852;-1.2968,.4743,8.2974;.1567,-.6856,7.2212;.799,-.7534,8.123;.5194,.198,6.6586;.3672,-1.9256,6.3455;1.4467,-2.0062,6.0999;-.1666,-1.7717,5.39;-.1188,-3.2456,6.9542;.1037,-4.0593,6.2383;-1.2189,-3.2062,7.0539;.5162,-3.5821,8.3025;.2176,-2.8561,9.0795;.2015,-4.5822,8.6523;1.6224,-3.5754,8.2465;-3.2906,-2.3823,6.7799;-2.2741,-.2721,6.5167;-2.081,.5444,5.8145;-6.1619,1.7348,9.5498;-5.5475,1.8255,10.4649;-7.2185,1.888,9.835;-5.8779,2.5547,8.8654;-5.9517,.3789,8.8769;-6.3082,-.4243,9.5462;-6.5648,.3324,7.961;-4.5005,.0984,8.4799;-4.4183,-.9427,8.1128;-3.8322,.1694,9.3585;-4.01,1.0653,7.4001;-4.752,1.4553,6.4969;-3.1212,1.6764,7.6871;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726114746396</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">0.002387835453 0.000586291116 0.023184337770 0.008512337970</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">-0.012366888 -0.000652756 0.000277086 0.000392211 0.000680244 0.000724943 0.001155954 0.001635726 0.002314945 0.003599173 0.003734717 0.004673391 0.005184248 0.005987427 0.006671265 0.007173444 0.008055038 0.008940226 0.009274817 0.009785795 0.010778289 0.013401114 0.014805515 0.017341046 0.020114637 0.023181722 0.024551220 0.028337030 0.029308383 0.032458888 0.033949580 0.038161609 0.040670954 0.042737600 0.043448635 0.045235807 0.047979577 0.049817211 0.050111065 0.050958210 0.051464356 0.052741091 0.053619945 0.056525120 0.057280860 0.058364300 0.059235902 0.061219802 0.062085884 0.067114446 0.070316684 0.074242263 0.076971080 0.078138926 0.078623103 0.080704257 0.082834387 0.087248738 0.089133142 0.092731969 0.097063814 0.101022659 0.103584798 0.105968435 0.108264665 0.111190556 0.114065833 0.115670030 0.118277665 0.118708519 0.130891896 0.139444567 0.143341845 0.148207343 0.151381130 0.163161269 0.164877344 0.170279007 0.172179969 0.176752338 0.178374868 0.182674241 0.194648697 0.211306231 0.214497117 0.221127860 0.225483997 0.241656267 0.257530675 0.263933691 0.321584380 0.327786161 0.354828131 0.400972389 0.416509163 0.453052637 0.499843085 0.529700725 0.551842168 0.595814087 0.646930704 0.661428150 0.687536918 0.743123001 0.746209680 0.752162969 0.755677310 0.758572654 0.765360131 0.784358949 0.787973095 0.798867438 0.800905164 0.802951314 0.809296447 0.819975723 0.825746334 0.846558789 0.851019033 0.857051728 0.866865824 0.891845690 0.894385936 0.897087303 0.903247893 0.916739368 0.920361666 0.923185308 0.957426694 0.979570966 1.296595868 1.485694027</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.11451593" y3="1.39452205" z3="3.22595021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.98996434" y3="1.39386117" z3="2.5471869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.45379186" y3="2.22857166" z3="2.92258995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49046038" y3="1.60596138" z3="4.24422626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37580579" y3="0.05785358" z3="3.15988896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50596056" y3="0.08281649" z3="3.83907297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96613535" y3="-0.08480679" z3="2.14008878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25161647" y3="-1.15404588" z3="3.50020029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.63337309" y3="-2.07002206" z3="3.43327951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02292515" y3="-1.24639574" z3="2.70812873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97150434" y3="-1.13846492" z3="4.85792212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6891486" y3="-1.97602357" z3="4.87271615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55296949" y3="-0.204493" z3="4.97814902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10764961" y3="-1.33220361" z3="6.10881107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.30727626" y3="-0.43253432" z3="7.65096549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65669127" y3="-1.27255185" z3="8.27531321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31080842" y3="0.46584247" z3="8.30504036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15301781" y3="-0.67645532" z3="7.22735884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.79193618" y3="-0.74718356" z3="8.131298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51429524" y3="0.21074116" z3="6.67078488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36953493" y3="-1.91189167" z3="6.34656749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45061056" y3="-1.9918167" z3="6.10733675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15813084" y3="-1.75346395" z3="5.38841863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12182524" y3="-3.23503743" z3="6.94579674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1051744" y3="-4.04812023" z3="6.22828537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22345444" y3="-3.19505631" z3="7.03796989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.5010749" y3="-3.57793382" z3="8.29834864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19443347" y3="-2.85619399" z3="9.07567956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.183542" y3="-4.57971788" z3="8.6401234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60801392" y3="-3.57101126" z3="8.25305651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29493334" y3="-2.38064271" z3="6.77818303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27637453" y3="-0.27129499" z3="6.51544283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08294981" y3="0.54509198" z3="5.81366212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.15261172" y3="1.73128712" z3="9.56645142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.53640986" y3="1.81523248" z3="10.48303244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.20818282" y3="1.88679219" z3="9.85574625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.86437637" y3="2.55269039" z3="8.88792758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95015774" y3="0.3786916" z3="8.88535673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30080767" y3="-0.43182588" z3="9.55421925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57056921" y3="0.33649149" z3="7.97312646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5012017" y3="0.09808344" z3="8.47866522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.41976999" y3="-0.94207796" z3="8.10638034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.82867384" y3="0.16757636" z3="9.35545837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01454993" y3="1.06642783" z3="7.40068745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.75649611" y3="1.45541771" z3="6.49800297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.12353013" y3="1.67776911" z3="7.68499112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1145,1.3945,3.226;-3.99,1.3939,2.5472;-2.4538,2.2286,2.9226;-3.4905,1.606,4.2442;-2.3758,.0579,3.1599;-1.506,.0828,3.8391;-1.9661,-.0848,2.1401;-3.2516,-1.154,3.5002;-2.6334,-2.07,3.4333;-4.0229,-1.2464,2.7081;-3.9715,-1.1385,4.8579;-4.6891,-1.976,4.8727;-4.553,-.2045,4.9781;-3.1076,-1.3322,6.1088;-1.3073,-.4325,7.651;-1.6567,-1.2726,8.2753;-1.3108,.4658,8.305;.153,-.6765,7.2274;.7919,-.7472,8.1313;.5143,.2107,6.6708;.3695,-1.9119,6.3466;1.4506,-1.9918,6.1073;-.1581,-1.7535,5.3884;-.1218,-3.235,6.9458;.1052,-4.0481,6.2283;-1.2235,-3.1951,7.038;.5011,-3.5779,8.2983;.1944,-2.8562,9.0757;.1835,-4.5797,8.6401;1.608,-3.571,8.2531;-3.2949,-2.3806,6.7782;-2.2764,-.2713,6.5154;-2.0829,.5451,5.8137;-6.1526,1.7313,9.5665;-5.5364,1.8152,10.483;-7.2082,1.8868,9.8557;-5.8644,2.5527,8.8879;-5.9502,.3787,8.8854;-6.3008,-.4318,9.5542;-6.5706,.3365,7.9731;-4.5012,.0981,8.4787;-4.4198,-.9421,8.1064;-3.8287,.1676,9.3555;-4.0145,1.0664,7.4007;-4.7565,1.4554,6.498;-3.1235,1.6778,7.685;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726126037230</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">0.002488395123 0.000508357747 0.029639121579 0.008506434715</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">-0.012353374 -0.000542374 0.000281972 0.000429073 0.000724174 0.000748439 0.001156790 0.001674519 0.002324444 0.003628878 0.003737660 0.004686033 0.005190329 0.005989749 0.006674760 0.007169531 0.008061652 0.008951023 0.009373277 0.009785238 0.010836550 0.013448038 0.014828321 0.017396730 0.020120629 0.023182946 0.024554915 0.028461561 0.029318081 0.032465741 0.033949626 0.038179125 0.040660688 0.042738749 0.043452580 0.045232679 0.047997651 0.049818191 0.050111753 0.050958446 0.051471893 0.052754473 0.053628428 0.056573731 0.057330269 0.058365077 0.059265142 0.061237705 0.062085712 0.067157544 0.070318096 0.074258584 0.076973572 0.078140819 0.078631224 0.080714114 0.082836880 0.087259485 0.089165797 0.092735123 0.097063983 0.101022812 0.103584147 0.106001175 0.108266040 0.111201092 0.114066323 0.115671463 0.118277822 0.118707123 0.130895347 0.139451390 0.143421116 0.148281718 0.151395428 0.163220209 0.164897545 0.170284317 0.172243778 0.176779755 0.178433716 0.182808167 0.194663210 0.211433207 0.214540959 0.221147261 0.225486864 0.241715226 0.257538472 0.263979400 0.321588491 0.328063018 0.354828644 0.400998330 0.416526209 0.453399654 0.499843945 0.529746528 0.551846047 0.595854884 0.647292870 0.661427466 0.687555262 0.743303249 0.746209792 0.752275229 0.755700062 0.758599493 0.765372458 0.784360760 0.788141974 0.798875782 0.800905099 0.803192478 0.809901855 0.819979772 0.825746375 0.846679424 0.851034025 0.857055471 0.866872606 0.891892924 0.894401924 0.897090656 0.903248650 0.916742368 0.920373513 0.923214438 0.957492100 0.979635481 1.296669660 1.485752910</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10302865" y3="1.38777029" z3="3.2172621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.97138335" y3="1.3909378" z3="2.531896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43916335" y3="2.22001089" z3="2.92151674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48628454" y3="1.59866195" z3="4.23086727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36756859" y3="0.04915274" z3="3.15604915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50104669" y3="0.07210581" z3="3.83913141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95391515" y3="-0.09533363" z3="2.13845235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2482193" y3="-1.15953924" z3="3.49414097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.63246877" y3="-2.07737238" z3="3.43074973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01716884" y3="-1.25049325" z3="2.69969622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97159106" y3="-1.13991053" z3="4.84978049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.69112534" y3="-1.97588353" z3="4.86454954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55224241" y3="-0.20508916" z3="4.96682061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11040326" y3="-1.33343523" z3="6.1027796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31581926" y3="-0.43167158" z3="7.64996136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66866685" y3="-1.27179055" z3="8.27739028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.32287538" y3="0.47128539" z3="8.30245124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14778162" y3="-0.67159723" z3="7.23269769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.78231468" y3="-0.74358549" z3="8.13966335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50983887" y3="0.21879284" z3="6.68092502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37108091" y3="-1.90296317" z3="6.3487872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45365096" y3="-1.98061767" z3="6.11547642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15147146" y3="-1.74118224" z3="5.38843052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12198502" y3="-3.22835546" z3="6.94099058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11142923" y3="-4.03750975" z3="6.2223839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22382475" y3="-3.19097644" z3="7.02726533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49362051" y3="-3.5735725" z3="8.2962277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17990221" y3="-2.85490361" z3="9.07402211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.17706192" y3="-4.577419" z3="8.63316181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60057445" y3="-3.56265684" z3="8.25745427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30070669" y3="-2.38184301" z3="6.77276782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27937958" y3="-0.27444484" z3="6.50937795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0881737" y3="0.54519656" z3="5.81035117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.13915504" y3="1.73097091" z3="9.58671771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.51408096" y3="1.80721103" z3="10.49612443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.19091559" y3="1.89201239" z3="9.88538537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85302036" y3="2.5537688" z3="8.90799999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.94938702" y3="0.37927094" z3="8.89868815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30075201" y3="-0.42837625" z3="9.56696589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57644692" y3="0.34533412" z3="7.99202608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50546354" y3="0.09392171" z3="8.47839757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43117729" y3="-0.94512282" z3="8.10141096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.82363281" y3="0.15578487" z3="9.34757576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02820464" y3="1.06605979" z3="7.39857675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77397475" y3="1.45006919" z3="6.49710664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13650126" y3="1.67778361" z3="7.67743507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.103,1.3878,3.2173;-3.9714,1.3909,2.5319;-2.4392,2.22,2.9215;-3.4863,1.5987,4.2309;-2.3676,.0492,3.156;-1.501,.0721,3.8391;-1.9539,-.0953,2.1385;-3.2482,-1.1595,3.4941;-2.6325,-2.0774,3.4307;-4.0172,-1.2505,2.6997;-3.9716,-1.1399,4.8498;-4.6911,-1.9759,4.8645;-4.5522,-.2051,4.9668;-3.1104,-1.3334,6.1028;-1.3158,-.4317,7.65;-1.6687,-1.2718,8.2774;-1.3229,.4713,8.3025;.1478,-.6716,7.2327;.7823,-.7436,8.1397;.5098,.2188,6.6809;.3711,-1.903,6.3488;1.4537,-1.9806,6.1155;-.1515,-1.7412,5.3884;-.122,-3.2284,6.941;.1114,-4.0375,6.2224;-1.2238,-3.191,7.0273;.4936,-3.5736,8.2962;.1799,-2.8549,9.074;.1771,-4.5774,8.6332;1.6006,-3.5627,8.2575;-3.3007,-2.3818,6.7728;-2.2794,-.2744,6.5094;-2.0882,.5452,5.8104;-6.1392,1.731,9.5867;-5.5141,1.8072,10.4961;-7.1909,1.892,9.8854;-5.853,2.5538,8.908;-5.9494,.3793,8.8987;-6.3008,-.4284,9.567;-6.5764,.3453,7.992;-4.5055,.0939,8.4784;-4.4312,-.9451,8.1014;-3.8236,.1558,9.3476;-4.0282,1.0661,7.3986;-4.774,1.4501,6.4971;-3.1365,1.6778,7.6774;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726135667838</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">0.001419555772 0.000402887087 0.033090583746 0.008504119222</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">-0.012264035 -0.000296451 0.000293394 0.000429531 0.000732347 0.000746687 0.001157160 0.001669503 0.002318320 0.003630880 0.003771250 0.004687555 0.005186026 0.005992997 0.006694429 0.007174559 0.008068843 0.008951975 0.009420020 0.009785576 0.010863425 0.013459668 0.014840303 0.017442957 0.020119866 0.023204820 0.024555681 0.028501054 0.029316044 0.032468251 0.033950184 0.038206542 0.040659386 0.042738247 0.043455795 0.045244006 0.048008048 0.049818588 0.050111956 0.050959356 0.051477744 0.052757305 0.053628311 0.056569061 0.057354924 0.058364875 0.059270206 0.061242038 0.062089541 0.067163312 0.070326499 0.074264104 0.076985433 0.078144400 0.078633773 0.080746025 0.082839279 0.087264341 0.089230518 0.092734924 0.097064402 0.101023596 0.103586750 0.106015668 0.108269772 0.111207097 0.114066315 0.115676271 0.118286270 0.118708087 0.130898940 0.139451468 0.143463878 0.148276928 0.151427763 0.163236255 0.164923615 0.170285476 0.172260555 0.176782557 0.178457382 0.182923180 0.194673151 0.211496475 0.214603657 0.221230869 0.225501153 0.241714582 0.257582748 0.263987616 0.321608265 0.328173411 0.354828655 0.401006137 0.416525497 0.453564425 0.499872696 0.529801544 0.551863986 0.595925288 0.647487018 0.661453298 0.687580752 0.743462770 0.746210215 0.752361458 0.755737758 0.758634982 0.765378026 0.784362288 0.788248520 0.798884401 0.800907278 0.803195786 0.810140869 0.819980617 0.825754763 0.846710791 0.851037628 0.857055293 0.866874197 0.891893437 0.894459658 0.897090731 0.903256693 0.916749047 0.920375252 0.923238666 0.957515438 0.979741855 1.296709006 1.485926034</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.09614555" y3="1.38667324" z3="3.21081021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.96379546" y3="1.39153888" z3="2.52329754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42873811" y3="2.21789537" z3="2.91604313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48113557" y3="1.59837138" z3="4.22480018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36334781" y3="0.04657788" z3="3.15092293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49847231" y3="0.06798977" z3="3.8361872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.94751928" y3="-0.09834531" z3="2.13417251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24687999" y3="-1.16089536" z3="3.4868434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.63253596" y3="-2.07969379" z3="3.42380941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01467813" y3="-1.25011893" z3="2.6909286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97265796" y3="-1.14111538" z3="4.84133329">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55358284" y3="-0.20628909" z3="4.95696372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11350752" y3="-1.33502334" z3="6.09594511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32298965" y3="-0.43233646" z3="7.6479257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67388809" y3="-1.27605373" z3="8.26739793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33729018" y3="0.46521136" z3="8.30438233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14296883" y3="-0.66703991" z3="7.23734201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77338163" y3="-0.73814142" z3="8.14716886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50567312" y3="0.22428748" z3="6.68743491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3735837" y3="-1.89818228" z3="6.35393762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45716318" y3="-1.97282778" z3="6.12543667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14494565" y3="-1.73803267" z3="5.39132847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11801327" y3="-3.22540974" z3="6.94274911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12324502" y3="-4.03385819" z3="6.22574822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22029974" y3="-3.19235332" z3="7.02147432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48948685" y3="-3.56936813" z3="8.30199959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16641024" y3="-2.85339266" z3="9.07808063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.17561143" y3="-4.57520153" z3="8.63564365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59668143" y3="-3.55336818" z3="8.27135524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30296838" y3="-2.3845087" z3="6.76390239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28281279" y3="-0.27551263" z3="6.50425032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09236159" y3="0.54566387" z3="5.80690587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.12166088" y3="1.73268887" z3="9.60185088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48099038" y3="1.80749727" z3="10.50208965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.16762812" y3="1.89803169" z3="9.91800482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84326423" y3="2.55490434" z3="8.91892289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95046627" y3="0.38102505" z3="8.91178954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29421156" y3="-0.42761613" z3="9.58560357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.59240509" y3="0.34858892" z3="8.01370664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51440622" y3="0.08833327" z3="8.47043428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45084398" y3="-0.94805211" z3="8.0843305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.82223464" y3="0.14004575" z3="9.33277533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04136874" y3="1.06332678" z3="7.39361606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78694862" y3="1.44501951" z3="6.49225256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15117375" y3="1.6767482" z3="7.67153101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0961,1.3867,3.2108;-3.9638,1.3915,2.5233;-2.4287,2.2179,2.916;-3.4811,1.5984,4.2248;-2.3633,.0466,3.1509;-1.4985,.068,3.8362;-1.9475,-.0983,2.1342;-3.2469,-1.1609,3.4868;-2.6325,-2.0797,3.4238;-4.0147,-1.2501,2.6909;-3.9727,-1.1411,4.8413;-4.692,-1.9772,4.8545;-4.5536,-.2063,4.957;-3.1135,-1.335,6.0959;-1.323,-.4323,7.6479;-1.6739,-1.2761,8.2674;-1.3373,.4652,8.3044;.143,-.667,7.2373;.7734,-.7381,8.1472;.5057,.2243,6.6874;.3736,-1.8982,6.3539;1.4572,-1.9728,6.1254;-.1449,-1.738,5.3913;-.118,-3.2254,6.9427;.1232,-4.0339,6.2257;-1.2203,-3.1924,7.0215;.4895,-3.5694,8.302;.1664,-2.8534,9.0781;.1756,-4.5752,8.6356;1.5967,-3.5534,8.2714;-3.303,-2.3845,6.7639;-2.2828,-.2755,6.5043;-2.0924,.5457,5.8069;-6.1217,1.7327,9.6019;-5.481,1.8075,10.5021;-7.1676,1.898,9.918;-5.8433,2.5549,8.9189;-5.9505,.381,8.9118;-6.2942,-.4276,9.5856;-6.5924,.3486,8.0137;-4.5144,.0883,8.4704;-4.4508,-.9481,8.0843;-3.8222,.14,9.3328;-4.0414,1.0633,7.3936;-4.7869,1.445,6.4923;-3.1512,1.6767,7.6715;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726138890235</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">0.002405766302 0.000403364619 0.031715366689 0.008507827788</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">-0.012150194 -0.000316874 0.000294857 0.000440097 0.000716495 0.000762454 0.001155333 0.001686491 0.002361742 0.003630283 0.003850491 0.004687431 0.005194250 0.005994920 0.006678360 0.007177111 0.008074113 0.008952520 0.009474688 0.009799602 0.010878052 0.013467797 0.014838252 0.017450292 0.020119781 0.023218732 0.024558426 0.028590443 0.029315242 0.032470744 0.033950282 0.038240827 0.040659865 0.042737916 0.043455386 0.045238415 0.048012040 0.049821065 0.050113999 0.050961838 0.051476625 0.052770761 0.053636415 0.056570697 0.057379773 0.058365471 0.059286914 0.061245815 0.062089895 0.067179960 0.070329530 0.074267107 0.076982468 0.078144788 0.078633978 0.080750119 0.082842904 0.087282813 0.089257331 0.092736806 0.097066053 0.101025171 0.103592165 0.106021810 0.108274650 0.111214329 0.114066329 0.115679016 0.118290466 0.118732527 0.130901185 0.139452475 0.143480295 0.148300214 0.151435719 0.163235991 0.164929499 0.170285904 0.172287968 0.176807241 0.178483295 0.182991932 0.194725231 0.211507083 0.214627220 0.221269233 0.225515743 0.241719559 0.257602364 0.263995678 0.321617539 0.328191715 0.354830022 0.401018227 0.416537505 0.453616344 0.499899984 0.529826905 0.551911008 0.595949425 0.647622743 0.661559119 0.687610319 0.743531312 0.746210324 0.752360058 0.755754329 0.758640297 0.765378872 0.784363619 0.788287336 0.798884833 0.800910553 0.803196712 0.810583649 0.819981979 0.825759940 0.846713331 0.851037580 0.857073325 0.866875612 0.891911279 0.894485622 0.897092362 0.903259256 0.916751032 0.920376120 0.923244994 0.957675307 0.979762885 1.296738344 1.485958967</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.0948926" y3="1.38740125" z3="3.20671823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.96113486" y3="1.39245099" z3="2.51757239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42895393" y3="2.2206677" z3="2.91593441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48280324" y3="1.59525667" z3="4.21991752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.35950999" y3="0.04887478" z3="3.14501888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49585829" y3="0.06994985" z3="3.83179832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.94171226" y3="-0.09288266" z3="2.12874195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24142288" y3="-1.16081146" z3="3.47613833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.62534384" y3="-2.0783204" z3="3.41194098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00744462" y3="-1.2492249" z3="2.67859944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96995575" y3="-1.14598782" z3="4.82892945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68702396" y3="-1.9840528" z3="4.83876685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55399395" y3="-0.21318798" z3="4.94526911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1137302" y3="-1.33962221" z3="6.08556268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33272546" y3="-0.43229603" z3="7.64563117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68673504" y3="-1.27438295" z3="8.26913134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34965089" y3="0.4695207" z3="8.29902619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13558818" y3="-0.66507727" z3="7.24174804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76199029" y3="-0.73359863" z3="8.15470366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.49821326" y3="0.22664017" z3="6.69328887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37310922" y3="-1.89590703" z3="6.36084323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45853272" y3="-1.96981528" z3="6.13915469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14006058" y3="-1.73690641" z3="5.3949028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1212868" y3="-3.22275836" z3="6.94913902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12030515" y3="-4.03279535" z3="6.23300228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22463403" y3="-3.18829426" z3="7.02599228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48441903" y3="-3.56422523" z3="8.30939388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15912819" y3="-2.84798217" z3="9.08508049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.17168308" y3="-4.57045598" z3="8.64200739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59182801" y3="-3.54567021" z3="8.2807724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30271586" y3="-2.39040035" z3="6.75158546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28835344" y3="-0.27841378" z3="6.49778164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09584499" y3="0.54254409" z3="5.80114344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10458526" y3="1.7337525" z3="9.62094675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.45456148" y3="1.80125464" z3="10.5131141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.14649908" y3="1.90341443" z3="9.94972018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82822945" y3="2.55593074" z3="8.93848762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.94480139" y3="0.38249157" z3="8.92210274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28830981" y3="-0.42394229" z3="9.59588299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.59410105" y3="0.35776607" z3="8.03136953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51410368" y3="0.08261559" z3="8.46515822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.46227965" y3="-0.95292053" z3="8.07616061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.81194508" y3="0.12652333" z3="9.31901567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05016509" y3="1.05635801" z3="7.38299403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.801973" y3="1.42992728" z3="6.48236873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16142443" y3="1.67704817" z3="7.65533026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.0949,1.3874,3.2067;-3.9611,1.3925,2.5176;-2.429,2.2207,2.9159;-3.4828,1.5953,4.2199;-2.3595,.0489,3.145;-1.4959,.0699,3.8318;-1.9417,-.0929,2.1287;-3.2414,-1.1608,3.4761;-2.6253,-2.0783,3.4119;-4.0074,-1.2492,2.6786;-3.97,-1.146,4.8289;-4.687,-1.9841,4.8388;-4.554,-.2132,4.9453;-3.1137,-1.3396,6.0856;-1.3327,-.4323,7.6456;-1.6867,-1.2744,8.2691;-1.3497,.4695,8.299;.1356,-.6651,7.2417;.762,-.7336,8.1547;.4982,.2266,6.6933;.3731,-1.8959,6.3608;1.4585,-1.9698,6.1392;-.1401,-1.7369,5.3949;-.1213,-3.2228,6.9491;.1203,-4.0328,6.233;-1.2246,-3.1883,7.026;.4844,-3.5642,8.3094;.1591,-2.848,9.0851;.1717,-4.5705,8.642;1.5918,-3.5457,8.2808;-3.3027,-2.3904,6.7516;-2.2884,-.2784,6.4978;-2.0958,.5425,5.8011;-6.1046,1.7338,9.6209;-5.4546,1.8013,10.5131;-7.1465,1.9034,9.9497;-5.8282,2.5559,8.9385;-5.9448,.3825,8.9221;-6.2883,-.4239,9.5959;-6.5941,.3578,8.0314;-4.5141,.0826,8.4652;-4.4623,-.9529,8.0762;-3.8119,.1265,9.319;-4.0502,1.0564,7.383;-4.802,1.4299,6.4824;-3.1614,1.677,7.6553;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726136554043</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">0.002189875124 0.000433361004 0.035888785340 0.008510142354</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">-0.012065384 -0.000568396 0.000304306 0.000449975 0.000708790 0.000777285 0.001157072 0.001686935 0.002424457 0.003641705 0.004013316 0.004698523 0.005251189 0.005995490 0.006676149 0.007189103 0.008076397 0.008955899 0.009525623 0.009848284 0.010877255 0.013469441 0.014846131 0.017451175 0.020119911 0.023236928 0.024558731 0.028679029 0.029314754 0.032474658 0.033950301 0.038267993 0.040671078 0.042737532 0.043455360 0.045259797 0.048016220 0.049824290 0.050116233 0.050971392 0.051479359 0.052771843 0.053642797 0.056568816 0.057388173 0.058365961 0.059347220 0.061247606 0.062091839 0.067180183 0.070340680 0.074273904 0.076982851 0.078146336 0.078634327 0.080764996 0.082844206 0.087288754 0.089287789 0.092752982 0.097069137 0.101028099 0.103614565 0.106022221 0.108278430 0.111215450 0.114066376 0.115687790 0.118301459 0.118831149 0.130901531 0.139453421 0.143487509 0.148306304 0.151453147 0.163245547 0.164931450 0.170288687 0.172298073 0.176856332 0.178494240 0.183087202 0.194784953 0.211507883 0.214651300 0.221383382 0.225552289 0.241736881 0.257661609 0.264004379 0.321624273 0.328191258 0.354833547 0.401017698 0.416554091 0.453625765 0.499959174 0.529866280 0.552045316 0.595964557 0.647713594 0.661618782 0.687674272 0.743573398 0.746211555 0.752390629 0.755769726 0.758640475 0.765378858 0.784385872 0.788305098 0.798889133 0.800921712 0.803428843 0.810997897 0.819985257 0.825767771 0.846719143 0.851051775 0.857077556 0.866879584 0.891921054 0.894485610 0.897092583 0.903263261 0.916751968 0.920384068 0.923249399 0.957776281 0.979808653 1.296840679 1.485992341</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10219261" y3="1.39161172" z3="3.20157505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.96593436" y3="1.3949417" z3="2.51024523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.43948541" y3="2.22861992" z3="2.91501528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.4932135" y3="1.59505682" z3="4.21420247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36058609" y3="0.05652725" z3="3.13781773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.4967684" y3="0.08077512" z3="3.82427108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.94248904" y3="-0.08184484" z3="2.12107748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2369448" y3="-1.1579386" z3="3.46776263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61649583" y3="-2.07261619" z3="3.40345385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00194114" y3="-1.24978407" z3="2.6694835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96715063" y3="-1.14730011" z3="4.82010168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.68095669" y3="-1.98845452" z3="4.82817316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55503121" y3="-0.21690089" z3="4.93700278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11243775" y3="-1.33909357" z3="6.07809446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33642635" y3="-0.4287993" z3="7.64296008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69137497" y3="-1.27058695" z3="8.26335219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.35553307" y3="0.47151875" z3="8.29610505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.1331063" y3="-0.66439138" z3="7.2450385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75575922" y3="-0.73159322" z3="8.16057543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50043565" y3="0.22506264" z3="6.69493805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3732766" y3="-1.89865243" z3="6.36863457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45902204" y3="-1.97190759" z3="6.15052694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13663345" y3="-1.74327471" z3="5.40064906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1205517" y3="-3.22456677" z3="6.95728667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12950606" y3="-4.03393396" z3="6.24522718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22326188" y3="-3.19413388" z3="7.02533841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47513759" y3="-3.56286644" z3="8.32333504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14246407" y3="-2.84578313" z3="9.09420266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16059102" y3="-4.56865438" z3="8.65688095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58270449" y3="-3.54378163" z3="8.3034725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30005497" y3="-2.39053084" z3="6.74311356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28970918" y3="-0.27517588" z3="6.49327873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.097548" y3="0.5465992" z3="5.79667809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.08403751" y3="1.73102001" z3="9.62923039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4186727" y3="1.79985989" z3="10.51196634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.12057719" y3="1.90094227" z3="9.97438664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82114598" y3="2.5548217" z3="8.94088845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9400487" y3="0.3809523" z3="8.93186013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27387534" y3="-0.42691996" z3="9.61189968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60332503" y3="0.35495953" z3="8.04841629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51700561" y3="0.07655293" z3="8.45631854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.47350366" y3="-0.95753437" z3="8.06267828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80562635" y3="0.11558408" z3="9.302625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0578393" y3="1.05199533" z3="7.37427788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.81187036" y3="1.42239687" z3="6.47495879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.17572311" y3="1.67767781" z3="7.6485118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1022,1.3916,3.2016;-3.9659,1.3949,2.5102;-2.4395,2.2286,2.915;-3.4932,1.5951,4.2142;-2.3606,.0565,3.1378;-1.4968,.0808,3.8243;-1.9425,-.0818,2.1211;-3.2369,-1.1579,3.4678;-2.6165,-2.0726,3.4035;-4.0019,-1.2498,2.6695;-3.9672,-1.1473,4.8201;-4.681,-1.9885,4.8282;-4.555,-.2169,4.937;-3.1124,-1.3391,6.0781;-1.3364,-.4288,7.643;-1.6914,-1.2706,8.2634;-1.3555,.4715,8.2961;.1331,-.6644,7.245;.7558,-.7316,8.1606;.5004,.2251,6.6949;.3733,-1.8987,6.3686;1.459,-1.9719,6.1505;-.1366,-1.7433,5.4006;-.1206,-3.2246,6.9573;.1295,-4.0339,6.2452;-1.2233,-3.1941,7.0253;.4751,-3.5629,8.3233;.1425,-2.8458,9.0942;.1606,-4.5687,8.6569;1.5827,-3.5438,8.3035;-3.3001,-2.3905,6.7431;-2.2897,-.2752,6.4933;-2.0975,.5466,5.7967;-6.084,1.731,9.6292;-5.4187,1.7999,10.512;-7.1206,1.9009,9.9744;-5.8211,2.5548,8.9409;-5.94,.381,8.9319;-6.2739,-.4269,9.6119;-6.6033,.355,8.0484;-4.517,.0766,8.4563;-4.4735,-.9575,8.0627;-3.8056,.1156,9.3026;-4.0578,1.052,7.3743;-4.8119,1.4224,6.475;-3.1757,1.6777,7.6485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726133521268</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">0.003586698135 0.000520625190 0.022928014260 0.008510032720</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">-0.012034051 -0.000630024 0.000297074 0.000445389 0.000706612 0.000779273 0.001160770 0.001690299 0.002514014 0.003640786 0.004143074 0.004727513 0.005340066 0.006000527 0.006694758 0.007210406 0.008076992 0.008957966 0.009563875 0.009882389 0.010879449 0.013470369 0.014853668 0.017454108 0.020120708 0.023249696 0.024559450 0.028775139 0.029314428 0.032477832 0.033950369 0.038299927 0.040691426 0.042738540 0.043455365 0.045296134 0.048016834 0.049827573 0.050118806 0.050982153 0.051487447 0.052776159 0.053657344 0.056571316 0.057396142 0.058366299 0.059423064 0.061248031 0.062092051 0.067181997 0.070364313 0.074282106 0.076985045 0.078148427 0.078635083 0.080775365 0.082848100 0.087291515 0.089318856 0.092763092 0.097073138 0.101033440 0.103633209 0.106022081 0.108281918 0.111215923 0.114066647 0.115696735 0.118311485 0.118995593 0.130903021 0.139457165 0.143490488 0.148314316 0.151458609 0.163265467 0.164931855 0.170291898 0.172334635 0.176937795 0.178517416 0.183159041 0.194915729 0.211520592 0.214652087 0.221475733 0.225685169 0.241753872 0.257674627 0.264028790 0.321631329 0.328197271 0.354843705 0.401023635 0.416589369 0.453628481 0.500026849 0.529904367 0.552234087 0.595968142 0.647748043 0.661975630 0.687726406 0.743593441 0.746211429 0.752451261 0.755781435 0.758641702 0.765378911 0.784399707 0.788306180 0.798891142 0.800925946 0.803713520 0.811998740 0.819990438 0.825775796 0.846739914 0.851066354 0.857085220 0.866882912 0.891924566 0.894515592 0.897093896 0.903263258 0.916752281 0.920388158 0.923254240 0.957904414 0.979823183 1.296880513 1.485995526</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.11360534" y3="1.39729935" z3="3.20029304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.98011121" y3="1.3939941" z3="2.51093936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.45724383" y3="2.23962572" z3="2.91175084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50408912" y3="1.59718346" z3="4.21465463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36228474" y3="0.06784531" z3="3.13411518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49962802" y3="0.09673542" z3="3.82159817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9418044" y3="-0.06489278" z3="2.11785352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22966834" y3="-1.15396819" z3="3.45925805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60200487" y3="-2.06344765" z3="3.3930231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99251763" y3="-1.24905706" z3="2.65945663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96259316" y3="-1.15374739" z3="4.80976699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6708613" y3="-1.9992136" z3="4.81253459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55689123" y3="-0.22778153" z3="4.92893616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.11037859" y3="-1.34489217" z3="6.06955832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.34074436" y3="-0.43114056" z3="7.6399355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69761315" y3="-1.27120014" z3="8.2633997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36096612" y3="0.47195163" z3="8.29054902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12978595" y3="-0.66603164" z3="7.24628244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75003192" y3="-0.72895207" z3="8.16388539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.4961687" y3="0.22220888" z3="6.69504883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37425378" y3="-1.90210092" z3="6.37457731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.46119361" y3="-1.97579306" z3="6.16084929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13227204" y3="-1.74963042" z3="5.40403901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12226694" y3="-3.22645017" z3="6.96698448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13010751" y3="-4.04023316" z3="6.25921641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22615797" y3="-3.19447038" z3="7.03082775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46809333" y3="-3.5582047" z3="8.33672032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13205911" y3="-2.83763921" z3="9.10356757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1535511" y3="-4.56285222" z3="8.67279425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57551444" y3="-3.53787096" z3="8.32111776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29725704" y3="-2.39743207" z3="6.73275907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2915889" y3="-0.27950228" z3="6.48762839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0975148" y3="0.54134215" z3="5.79148054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.06887385" y3="1.73288295" z3="9.64238898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.39722753" y3="1.79319239" z3="10.51839618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.10123554" y3="1.90749289" z3="9.99731466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80369438" y3="2.55532041" z3="8.95702048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9336382" y3="0.38261317" z3="8.93566269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27049578" y3="-0.42250839" z3="9.61347869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60065512" y3="0.36578906" z3="8.05818456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51543355" y3="0.07111482" z3="8.44874022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.48213053" y3="-0.96224072" z3="8.05316652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.796827" y3="0.10388127" z3="9.28856998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06303556" y3="1.04522195" z3="7.36319189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.82064174" y3="1.408882" z3="6.46348041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.1807764" y3="1.67713276" z3="7.63289138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1136,1.3973,3.2003;-3.9801,1.394,2.5109;-2.4572,2.2396,2.9118;-3.5041,1.5972,4.2147;-2.3623,.0678,3.1341;-1.4996,.0967,3.8216;-1.9418,-.0649,2.1179;-3.2297,-1.154,3.4593;-2.602,-2.0634,3.393;-3.9925,-1.2491,2.6595;-3.9626,-1.1537,4.8098;-4.6709,-1.9992,4.8125;-4.5569,-.2278,4.9289;-3.1104,-1.3449,6.0696;-1.3407,-.4311,7.6399;-1.6976,-1.2712,8.2634;-1.361,.472,8.2905;.1298,-.666,7.2463;.75,-.729,8.1639;.4962,.2222,6.695;.3743,-1.9021,6.3746;1.4612,-1.9758,6.1608;-.1323,-1.7496,5.404;-.1223,-3.2265,6.967;.1301,-4.0402,6.2592;-1.2262,-3.1945,7.0308;.4681,-3.5582,8.3367;.1321,-2.8376,9.1036;.1536,-4.5629,8.6728;1.5755,-3.5379,8.3211;-3.2973,-2.3974,6.7328;-2.2916,-.2795,6.4876;-2.0975,.5413,5.7915;-6.0689,1.7329,9.6424;-5.3972,1.7932,10.5184;-7.1012,1.9075,9.9973;-5.8037,2.5553,8.957;-5.9336,.3826,8.9357;-6.2705,-.4225,9.6135;-6.6007,.3658,8.0582;-4.5154,.0711,8.4487;-4.4821,-.9622,8.0532;-3.7968,.1039,9.2886;-4.063,1.0452,7.3632;-4.8206,1.4089,6.4635;-3.1808,1.6771,7.6329;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726131900133</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">0.003538003236 0.000496614300 0.028365481476 0.008503966947</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">-0.012024681 -0.000597093 0.000286894 0.000445674 0.000706026 0.000786978 0.001165157 0.001728883 0.002542473 0.003640934 0.004182419 0.004740811 0.005425192 0.006011982 0.006686312 0.007222962 0.008083481 0.008959387 0.009572338 0.009912488 0.010880460 0.013480034 0.014859668 0.017454134 0.020120818 0.023251337 0.024562299 0.028846068 0.029317899 0.032481394 0.033950333 0.038317720 0.040689965 0.042739370 0.043455345 0.045328859 0.048017262 0.049828993 0.050122318 0.050988859 0.051486979 0.052778814 0.053675851 0.056585772 0.057405396 0.058366524 0.059512868 0.061252534 0.062093076 0.067183754 0.070390274 0.074285989 0.076984752 0.078149379 0.078634843 0.080781981 0.082848136 0.087292465 0.089347903 0.092782942 0.097075365 0.101037667 0.103666674 0.106024756 0.108284610 0.111215782 0.114068492 0.115704067 0.118314655 0.119216201 0.130902967 0.139463656 0.143493167 0.148324709 0.151466990 0.163292202 0.164942979 0.170291917 0.172425542 0.177028984 0.178562762 0.183198769 0.195093112 0.211533315 0.214650442 0.221627228 0.225877209 0.241770602 0.257677864 0.264078155 0.321638817 0.328211557 0.354851497 0.401026759 0.416623738 0.453652624 0.500058811 0.529964917 0.552359401 0.595968491 0.647749277 0.662286109 0.687790921 0.743613323 0.746211864 0.752510682 0.755784631 0.758646829 0.765380985 0.784406906 0.788306733 0.798891344 0.800926009 0.804041892 0.813162977 0.820002863 0.825775703 0.846775162 0.851075386 0.857092364 0.866882589 0.891932456 0.894516979 0.897095646 0.903268075 0.916752294 0.920388550 0.923278366 0.958025523 0.979825210 1.296880037 1.485997867</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13042836" y3="1.40297827" z3="3.19999629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.99601942" y3="1.39321039" z3="2.51072412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4838914" y3="2.25306355" z3="2.91501264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52302065" y3="1.59516617" z3="4.21428009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36473048" y3="0.08187932" z3="3.12893081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50086517" y3="0.11774706" z3="3.81502836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.94442646" y3="-0.04360375" z3="2.11133111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21931967" y3="-1.14996926" z3="3.45171999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58188861" y3="-2.05279196" z3="3.38529475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9798258" y3="-1.25229292" z3="2.6504473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95528184" y3="-1.15910115" z3="4.80087752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65679823" y3="-2.0105249" z3="4.80009942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55745918" y3="-0.23813554" z3="4.9207215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10624592" y3="-1.34623061" z3="6.06346493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.34320966" y3="-0.42794051" z3="7.63813439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70318615" y3="-1.26508606" z3="8.26321603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.3636567" y3="0.47742165" z3="8.28506338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.12834959" y3="-0.66882342" z3="7.24967722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7455419" y3="-0.73075571" z3="8.16933454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.499969" y3="0.21654084" z3="6.69584908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37248424" y3="-1.90901951" z3="6.38302106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45965708" y3="-1.98444751" z3="6.17144029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13203475" y3="-1.75938538" z3="5.4112099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12593276" y3="-3.23077135" z3="6.97808274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1247567" y3="-4.0463039" z3="6.2721056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22945036" y3="-3.19744406" z3="7.0416779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4644429" y3="-3.56021814" z3="8.34785222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13085576" y3="-2.83714699" z3="9.11304413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14670557" y3="-4.56326605" z3="8.68598341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57220538" y3="-3.54328349" z3="8.33195795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29334156" y3="-2.39807531" z3="6.72791919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29102805" y3="-0.27867632" z3="6.48303445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09686517" y3="0.54271232" z3="5.78670507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.0519107" y3="1.73227575" z3="9.64613453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.36886204" y3="1.79361831" z3="10.51586216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.08065315" y3="1.90709083" z3="10.0125048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79802621" y3="2.55846805" z3="8.95670541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93008991" y3="0.3839286" z3="8.94035186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25917861" y3="-0.4243449" z3="9.62278148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60790705" y3="0.36630081" z3="8.06762803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51686434" y3="0.06868081" z3="8.44101759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.48883028" y3="-0.96425881" z3="8.04309795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79224649" y3="0.09879339" z3="9.2764041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06770906" y3="1.04253391" z3="7.35410167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.8272415" y3="1.40183039" z3="6.45441587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.19051124" y3="1.67811332" z3="7.6236454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1304,1.403,3.2;-3.996,1.3932,2.5107;-2.4839,2.2531,2.915;-3.523,1.5952,4.2143;-2.3647,.0819,3.1289;-1.5009,.1177,3.815;-1.9444,-.0436,2.1113;-3.2193,-1.15,3.4517;-2.5819,-2.0528,3.3853;-3.9798,-1.2523,2.6504;-3.9553,-1.1591,4.8009;-4.6568,-2.0105,4.8001;-4.5575,-.2381,4.9207;-3.1062,-1.3462,6.0635;-1.3432,-.4279,7.6381;-1.7032,-1.2651,8.2632;-1.3637,.4774,8.2851;.1283,-.6688,7.2497;.7455,-.7308,8.1693;.5,.2165,6.6958;.3725,-1.909,6.383;1.4597,-1.9844,6.1714;-.132,-1.7594,5.4112;-.1259,-3.2308,6.9781;.1248,-4.0463,6.2721;-1.2295,-3.1974,7.0417;.4644,-3.5602,8.3479;.1309,-2.8371,9.113;.1467,-4.5633,8.686;1.5722,-3.5433,8.332;-3.2933,-2.3981,6.7279;-2.291,-.2787,6.483;-2.0969,.5427,5.7867;-6.0519,1.7323,9.6461;-5.3689,1.7936,10.5159;-7.0807,1.9071,10.0125;-5.798,2.5585,8.9567;-5.9301,.3839,8.9404;-6.2592,-.4243,9.6228;-6.6079,.3663,8.0676;-4.5169,.0687,8.441;-4.4888,-.9643,8.0431;-3.7922,.0988,9.2764;-4.0677,1.0425,7.3541;-4.8272,1.4018,6.4544;-3.1905,1.6781,7.6236;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726128636089</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">0.003945945035 0.000488991646 0.030824019933 0.008505203019</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">-0.012023044 -0.000569248 0.000265961 0.000453014 0.000707175 0.000806040 0.001173877 0.001847995 0.002609392 0.003640222 0.004214530 0.004755107 0.005464507 0.006011291 0.006684863 0.007250247 0.008091828 0.008961194 0.009575631 0.009903786 0.010885066 0.013517748 0.014861247 0.017455885 0.020121570 0.023252954 0.024563318 0.028874714 0.029321177 0.032485138 0.033950323 0.038317583 0.040690109 0.042739300 0.043455553 0.045357246 0.048019520 0.049828867 0.050121343 0.050989118 0.051491312 0.052785405 0.053699197 0.056597535 0.057443283 0.058366559 0.059600072 0.061259600 0.062093078 0.067187350 0.070400166 0.074287159 0.076984877 0.078152366 0.078634721 0.080781702 0.082850567 0.087292878 0.089370524 0.092784709 0.097075676 0.101038602 0.103682887 0.106028303 0.108288160 0.111215595 0.114073680 0.115703825 0.118313593 0.119405980 0.130902851 0.139464464 0.143496106 0.148334037 0.151467747 0.163299981 0.164960795 0.170292393 0.172563866 0.177086927 0.178632585 0.183200422 0.195277238 0.211536887 0.214647934 0.221681299 0.226130633 0.241768865 0.257711327 0.264156378 0.321641839 0.328215449 0.354851786 0.401027796 0.416657163 0.453666514 0.500066746 0.530034700 0.552386397 0.595973572 0.647752375 0.662604691 0.687795949 0.743621446 0.746212046 0.752510266 0.755784615 0.758649584 0.765389011 0.784408844 0.788310628 0.798901521 0.800947774 0.804194776 0.814567020 0.820005232 0.825776495 0.846798759 0.851075339 0.857103997 0.866883489 0.891933675 0.894531099 0.897096217 0.903268496 0.916753186 0.920389353 0.923310579 0.958078682 0.979843601 1.296878894 1.486032628</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.15142505" y3="1.41139401" z3="3.20055996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02025109" y3="1.39225384" z3="2.51471958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.51471541" y3="2.26879014" z3="2.91262575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54187917" y3="1.59914867" z3="4.217078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37194868" y3="0.09839537" z3="3.12582879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50760498" y3="0.14241555" z3="3.8104802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95155111" y3="-0.02063893" z3="2.10764914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21263935" y3="-1.14372068" z3="3.44699533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56454975" y3="-2.03902082" z3="3.3798627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97093129" y3="-1.25389812" z3="2.64465995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95092581" y3="-1.16393516" z3="4.79494817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.64611997" y3="-2.02037325" z3="4.78914856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56018086" y3="-0.24799069" z3="4.91774907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10385896" y3="-1.34987246" z3="6.0590253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.34074161" y3="-0.43161247" z3="7.63467429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70110432" y3="-1.26803189" z3="8.25945008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36077184" y3="0.47353165" z3="8.2811435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13031127" y3="-0.67346735" z3="7.24804033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.74719002" y3="-0.73106947" z3="8.1682414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50160878" y3="0.2092284" z3="6.69094151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37394761" y3="-1.91757791" z3="6.38728029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4607783" y3="-1.99436809" z3="6.17580955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13067602" y3="-1.77276" z3="5.4147137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12475969" y3="-3.23638925" z3="6.9890436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13054538" y3="-4.05438001" z3="6.28872235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22806607" y3="-3.20410906" z3="7.04758034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45954068" y3="-3.55852352" z3="8.36419022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12298977" y3="-2.8304618" z3="9.12339793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.13993188" y3="-4.55909914" z3="8.70856548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56702636" y3="-3.54265141" z3="8.35252009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2927682" y3="-2.40099004" z3="6.72395776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28772901" y3="-0.28203418" z3="6.47897041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09201082" y3="0.5378243" z3="5.78209888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.04312755" y3="1.73309623" z3="9.64997476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.36127532" y3="1.78519488" z3="10.51799808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.06983742" y3="1.91242358" z3="10.01758922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78125846" y3="2.55678333" z3="8.96527632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92529452" y3="0.38538567" z3="8.93705204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26115212" y3="-0.41961159" z3="9.61507034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60111921" y3="0.37655802" z3="8.06626318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51479575" y3="0.06600415" z3="8.43479671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.49184871" y3="-0.96581176" z3="8.0362212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7884667" y3="0.09205785" z3="9.26701426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06686669" y3="1.03934401" z3="7.34716427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.82634014" y3="1.39650581" z3="6.44678481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18924718" y3="1.67651979" z3="7.61601087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1514,1.4114,3.2006;-4.0203,1.3923,2.5147;-2.5147,2.2688,2.9126;-3.5419,1.5991,4.2171;-2.3719,.0984,3.1258;-1.5076,.1424,3.8105;-1.9516,-.0206,2.1076;-3.2126,-1.1437,3.447;-2.5645,-2.039,3.3799;-3.9709,-1.2539,2.6447;-3.9509,-1.1639,4.7949;-4.6461,-2.0204,4.7891;-4.5602,-.248,4.9177;-3.1039,-1.3499,6.059;-1.3407,-.4316,7.6347;-1.7011,-1.268,8.2595;-1.3608,.4735,8.2811;.1303,-.6735,7.248;.7472,-.7311,8.1682;.5016,.2092,6.6909;.3739,-1.9176,6.3873;1.4608,-1.9944,6.1758;-.1307,-1.7728,5.4147;-.1248,-3.2364,6.989;.1305,-4.0544,6.2887;-1.2281,-3.2041,7.0476;.4595,-3.5585,8.3642;.123,-2.8305,9.1234;.1399,-4.5591,8.7086;1.567,-3.5427,8.3525;-3.2928,-2.401,6.724;-2.2877,-.282,6.479;-2.092,.5378,5.7821;-6.0431,1.7331,9.65;-5.3613,1.7852,10.518;-7.0698,1.9124,10.0176;-5.7813,2.5568,8.9653;-5.9253,.3854,8.9371;-6.2612,-.4196,9.6151;-6.6011,.3766,8.0663;-4.5148,.066,8.4348;-4.4918,-.9658,8.0362;-3.7885,.0921,9.267;-4.0669,1.0393,7.3472;-4.8263,1.3965,6.4468;-3.1892,1.6765,7.616;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726123635764</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">0.003604936744 0.000507926619 0.035205447629 0.008512320576</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">-0.012024897 -0.000566367 0.000237814 0.000450870 0.000708968 0.000803709 0.001178341 0.001925801 0.002692532 0.003640557 0.004217833 0.004755332 0.005473764 0.006013435 0.006691454 0.007250609 0.008102407 0.008960939 0.009574579 0.009911289 0.010888116 0.013589844 0.014881696 0.017456030 0.020121405 0.023279040 0.024564748 0.028876975 0.029344013 0.032486163 0.033951027 0.038322536 0.040700730 0.042746178 0.043455744 0.045368747 0.048024947 0.049829069 0.050120836 0.050989186 0.051517225 0.052790188 0.053704131 0.056606291 0.057494564 0.058369956 0.059649620 0.061271366 0.062095932 0.067219167 0.070401412 0.074291586 0.076990334 0.078157724 0.078634271 0.080783737 0.082854139 0.087294234 0.089383666 0.092785262 0.097076314 0.101038596 0.103699286 0.106038722 0.108288921 0.111215472 0.114077762 0.115704014 0.118317164 0.119526715 0.130904279 0.139464380 0.143509378 0.148350446 0.151470081 0.163301408 0.164976331 0.170292707 0.172750406 0.177140575 0.178701042 0.183204341 0.195460222 0.211537888 0.214659162 0.221823060 0.226370755 0.241786396 0.257889687 0.264284837 0.321645078 0.328220610 0.354852442 0.401029018 0.416662589 0.453676972 0.500069879 0.530085828 0.552399601 0.595994493 0.647778928 0.662863338 0.687799840 0.743624050 0.746212201 0.752541234 0.755789385 0.758649784 0.765404933 0.784415313 0.788319486 0.798910090 0.800970605 0.804216221 0.815748845 0.820007984 0.825781030 0.846876113 0.851086179 0.857106563 0.866890735 0.891949159 0.894531391 0.897100520 0.903270433 0.916757063 0.920394484 0.923327144 0.958167967 0.979951781 1.296961632 1.486031807</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17546567" y3="1.4198255" z3="3.20413242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04638219" y3="1.39207498" z3="2.52164135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.54992086" y3="2.28474877" z3="2.91539624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56432435" y3="1.60122499" z3="4.22221231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38094515" y3="0.11620451" z3="3.12372272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51531183" y3="0.16807899" z3="3.80622291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96144763" y3="0.00494191" z3="2.10423221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20649589" y3="-1.13648334" z3="3.44249102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54806832" y3="-2.02381956" z3="3.37155518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96425254" y3="-1.25271019" z3="2.64061485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94396932" y3="-1.16990984" z3="4.79064187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.63191626" y3="-2.03224034" z3="4.78088969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56128973" y3="-0.25973475" z3="4.91736344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09756176" y3="-1.35359674" z3="6.05569307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33853021" y3="-0.43250516" z3="7.6335459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70355519" y3="-1.26433405" z3="8.26435392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.35646058" y3="0.47778523" z3="8.27467521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13324804" y3="-0.68043787" z3="7.25002254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.74790422" y3="-0.73597767" z3="8.17179675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50748712" y3="0.1995941" z3="6.69030453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37764994" y3="-1.92747791" z3="6.39426186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.46556027" y3="-2.00748771" z3="6.18707761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12355544" y3="-1.784001" z3="5.41957942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12657869" y3="-3.2430302" z3="6.99955245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12379938" y3="-4.06694415" z3="6.30213966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23090642" y3="-3.20440127" z3="7.05872312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45794208" y3="-3.56222648" z3="8.37433837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12541364" y3="-2.83030809" z3="9.13158753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1350171" y3="-4.56049748" z3="8.72099914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56571465" y3="-3.55039929" z3="8.36181163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28772554" y3="-2.40318803" z3="6.7225109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28360219" y3="-0.28564948" z3="6.47557018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08597444" y3="0.53376852" z3="5.77829692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.03558316" y3="1.73424029" z3="9.64448518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.35019722" y3="1.7881699" z3="10.51251967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.06217487" y3="1.9136413" z3="10.01363382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77797506" y3="2.56175395" z3="8.95819348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92268211" y3="0.38713292" z3="8.93344685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25431042" y3="-0.42146085" z3="9.61399418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60291904" y3="0.37609749" z3="8.06275114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51255618" y3="0.06648185" z3="8.42973412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.48868928" y3="-0.9668643" z3="8.03255172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78505341" y3="0.09549407" z3="9.26275165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06479789" y3="1.03735529" z3="7.3402247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.82512382" y3="1.39167264" z3="6.43888889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.18740258" y3="1.67585475" z3="7.6067559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1755,1.4198,3.2041;-4.0464,1.3921,2.5216;-2.5499,2.2847,2.9154;-3.5643,1.6012,4.2222;-2.3809,.1162,3.1237;-1.5153,.1681,3.8062;-1.9614,.0049,2.1042;-3.2065,-1.1365,3.4425;-2.5481,-2.0238,3.3716;-3.9643,-1.2527,2.6406;-3.944,-1.1699,4.7906;-4.6319,-2.0322,4.7809;-4.5613,-.2597,4.9174;-3.0976,-1.3536,6.0557;-1.3385,-.4325,7.6335;-1.7036,-1.2643,8.2644;-1.3565,.4778,8.2747;.1332,-.6804,7.25;.7479,-.736,8.1718;.5075,.1996,6.6903;.3776,-1.9275,6.3943;1.4656,-2.0075,6.1871;-.1236,-1.784,5.4196;-.1266,-3.243,6.9996;.1238,-4.0669,6.3021;-1.2309,-3.2044,7.0587;.4579,-3.5622,8.3743;.1254,-2.8303,9.1316;.135,-4.5605,8.721;1.5657,-3.5504,8.3618;-3.2877,-2.4032,6.7225;-2.2836,-.2856,6.4756;-2.086,.5338,5.7783;-6.0356,1.7342,9.6445;-5.3502,1.7882,10.5125;-7.0622,1.9136,10.0136;-5.778,2.5618,8.9582;-5.9227,.3871,8.9334;-6.2543,-.4215,9.614;-6.6029,.3761,8.0628;-4.5126,.0665,8.4297;-4.4887,-.9669,8.0326;-3.7851,.0955,9.2628;-4.0648,1.0374,7.3402;-4.8251,1.3917,6.4389;-3.1874,1.6759,7.6068;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726117813999</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">0.003031158130 0.000467321601 0.034744320875 0.008492846610</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">-0.012025590 -0.000545470 0.000204077 0.000456018 0.000710545 0.000803053 0.001178847 0.001941609 0.002778052 0.003646703 0.004234976 0.004755721 0.005472076 0.006021711 0.006692953 0.007255941 0.008100298 0.008960641 0.009585384 0.009952921 0.010889156 0.013664840 0.014949311 0.017460553 0.020124552 0.023405859 0.024564052 0.028877073 0.029376377 0.032486685 0.033952378 0.038342760 0.040719901 0.042787980 0.043456835 0.045382156 0.048027984 0.049831864 0.050125747 0.050989096 0.051548227 0.052791113 0.053711848 0.056602956 0.057560748 0.058370337 0.059741158 0.061270482 0.062097678 0.067230789 0.070402343 0.074299688 0.076990712 0.078155919 0.078639963 0.080783178 0.082875235 0.087295110 0.089398103 0.092785285 0.097079056 0.101038474 0.103709772 0.106053732 0.108288944 0.111215577 0.114078278 0.115708286 0.118323850 0.119650395 0.130906687 0.139462682 0.143527037 0.148388754 0.151474533 0.163300695 0.164998846 0.170304112 0.172955896 0.177187612 0.178753969 0.183221096 0.195543716 0.211544857 0.214661425 0.221835953 0.226535203 0.241822315 0.258010166 0.264349690 0.321647740 0.328220723 0.354853558 0.401060417 0.416669470 0.453679849 0.500112261 0.530108764 0.552573834 0.596041426 0.647822967 0.662907722 0.687811734 0.743636144 0.746211844 0.752659667 0.755811424 0.758649825 0.765419425 0.784439315 0.788341748 0.798931916 0.801017319 0.804218209 0.816697578 0.820008381 0.825783062 0.846963706 0.851128887 0.857113199 0.866914222 0.891973321 0.894568292 0.897105336 0.903268770 0.916766844 0.920405325 0.923351625 0.958207038 0.980079031 1.297018565 1.486052900</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.19938377" y3="1.42748454" z3="3.20732834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.07391717" y3="1.39209864" z3="2.52967374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.58466518" y3="2.29952559" z3="2.9167716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58419888" y3="1.60280255" z3="4.22809409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39184819" y3="0.13238046" z3="3.11960604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52264853" y3="0.19180431" z3="3.79725775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.97682724" y3="0.0276279" z3="2.09733549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20302912" y3="-1.12973268" z3="3.43987605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53508903" y3="-2.0099295" z3="3.36750436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96049299" y3="-1.25400192" z3="2.63873826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93945108" y3="-1.17231424" z3="4.78849178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.62130602" y3="-2.03940991" z3="4.77644396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56323446" y3="-0.26692443" z3="4.91762485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09375682" y3="-1.35359778" z3="6.05438144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33331791" y3="-0.43354079" z3="7.63137811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69863915" y3="-1.26505611" z3="8.25866219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.35207381" y3="0.47432211" z3="8.27291552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13791395" y3="-0.68530083" z3="7.25094217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75219228" y3="-0.73923832" z3="8.17310647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51582877" y3="0.19120251" z3="6.68735092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.376882" y3="-1.93803436" z3="6.40048096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4635174" y3="-2.02094139" z3="6.19038889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12630766" y3="-1.79904515" z3="5.42650622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12748553" y3="-3.2499667" z3="7.01138301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12296216" y3="-4.07327952" z3="6.31613526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23008203" y3="-3.21319905" z3="7.07042297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45750041" y3="-3.56468641" z3="8.38730483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12763512" y3="-2.82859812" z3="9.14167901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.13141593" y3="-4.56038971" z3="8.73937347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5650888" y3="-3.55617497" z3="8.37353746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28800339" y3="-2.40054717" z3="6.72496658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27571571" y3="-0.28628855" z3="6.47161789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07726806" y3="0.53179376" z3="5.77313906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.03466056" y3="1.73297839" z3="9.63875219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.35630293" y3="1.78170741" z3="10.51014171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.06299024" y3="1.91394534" z3="10.00143379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.76794158" y3="2.55773242" z3="8.95623371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91759222" y3="0.38631113" z3="8.92473333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25637125" y3="-0.41966427" z3="9.60078287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.59093221" y3="0.37976517" z3="8.0514123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50545115" y3="0.06712782" z3="8.42629245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.47939313" y3="-0.96541538" z3="8.03015702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78103533" y3="0.09672536" z3="9.2598577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05718386" y3="1.03886512" z3="7.33705826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.81678298" y3="1.39446053" z3="6.43644714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.17952648" y3="1.67507244" z3="7.60416705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1994,1.4275,3.2073;-4.0739,1.3921,2.5297;-2.5847,2.2995,2.9168;-3.5842,1.6028,4.2281;-2.3918,.1324,3.1196;-1.5226,.1918,3.7973;-1.9768,.0276,2.0973;-3.203,-1.1297,3.4399;-2.5351,-2.0099,3.3675;-3.9605,-1.254,2.6387;-3.9395,-1.1723,4.7885;-4.6213,-2.0394,4.7764;-4.5632,-.2669,4.9176;-3.0938,-1.3536,6.0544;-1.3333,-.4335,7.6314;-1.6986,-1.2651,8.2587;-1.3521,.4743,8.2729;.1379,-.6853,7.2509;.7522,-.7392,8.1731;.5158,.1912,6.6874;.3769,-1.938,6.4005;1.4635,-2.0209,6.1904;-.1263,-1.799,5.4265;-.1275,-3.25,7.0114;.123,-4.0733,6.3161;-1.2301,-3.2132,7.0704;.4575,-3.5647,8.3873;.1276,-2.8286,9.1417;.1314,-4.5604,8.7394;1.5651,-3.5562,8.3735;-3.288,-2.4005,6.725;-2.2757,-.2863,6.4716;-2.0773,.5318,5.7731;-6.0347,1.733,9.6388;-5.3563,1.7817,10.5101;-7.063,1.9139,10.0014;-5.7679,2.5577,8.9562;-5.9176,.3863,8.9247;-6.2564,-.4197,9.6008;-6.5909,.3798,8.0514;-4.5055,.0671,8.4263;-4.4794,-.9654,8.0302;-3.781,.0967,9.2599;-4.0572,1.0389,7.3371;-4.8168,1.3945,6.4364;-3.1795,1.6751,7.6042;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726109899309</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">0.002683971015 0.000503861065 0.025435535290 0.008519441168</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">-0.012026759 -0.000621935 0.000182697 0.000470163 0.000713011 0.000816205 0.001201815 0.001941934 0.002832235 0.003645136 0.004242713 0.004759519 0.005474845 0.006043879 0.006698752 0.007250928 0.008100461 0.008962386 0.009604678 0.009974467 0.010890571 0.013721226 0.015013613 0.017468886 0.020132906 0.023592744 0.024563887 0.028884014 0.029423065 0.032486490 0.033953347 0.038391904 0.040782486 0.042859253 0.043462901 0.045380406 0.048028733 0.049834848 0.050131081 0.050988700 0.051563152 0.052790844 0.053710887 0.056613471 0.057580298 0.058374422 0.059795995 0.061270610 0.062101004 0.067266171 0.070409327 0.074302034 0.076998837 0.078160082 0.078642969 0.080784925 0.082898581 0.087295280 0.089399851 0.092785010 0.097084164 0.101039882 0.103711365 0.106068578 0.108296782 0.111216940 0.114079932 0.115708105 0.118329852 0.119699060 0.130912965 0.139462404 0.143579289 0.148410331 0.151478229 0.163300633 0.165005431 0.170323359 0.173102979 0.177224261 0.178765836 0.183250073 0.195603399 0.211554204 0.214694224 0.221895082 0.226611621 0.241851179 0.258181577 0.264388031 0.321647414 0.328220648 0.354853275 0.401097989 0.416677142 0.453685099 0.500185393 0.530139361 0.552929481 0.596092758 0.647878121 0.662979727 0.687817719 0.743673386 0.746212409 0.752862120 0.755830449 0.758652275 0.765426330 0.784451391 0.788365351 0.798938807 0.801032787 0.804264254 0.817364866 0.820008271 0.825784193 0.847105196 0.851177631 0.857112636 0.866930223 0.891986237 0.894568984 0.897105831 0.903271933 0.916784364 0.920428607 0.923351830 0.958238573 0.980200360 1.297236652 1.486060431</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.21598999" y3="1.43620746" z3="3.21604113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.09635769" y3="1.39702392" z3="2.5458505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.60803508" y3="2.31162936" z3="2.92074222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59311532" y3="1.60816501" z3="4.24054235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.40276602" y3="0.14540631" z3="3.11971637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53062923" y3="0.20688147" z3="3.7927644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9924565" y3="0.04586731" z3="2.09530559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.20557215" y3="-1.12171523" z3="3.43955546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53293584" y3="-1.99772789" z3="3.36211935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96477805" y3="-1.24764484" z3="2.64078283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93783061" y3="-1.1728685" z3="4.79004065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6163903" y3="-2.0423183" z3="4.77645473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56490643" y3="-0.2704411" z3="4.92474365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08944622" y3="-1.35490021" z3="6.05392232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32526661" y3="-0.43570178" z3="7.62776741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69549057" y3="-1.26153379" z3="8.264354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.3372972" y3="0.47923988" z3="8.26333894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14473427" y3="-0.6940256" z3="7.24530973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7595042" y3="-0.74451378" z3="8.16725525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52201304" y3="0.17967456" z3="6.6787747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.38271665" y3="-1.94917138" z3="6.40005819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4697141" y3="-2.03579583" z3="6.19198364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11939608" y3="-1.81228738" z3="5.42490831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12686309" y3="-3.25697907" z3="7.01851336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12048557" y3="-4.08897612" z3="6.32926646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23133324" y3="-3.21188754" z3="7.07658669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45493958" y3="-3.56641812" z3="8.39754906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12587113" y3="-2.82523748" z3="9.14734262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1266806" y3="-4.5593766" z3="8.75490211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56270454" y3="-3.56120708" z3="8.38522964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28476726" y3="-2.40011993" z3="6.726053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27005858" y3="-0.28935908" z3="6.46952397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0704277" y3="0.52757291" z3="5.76998966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.04207686" y3="1.73023821" z3="9.62437583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.37232914" y3="1.78496646" z3="10.50381567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.07435616" y3="1.90853178" z3="9.97599825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77295581" y3="2.55702325" z3="8.94250847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91442543" y3="0.38352266" z3="8.91567041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25049064" y3="-0.42606405" z3="9.59262157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58374249" y3="0.36947726" z3="8.03754301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49767125" y3="0.0708398" z3="8.42830502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.46120746" y3="-0.96514643" z3="8.03851487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.77834936" y3="0.11158111" z3="9.26772435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04773617" y3="1.03874983" z3="7.33672761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.80893853" y3="1.3950654" z3="6.43643544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16694343" y3="1.67420937" z3="7.60035949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.216,1.4362,3.216;-4.0964,1.397,2.5459;-2.608,2.3116,2.9207;-3.5931,1.6082,4.2405;-2.4028,.1454,3.1197;-1.5306,.2069,3.7928;-1.9925,.0459,2.0953;-3.2056,-1.1217,3.4396;-2.5329,-1.9977,3.3621;-3.9648,-1.2476,2.6408;-3.9378,-1.1729,4.79;-4.6164,-2.0423,4.7765;-4.5649,-.2704,4.9247;-3.0894,-1.3549,6.0539;-1.3253,-.4357,7.6278;-1.6955,-1.2615,8.2644;-1.3373,.4792,8.2633;.1447,-.694,7.2453;.7595,-.7445,8.1673;.522,.1797,6.6788;.3827,-1.9492,6.4001;1.4697,-2.0358,6.192;-.1194,-1.8123,5.4249;-.1269,-3.257,7.0185;.1205,-4.089,6.3293;-1.2313,-3.2119,7.0766;.4549,-3.5664,8.3975;.1259,-2.8252,9.1473;.1267,-4.5594,8.7549;1.5627,-3.5612,8.3852;-3.2848,-2.4001,6.7261;-2.2701,-.2894,6.4695;-2.0704,.5276,5.77;-6.0421,1.7302,9.6244;-5.3723,1.785,10.5038;-7.0744,1.9085,9.976;-5.773,2.557,8.9425;-5.9144,.3835,8.9157;-6.2505,-.4261,9.5926;-6.5837,.3695,8.0375;-4.4977,.0708,8.4283;-4.4612,-.9651,8.0385;-3.7783,.1116,9.2677;-4.0477,1.0387,7.3367;-4.8089,1.3951,6.4364;-3.1669,1.6742,7.6004;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726103939892</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">0.002553259036 0.000528372914 0.029636367671 0.008505585246</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">-0.012037442 -0.000654385 0.000139634 0.000444710 0.000707314 0.000805047 0.001200719 0.001944726 0.002826485 0.003645458 0.004261114 0.004766902 0.005494532 0.006051709 0.006698277 0.007250748 0.008101589 0.008958903 0.009628501 0.010003281 0.010903079 0.013749618 0.015045345 0.017479507 0.020141536 0.023931900 0.024564135 0.028886836 0.029498958 0.032486365 0.033953573 0.038443596 0.040814553 0.042978202 0.043487985 0.045383802 0.048028690 0.049837543 0.050145807 0.050988786 0.051562182 0.052792392 0.053710782 0.056670769 0.057617468 0.058380078 0.059898943 0.061270899 0.062108007 0.067257678 0.070403794 0.074300860 0.076995571 0.078177643 0.078652343 0.080785787 0.082941264 0.087295206 0.089401069 0.092788139 0.097088324 0.101043190 0.103711212 0.106082470 0.108316535 0.111220937 0.114088863 0.115709465 0.118333248 0.119750374 0.130918242 0.139468259 0.143596221 0.148472258 0.151482683 0.163300115 0.165009125 0.170362043 0.173204528 0.177265250 0.178783345 0.183291835 0.195607535 0.211567005 0.214716389 0.221891864 0.226663391 0.241854418 0.258212967 0.264391516 0.321650486 0.328223192 0.354853287 0.401402094 0.416680018 0.453685951 0.500292157 0.530144064 0.553417774 0.596165078 0.647906263 0.662976598 0.687861516 0.743808460 0.746212268 0.752991478 0.755853722 0.758654730 0.765426150 0.784483600 0.788389314 0.798962808 0.801051500 0.804304384 0.817936490 0.820008157 0.825784141 0.847180025 0.851214986 0.857120320 0.866929865 0.892004040 0.894665878 0.897114468 0.903271538 0.916820214 0.920445546 0.923413437 0.958250063 0.980285867 1.297420674 1.486059472</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.22649733" y3="1.44267651" z3="3.22519898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.10870244" y3="1.40568139" z3="2.55856747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.62081953" y3="2.31927112" z3="2.9313442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59941877" y3="1.61081451" z3="4.2513623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.41253555" y3="0.15315438" z3="3.12019659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53585227" y3="0.2139174" z3="3.78782323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.00866777" y3="0.05704284" z3="2.09267649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21162116" y3="-1.11610704" z3="3.4412634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5378235" y3="-1.99063259" z3="3.35846898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97453008" y3="-1.24167405" z3="2.64565303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93801119" y3="-1.17200405" z3="4.79473155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.61416218" y3="-2.04348066" z3="4.78226926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56731405" y3="-0.27164683" z3="4.93237329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08634361" y3="-1.35284997" z3="6.05681394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31750193" y3="-0.43507047" z3="7.62557502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68497693" y3="-1.26117029" z3="8.25796997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.329576" y3="0.47552775" z3="8.26249288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15087234" y3="-0.69736719" z3="7.24192954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76810853" y3="-0.74642249" z3="8.16227471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.53144924" y3="0.17221439" z3="6.66853939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.38077319" y3="-1.9589727" z3="6.40170669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.46696649" y3="-2.05041793" z3="6.1902227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12339883" y3="-1.82497653" z3="5.42738742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12971186" y3="-3.26287402" z3="7.02513478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11555775" y3="-4.09381433" z3="6.33708013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23190854" y3="-3.22004319" z3="7.08529674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45605483" y3="-3.56772419" z3="8.4026445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13031138" y3="-2.82385752" z3="9.15099368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.12659202" y3="-4.55894086" z3="8.76348723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56351476" y3="-3.56366202" z3="8.38752245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28447001" y3="-2.39555832" z3="6.73337853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2620898" y3="-0.2885154" z3="6.46755144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06270495" y3="0.52723203" z3="5.76682023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.05608235" y3="1.7276967" z3="9.60778554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.39649244" y3="1.78999075" z3="10.49357933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.09457491" y3="1.89961802" z3="9.94636188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.78390836" y3="2.55140282" z3="8.92473825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90946046" y3="0.37729186" z3="8.90572685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.24890727" y3="-0.42889324" z3="9.58141373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56851857" y3="0.35610675" z3="8.02108822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48473883" y3="0.07486345" z3="8.4326074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43687838" y3="-0.9619831" z3="8.04793695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.77257078" y3="0.12505848" z3="9.27672167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03503204" y3="1.04306476" z3="7.33972472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79562082" y3="1.40162637" z3="6.44116382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15274585" y3="1.67486291" z3="7.60228915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2265,1.4427,3.2252;-4.1087,1.4057,2.5586;-2.6208,2.3193,2.9313;-3.5994,1.6108,4.2514;-2.4125,.1532,3.1202;-1.5359,.2139,3.7878;-2.0087,.057,2.0927;-3.2116,-1.1161,3.4413;-2.5378,-1.9906,3.3585;-3.9745,-1.2417,2.6457;-3.938,-1.172,4.7947;-4.6142,-2.0435,4.7823;-4.5673,-.2716,4.9324;-3.0863,-1.3528,6.0568;-1.3175,-.4351,7.6256;-1.685,-1.2612,8.258;-1.3296,.4755,8.2625;.1509,-.6974,7.2419;.7681,-.7464,8.1623;.5314,.1722,6.6685;.3808,-1.959,6.4017;1.467,-2.0504,6.1902;-.1234,-1.825,5.4274;-.1297,-3.2629,7.0251;.1156,-4.0938,6.3371;-1.2319,-3.22,7.0853;.4561,-3.5677,8.4026;.1303,-2.8239,9.151;.1266,-4.5589,8.7635;1.5635,-3.5637,8.3875;-3.2845,-2.3956,6.7334;-2.2621,-.2885,6.4676;-2.0627,.5272,5.7668;-6.0561,1.7277,9.6078;-5.3965,1.79,10.4936;-7.0946,1.8996,9.9464;-5.7839,2.5514,8.9247;-5.9095,.3773,8.9057;-6.2489,-.4289,9.5814;-6.5685,.3561,8.0211;-4.4847,.0749,8.4326;-4.4369,-.962,8.0479;-3.7726,.1251,9.2767;-4.035,1.0431,7.3397;-4.7956,1.4016,6.4412;-3.1527,1.6749,7.6023;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726105668881</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">0.002571508924 0.000510634995 0.031206593531 0.008516828988</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">-0.012029134 -0.000766476 0.000134818 0.000437667 0.000709233 0.000809605 0.001202853 0.001945298 0.002826940 0.003650079 0.004318928 0.004765811 0.005486550 0.006064679 0.006683560 0.007263446 0.008101181 0.008956683 0.009653429 0.009995502 0.010941279 0.013781825 0.015061278 0.017485657 0.020155879 0.024214973 0.024568618 0.028917840 0.029582473 0.032486154 0.033953574 0.038506002 0.040916427 0.043100193 0.043534368 0.045380827 0.048028923 0.049839299 0.050158912 0.050988863 0.051563341 0.052795335 0.053710973 0.056689893 0.057620442 0.058380744 0.059969796 0.061271682 0.062106315 0.067255634 0.070399385 0.074297601 0.076993953 0.078177600 0.078656428 0.080835801 0.082950933 0.087296239 0.089399866 0.092787886 0.097092228 0.101050461 0.103712471 0.106093357 0.108354331 0.111226157 0.114103068 0.115709652 0.118332526 0.119759199 0.130920702 0.139470509 0.143627734 0.148488520 0.151485407 0.163300657 0.165009452 0.170400996 0.173299531 0.177281199 0.178786696 0.183335632 0.195609991 0.211603993 0.214724904 0.221886405 0.226694575 0.241852103 0.258212620 0.264388809 0.321649549 0.328222985 0.354857570 0.401634322 0.416767092 0.453712072 0.500331540 0.530236702 0.554080528 0.596213321 0.647953168 0.662980521 0.687922357 0.743920696 0.746214305 0.753123473 0.755860341 0.758662728 0.765426741 0.784519839 0.788401178 0.798986550 0.801064004 0.804405184 0.818372680 0.820009362 0.825784134 0.847212807 0.851235752 0.857168364 0.866936952 0.892003843 0.894667024 0.897114873 0.903271733 0.916848516 0.920486668 0.923433656 0.958250370 0.980332982 1.297784872 1.486072580</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.22401381" y3="1.44609476" z3="3.2327251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.11220358" y3="1.41116772" z3="2.57196185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.61678112" y3="2.32089812" z3="2.93317177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58958971" y3="1.61599865" z3="4.26197272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.41566795" y3="0.15345729" z3="3.12350316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53651265" y3="0.21004778" z3="3.78798464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.01610684" y3="0.05647588" z3="2.09462338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21871268" y3="-1.11282339" z3="3.44634142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54875821" y3="-1.99005313" z3="3.36127956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98438289" y3="-1.23503767" z3="2.65296308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94115097" y3="-1.1662407" z3="4.8017772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6200509" y3="-2.03536397" z3="4.79134868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56709913" y3="-0.26394923" z3="4.94163058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0861494" y3="-1.3496125" z3="6.06094136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31344852" y3="0.48300781" z3="8.25542661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.38008919" y3="-1.96540788" z3="6.39419917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.46397997" y3="-2.05770604" z3="6.17595668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13020754" y3="-3.26642674" z3="7.02522038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10884321" y3="-4.10412246" z3="6.3401007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23391431" y3="-3.21684139" z3="7.09038226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45969947" y3="-3.56741377" z3="8.40237682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.13150364" y3="-4.55725234" z3="8.76851246">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.56729101" y3="-3.56419105" z3="8.38278554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28517621" y3="-2.39119048" z3="6.73861413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.25799843" y3="-0.28813097" z3="6.46911061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0595061" y3="0.52793004" z3="5.76844262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.07369442" y3="1.72287791" z3="9.58947117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.42603071" y3="1.79627206" z3="10.48412199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.11610618" y3="1.89009621" z3="9.91515529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79965053" y3="2.5443861" z3="8.90466269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90944435" y3="0.37124855" z3="8.89741897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.24426582" y3="-0.43709987" z3="9.57637641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56123582" y3="0.33812636" z3="8.00747227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47853335" y3="0.07909177" z3="8.43951657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.41620588" y3="-0.9602002" z3="8.05969964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.77537674" y3="0.14054563" z3="9.29159823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02515358" y3="1.04608749" z3="7.34835622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78623803" y3="1.40929456" z3="6.45085706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13942405" y3="1.67347517" z3="7.61005269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.224,1.4461,3.2327;-4.1122,1.4112,2.572;-2.6168,2.3209,2.9332;-3.5896,1.616,4.262;-2.4157,.1535,3.1235;-1.5365,.21,3.788;-2.0161,.0565,2.0946;-3.2187,-1.1128,3.4463;-2.5488,-1.9901,3.3613;-3.9844,-1.235,2.653;-3.9412,-1.1662,4.8018;-4.6201,-2.0354,4.7913;-4.5671,-.2639,4.9416;-3.0861,-1.3496,6.0609;-1.3097,-.4353,7.6241;-1.6819,-1.2562,8.2665;-1.3134,.483,8.2554;.1566,-.704,7.2341;.7779,-.7528,8.1518;.5345,.1645,6.6605;.3801,-1.9654,6.3942;1.464,-2.0577,6.176;-.1312,-1.833,5.4236;-.1302,-3.2664,7.0252;.1088,-4.1041,6.3401;-1.2339,-3.2168,7.0904;.4597,-3.5674,8.4024;.1372,-2.8203,9.1493;.1315,-4.5573,8.7685;1.5673,-3.5642,8.3828;-3.2852,-2.3912,6.7386;-2.258,-.2881,6.4691;-2.0595,.5279,5.7684;-6.0737,1.7229,9.5895;-5.426,1.7963,10.4841;-7.1161,1.8901,9.9152;-5.7997,2.5444,8.9047;-5.9094,.3712,8.8974;-6.2443,-.4371,9.5764;-6.5612,.3381,8.0075;-4.4785,.0791,8.4395;-4.4162,-.9602,8.0597;-3.7754,.1405,9.2916;-4.0252,1.0461,7.3484;-4.7862,1.4093,6.4509;-3.1394,1.6735,7.6101;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726109676502</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">0.002414312689 0.000542373745 0.024396541762 0.008510212945</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">-0.012056542 -0.000818359 0.000138174 0.000435173 0.000706811 0.000815873 0.001206708 0.001945962 0.002891672 0.003665647 0.004345714 0.004777681 0.005495430 0.006084057 0.006681057 0.007289364 0.008098932 0.008954962 0.009668380 0.009995250 0.010972121 0.013812367 0.015069005 0.017486234 0.020165908 0.024498320 0.024613915 0.028927801 0.029689683 0.032487417 0.033953561 0.038572382 0.040941101 0.043191370 0.043626375 0.045377946 0.048029072 0.049839187 0.050163604 0.050992242 0.051569669 0.052793951 0.053713055 0.056699350 0.057637977 0.058382316 0.060029138 0.061305871 0.062106250 0.067259951 0.070394635 0.074296683 0.076993966 0.078176477 0.078656512 0.080887349 0.082953939 0.087296481 0.089398477 0.092820214 0.097097726 0.101061036 0.103719075 0.106101914 0.108375424 0.111228625 0.114113377 0.115711519 0.118332898 0.119758213 0.130922288 0.139480565 0.143657010 0.148525022 0.151496821 0.163300576 0.165009107 0.170425678 0.173350219 0.177284250 0.178803209 0.183408112 0.195611705 0.211610712 0.214730450 0.221952631 0.226742528 0.241850155 0.258211357 0.264385955 0.321649751 0.328224538 0.354866396 0.402064764 0.416850718 0.453725390 0.500350009 0.530339505 0.554689142 0.596286081 0.647976709 0.663014143 0.688089351 0.744111683 0.746222162 0.753134507 0.755860740 0.758665664 0.765435907 0.784578043 0.788416498 0.799027370 0.801070064 0.804652461 0.818771896 0.820009588 0.825786414 0.847211536 0.851239679 0.857229862 0.866942210 0.892012247 0.894801002 0.897114984 0.903301386 0.916879399 0.920489360 0.923488293 0.958260769 0.980337947 1.297935513 1.486079563</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.2112134" y3="1.44640102" z3="3.23806134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.09408142" y3="1.42194775" z3="2.57270467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.59511343" y3="2.31583302" z3="2.94563819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58051175" y3="1.61716232" z3="4.26463829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.41377396" y3="0.14689666" z3="3.12905999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.53443539" y3="0.19617771" z3="3.79379006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.01466628" y3="0.04663979" z3="2.10037617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2272847" y3="-1.11258241" z3="3.45186595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56496334" y3="-1.99548235" z3="3.36467348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9956655" y3="-1.2275017" z3="2.66006332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94702778" y3="-1.16054083" z3="4.80908836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.63067302" y3="-2.02620999" z3="4.80150948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56746016" y3="-0.25446608" z3="4.94966157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.08901607" y3="-1.34601301" z3="6.06575496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.30681462" y3="-0.43395901" z3="7.62339639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67150775" y3="-1.2579161" z3="8.25951392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.30932226" y3="0.47686431" z3="8.25961507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15650039" y3="-0.7017736" z3="7.22588392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.78271678" y3="-0.74951312" z3="8.14021591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.53352962" y3="0.16468407" z3="6.64557459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37463474" y3="-1.96675224" z3="6.38788303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45887976" y3="-2.06311136" z3="6.16598749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13874669" y3="-1.83452687" z3="5.41779062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1331087" y3="-3.26672185" z3="7.02259582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10505436" y3="-4.10204558" z3="6.33720727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23497333" y3="-3.2206239" z3="7.09128536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46390579" y3="-3.56559478" z3="8.39697016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14385967" y3="-2.81887539" z3="9.14464422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.13874282" y3="-4.55544488" z3="8.76500248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57136735" y3="-3.56101228" z3="8.37254248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28596669" y3="-2.38808412" z3="6.74296883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26069471" y3="-0.28410996" z3="6.47337059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06233963" y3="0.53072838" z3="5.77139384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09060477" y3="1.72195441" z3="9.57510714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44616452" y3="1.81048281" z3="10.47011451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13754586" y3="1.87943489" z3="9.89416662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82404708" y3="2.54056303" z3="8.88281929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90797633" y3="0.36396584" z3="8.89615048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2430131" y3="-0.4387206" z3="9.57793369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.552854" y3="0.31806474" z3="8.00185092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.4709805" y3="0.0806575" z3="8.45045319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.40120873" y3="-0.9594663" z3="8.07646879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.77392958" y3="0.14972124" z3="9.30675783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01688258" y3="1.04664996" z3="7.35647356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77796863" y3="1.41238941" z3="6.46029304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13062386" y3="1.6742857" z3="7.61857136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2112,1.4464,3.2381;-4.0941,1.4219,2.5727;-2.5951,2.3158,2.9456;-3.5805,1.6172,4.2646;-2.4138,.1469,3.1291;-1.5344,.1962,3.7938;-2.0147,.0466,2.1004;-3.2273,-1.1126,3.4519;-2.565,-1.9955,3.3647;-3.9957,-1.2275,2.6601;-3.947,-1.1605,4.8091;-4.6307,-2.0262,4.8015;-4.5675,-.2545,4.9497;-3.089,-1.346,6.0658;-1.3068,-.434,7.6234;-1.6715,-1.2579,8.2595;-1.3093,.4769,8.2596;.1565,-.7018,7.2259;.7827,-.7495,8.1402;.5335,.1647,6.6456;.3746,-1.9668,6.3879;1.4589,-2.0631,6.166;-.1387,-1.8345,5.4178;-.1331,-3.2667,7.0226;.1051,-4.102,6.3372;-1.235,-3.2206,7.0913;.4639,-3.5656,8.397;.1439,-2.8189,9.1446;.1387,-4.5554,8.765;1.5714,-3.561,8.3725;-3.286,-2.3881,6.743;-2.2607,-.2841,6.4734;-2.0623,.5307,5.7714;-6.0906,1.722,9.5751;-5.4462,1.8105,10.4701;-7.1375,1.8794,9.8942;-5.824,2.5406,8.8828;-5.908,.364,8.8962;-6.243,-.4387,9.5779;-6.5529,.3181,8.0019;-4.471,.0807,8.4505;-4.4012,-.9595,8.0765;-3.7739,.1497,9.3068;-4.0169,1.0466,7.3565;-4.778,1.4124,6.4603;-3.1306,1.6743,7.6186;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726114890475</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">0.002601323337 0.000532588375 0.030616389169 0.008508186102</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">-0.011976205 -0.000773404 0.000159972 0.000426002 0.000697875 0.000822914 0.001212800 0.001950033 0.002942247 0.003677088 0.004406144 0.004814586 0.005488282 0.006095013 0.006664167 0.007312519 0.008098819 0.008955259 0.009678343 0.010013898 0.011007017 0.013859952 0.015075015 0.017485794 0.020179050 0.024540256 0.024810730 0.028964431 0.029797506 0.032492198 0.033953863 0.038614072 0.040983419 0.043247765 0.043753211 0.045376130 0.048028988 0.049839162 0.050166804 0.051007469 0.051574747 0.052794952 0.053716614 0.056697655 0.057638435 0.058383596 0.060046332 0.061368724 0.062117070 0.067257005 0.070388061 0.074297404 0.076997386 0.078190504 0.078657303 0.080992375 0.082953764 0.087300161 0.089400308 0.092828338 0.097101974 0.101067995 0.103755476 0.106105078 0.108405226 0.111230655 0.114124322 0.115716326 0.118333686 0.119766429 0.130922467 0.139483527 0.143670976 0.148522133 0.151501856 0.163300539 0.165013124 0.170437907 0.173383962 0.177284908 0.178813881 0.183498533 0.195614815 0.211629264 0.214736165 0.222019609 0.226833127 0.241845968 0.258268465 0.264379889 0.321649630 0.328230089 0.354905130 0.402343310 0.417114995 0.453764981 0.500353084 0.530630153 0.555429618 0.596337248 0.648016507 0.663020132 0.688339096 0.744309203 0.746238878 0.753147365 0.755866155 0.758673152 0.765444344 0.784675591 0.788421849 0.799096441 0.801078023 0.804748369 0.819226890 0.820009737 0.825790420 0.847255094 0.851240066 0.857353336 0.866956425 0.892012725 0.894798618 0.897124379 0.903311993 0.916890856 0.920489908 0.923550797 0.958259770 0.980338104 1.298073355 1.486080333</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.19050545" y3="1.4427359" z3="3.23959932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.07588476" y3="1.4258362" z3="2.57418547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.56449704" y3="2.30585139" z3="2.94452788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55834858" y3="1.61884977" z3="4.26711452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.406763" y3="0.13456576" z3="3.13341073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52730667" y3="0.17535158" z3="3.79903951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.0079805" y3="0.02834891" z3="2.10494842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23437544" y3="-1.1154885" z3="3.45817838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58214202" y3="-2.00596442" z3="3.37167259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00502202" y3="-1.22292164" z3="2.6673164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95268247" y3="-1.15343052" z3="4.81647527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6428921" y3="-2.01394672" z3="4.81267615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56577086" y3="-0.24207188" z3="4.95487211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09254932" y3="-1.34189831" z3="6.07117174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.30544524" y3="-0.43221673" z3="7.62529836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67275051" y3="-1.25402202" z3="8.26911191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.30235966" y3="0.48426856" z3="8.25865096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15643038" y3="-0.70227036" z3="7.22017454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.78790676" y3="-0.75093502" z3="8.13087956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52861217" y3="0.16559841" z3="6.64147093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36917089" y3="-1.96449445" z3="6.37839543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44996996" y3="-2.05637703" z3="6.14708345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15389893" y3="-1.83275959" z3="5.41397678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13342423" y3="-3.26482395" z3="7.01584687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09898975" y3="-4.10245798" z3="6.32896753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23597945" y3="-3.21683155" z3="7.09220839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4714447" y3="-3.56316184" z3="8.38687369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15451646" y3="-2.81622346" z3="9.13653444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14949455" y3="-4.55366556" z3="8.75706154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57861733" y3="-3.55632381" z3="8.35603453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28766906" y3="-2.38527376" z3="6.74678898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.26296166" y3="-0.28029101" z3="6.47860149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.06585942" y3="0.53543708" z3="5.77722162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10406047" y3="1.71847885" z3="9.56572156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46436325" y3="1.81596534" z3="10.46348721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15141029" y3="1.87237706" z3="9.88191729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83841366" y3="2.53275565" z3="8.87006653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91231566" y3="0.36014273" z3="8.89460138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.24264964" y3="-0.44375932" z3="9.58099891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55378774" y3="0.30561846" z3="7.99876716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47242098" y3="0.081879" z3="8.45609895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.39630542" y3="-0.95831143" z3="8.08257538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7812513" y3="0.1539351" z3="9.31676717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01341531" y3="1.04894863" z3="7.3662038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77342153" y3="1.42024333" z3="6.47066625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.12823813" y3="1.67318935" z3="7.63364718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1905,1.4427,3.2396;-4.0759,1.4258,2.5742;-2.5645,2.3059,2.9445;-3.5583,1.6188,4.2671;-2.4068,.1346,3.1334;-1.5273,.1754,3.799;-2.008,.0283,2.1049;-3.2344,-1.1155,3.4582;-2.5821,-2.006,3.3717;-4.005,-1.2229,2.6673;-3.9527,-1.1534,4.8165;-4.6429,-2.0139,4.8127;-4.5658,-.2421,4.9549;-3.0925,-1.3419,6.0712;-1.3054,-.4322,7.6253;-1.6728,-1.254,8.2691;-1.3024,.4843,8.2587;.1564,-.7023,7.2202;.7879,-.7509,8.1309;.5286,.1656,6.6415;.3692,-1.9645,6.3784;1.45,-2.0564,6.1471;-.1539,-1.8328,5.414;-.1334,-3.2648,7.0158;.099,-4.1025,6.329;-1.236,-3.2168,7.0922;.4714,-3.5632,8.3869;.1545,-2.8162,9.1365;.1495,-4.5537,8.7571;1.5786,-3.5563,8.356;-3.2877,-2.3853,6.7468;-2.263,-.2803,6.4786;-2.0659,.5354,5.7772;-6.1041,1.7185,9.5657;-5.4644,1.816,10.4635;-7.1514,1.8724,9.8819;-5.8384,2.5328,8.8701;-5.9123,.3601,8.8946;-6.2426,-.4438,9.581;-6.5538,.3056,7.9988;-4.4724,.0819,8.4561;-4.3963,-.9583,8.0826;-3.7813,.1539,9.3168;-4.0134,1.0489,7.3662;-4.7734,1.4202,6.4707;-3.1282,1.6732,7.6336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726122709075</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">0.001906725459 0.000512222442 0.030480358523 0.008510809141</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">-0.011951844 -0.000602867 0.000171507 0.000422685 0.000695154 0.000822194 0.001214031 0.001952766 0.003009752 0.003689775 0.004453087 0.004854069 0.005488888 0.006102916 0.006657273 0.007343445 0.008096438 0.008959655 0.009681291 0.010045751 0.011018705 0.013909121 0.015075487 0.017486649 0.020187268 0.024547790 0.024968828 0.028971758 0.029896535 0.032504099 0.033954261 0.038638110 0.040980295 0.043272506 0.043867839 0.045373369 0.048028865 0.049839205 0.050167362 0.051025003 0.051578593 0.052799300 0.053728382 0.056701346 0.057641292 0.058384579 0.060062942 0.061440736 0.062139867 0.067256147 0.070398254 0.074302223 0.077010087 0.078215330 0.078658844 0.081065282 0.082965536 0.087301527 0.089402142 0.092841921 0.097105203 0.101070793 0.103789796 0.106107075 0.108422039 0.111231948 0.114132647 0.115726032 0.118334576 0.119786654 0.130922970 0.139488473 0.143669144 0.148536273 0.151506785 0.163300864 0.165014208 0.170446577 0.173392790 0.177284865 0.178836352 0.183570295 0.195634707 0.211632079 0.214748435 0.222201738 0.226927027 0.241847103 0.258395569 0.264381148 0.321650472 0.328239608 0.354939764 0.402619296 0.417266758 0.453795632 0.500372592 0.530919747 0.555882808 0.596389582 0.648032238 0.663107756 0.688565220 0.744521520 0.746269550 0.753182502 0.755885886 0.758673745 0.765454448 0.784768049 0.788432769 0.799139568 0.801081930 0.804913803 0.819497264 0.820012220 0.825796455 0.847387759 0.851241407 0.857444478 0.866985323 0.892015400 0.894904623 0.897123898 0.903357548 0.916891960 0.920497558 0.923673825 0.958262078 0.980345292 1.298100071 1.486085396</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17026022" y3="1.43613888" z3="3.23651803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04746928" y3="1.42695237" z3="2.56251491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.53401668" y3="2.2928398" z3="2.94747938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54599349" y3="1.61673186" z3="4.25925827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39775237" y3="0.12058572" z3="3.13948311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52245843" y3="0.15560131" z3="3.81040183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.99377759" y3="0.00745115" z3="2.11418116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23844335" y3="-1.12055914" z3="3.4639952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59521629" y3="-2.01792661" z3="3.38028736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00887628" y3="-1.221494" z3="2.6722454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95807878" y3="-1.14795689" z3="4.82179891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65515533" y3="-2.00294973" z3="4.82062338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56305179" y3="-0.23089239" z3="4.9584043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09754311" y3="-1.33919989" z3="6.07528978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.30975182" y3="-0.43065454" z3="7.62912576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66966165" y3="-1.25708978" z3="8.26591696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.30674194" y3="0.47875705" z3="8.26847211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.15045276" y3="-0.69595314" z3="7.21735711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.78511042" y3="-0.7474412" z3="8.12561018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.52075032" y3="0.17376119" z3="6.63880834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36281791" y3="-1.95608143" z3="6.3716597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44476974" y3="-2.04884677" z3="6.13769521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16148576" y3="-1.8214026" z3="5.40786941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13494961" y3="-3.25968745" z3="7.00662948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09729409" y3="-4.09253231" z3="6.31576207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23662135" y3="-3.21528469" z3="7.08700533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47764829" y3="-3.56243875" z3="8.37321542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16374406" y3="-2.81982521" z3="9.12749547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1595837" y3="-4.554748" z3="8.74026323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58510203" y3="-3.55467488" z3="8.33668552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28723048" y3="-2.38570943" z3="6.74627332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27331332" y3="-0.27508826" z3="6.48752364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0749068" y3="0.53957778" z3="5.78518737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11249617" y3="1.72148979" z3="9.56266853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46954834" y3="1.82819408" z3="10.45682608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.16121447" y3="1.87027786" z3="9.88000401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85587685" y3="2.53470414" z3="8.86028125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91419891" y3="0.35848154" z3="8.89900937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2461408" y3="-0.44022785" z3="9.58731588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55373802" y3="0.29743478" z3="8.00176126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47315529" y3="0.08026122" z3="8.4649014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.3978812" y3="-0.96066028" z3="8.09398012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78380515" y3="0.15332572" z3="9.32765287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01148787" y3="1.04522587" z3="7.37275561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77139375" y3="1.41773932" z3="6.47681063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.12754959" y3="1.67425001" z3="7.64288458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1703,1.4361,3.2365;-4.0475,1.427,2.5625;-2.534,2.2928,2.9475;-3.546,1.6167,4.2593;-2.3978,.1206,3.1395;-1.5225,.1556,3.8104;-1.9938,.0075,2.1142;-3.2384,-1.1206,3.464;-2.5952,-2.0179,3.3803;-4.0089,-1.2215,2.6722;-3.9581,-1.148,4.8218;-4.6552,-2.0029,4.8206;-4.5631,-.2309,4.9584;-3.0975,-1.3392,6.0753;-1.3098,-.4307,7.6291;-1.6697,-1.2571,8.2659;-1.3067,.4788,8.2685;.1505,-.696,7.2174;.7851,-.7474,8.1256;.5208,.1738,6.6388;.3628,-1.9561,6.3717;1.4448,-2.0488,6.1377;-.1615,-1.8214,5.4079;-.1349,-3.2597,7.0066;.0973,-4.0925,6.3158;-1.2366,-3.2153,7.087;.4776,-3.5624,8.3732;.1637,-2.8198,9.1275;.1596,-4.5547,8.7403;1.5851,-3.5547,8.3367;-3.2872,-2.3857,6.7463;-2.2733,-.2751,6.4875;-2.0749,.5396,5.7852;-6.1125,1.7215,9.5627;-5.4695,1.8282,10.4568;-7.1612,1.8703,9.88;-5.8559,2.5347,8.8603;-5.9142,.3585,8.899;-6.2461,-.4402,9.5873;-6.5537,.2974,8.0018;-4.4732,.0803,8.4649;-4.3979,-.9607,8.094;-3.7838,.1533,9.3277;-4.0115,1.0452,7.3728;-4.7714,1.4177,6.4768;-3.1275,1.6743,7.6429;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726128823117</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">0.001668264267 0.000409256862 0.031153079912 0.008513605174</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">-0.011905910 -0.000419754 0.000200201 0.000429250 0.000695867 0.000822288 0.001214101 0.001953634 0.003064407 0.003687580 0.004469486 0.004866064 0.005489793 0.006103398 0.006657855 0.007367616 0.008098252 0.008959588 0.009682099 0.010070317 0.011022282 0.013940367 0.015075041 0.017487597 0.020195395 0.024548255 0.025033713 0.028981932 0.029950631 0.032522292 0.033954272 0.038640510 0.040980183 0.043283956 0.043933685 0.045372938 0.048029581 0.049839658 0.050168547 0.051043961 0.051578836 0.052801864 0.053728872 0.056703371 0.057642459 0.058385566 0.060064036 0.061487545 0.062152504 0.067256421 0.070399297 0.074319624 0.077018107 0.078236448 0.078659850 0.081103127 0.082991035 0.087310167 0.089404521 0.092843594 0.097107457 0.101071085 0.103830790 0.106106897 0.108433698 0.111233809 0.114145708 0.115729649 0.118336891 0.119834299 0.130923208 0.139493062 0.143669235 0.148533568 0.151505888 0.163301760 0.165015889 0.170448147 0.173391965 0.177288562 0.178859240 0.183607216 0.195662215 0.211634329 0.214753514 0.222304739 0.227039054 0.241855483 0.258478910 0.264400678 0.321652690 0.328249993 0.354948353 0.402701813 0.417387642 0.453816082 0.500404097 0.531200882 0.556053079 0.596428017 0.648036804 0.663123424 0.688672779 0.744700455 0.746277348 0.753238924 0.755917518 0.758673803 0.765463300 0.784827295 0.788447615 0.799180455 0.801086591 0.804916531 0.819720063 0.820019590 0.825801197 0.847679413 0.851256868 0.857545846 0.867069420 0.892015163 0.894903574 0.897132947 0.903385360 0.916892341 0.920550366 0.923740856 0.958264627 0.980378697 1.298111856 1.486088520</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14898505" y3="1.42652704" z3="3.2292403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02274905" y3="1.42228336" z3="2.54947347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.5028636" y3="2.27640164" z3="2.9408207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53003053" y3="1.6146431" z3="4.24941936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38719673" y3="0.10392407" z3="3.14231309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5146622" y3="0.1346403" z3="3.81768903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.97908575" y3="-0.01754411" z3="2.11913016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24030517" y3="-1.1282201" z3="3.46866321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60521126" y3="-2.0317158" z3="3.38923356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01020907" y3="-1.22461528" z3="2.67578839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96209769" y3="-1.1444133" z3="4.82556933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66505044" y3="-1.99463772" z3="4.82748061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56035862" y3="-0.22239151" z3="4.95788367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10210896" y3="-1.33710094" z3="6.07894307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31508198" y3="-0.42845685" z3="7.63395349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67455783" y3="-1.25708233" z3="8.27170357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31234192" y3="0.48134761" z3="8.27511423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14533024" y3="-0.68964559" z3="7.21899388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.78122969" y3="-0.74274834" z3="8.12634663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51225876" y3="0.18380162" z3="6.64425844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36018559" y3="-1.94487741" z3="6.3665992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44070041" y3="-2.03043692" z3="6.13069079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16622179" y3="-1.80731877" z3="5.40463134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13326245" y3="-3.25302972" z3="6.99491693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09864824" y3="-4.08253171" z3="6.29875908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23505244" y3="-3.21087586" z3="7.07808068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48115731" y3="-3.56212973" z3="8.35929118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16703311" y3="-2.82255944" z3="9.11738098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16376203" y3="-4.55669913" z3="8.72286794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58798887" y3="-3.5523369" z3="8.32153593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28801149" y3="-2.38632484" z3="6.74637294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28052641" y3="-0.27008013" z3="6.49436644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08144992" y3="0.54415729" z3="5.79162426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11216107" y3="1.72154253" z3="9.57018824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46800994" y3="1.82433033" z3="10.46344238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15866687" y3="1.87260686" z3="9.89201162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85335215" y3="2.53375212" z3="8.86995874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92001664" y3="0.36141476" z3="8.90332311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25097328" y3="-0.43968587" z3="9.59224771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56173538" y3="0.3037677" z3="8.00810125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48045738" y3="0.07897724" z3="8.46538574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.41140674" y3="-0.96074249" z3="8.09268669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79000572" y3="0.14624601" z3="9.32631577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01534875" y3="1.04440056" z3="7.37455539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77495415" y3="1.41820442" z3="6.47795278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13775464" y3="1.67568841" z3="7.65258296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.149,1.4265,3.2292;-4.0227,1.4223,2.5495;-2.5029,2.2764,2.9408;-3.53,1.6146,4.2494;-2.3872,.1039,3.1423;-1.5147,.1346,3.8177;-1.9791,-.0175,2.1191;-3.2403,-1.1282,3.4687;-2.6052,-2.0317,3.3892;-4.0102,-1.2246,2.6758;-3.9621,-1.1444,4.8256;-4.6651,-1.9946,4.8275;-4.5604,-.2224,4.9579;-3.1021,-1.3371,6.0789;-1.3151,-.4285,7.634;-1.6746,-1.2571,8.2717;-1.3123,.4813,8.2751;.1453,-.6896,7.219;.7812,-.7427,8.1263;.5123,.1838,6.6443;.3602,-1.9449,6.3666;1.4407,-2.0304,6.1307;-.1662,-1.8073,5.4046;-.1333,-3.253,6.9949;.0986,-4.0825,6.2988;-1.2351,-3.2109,7.0781;.4812,-3.5621,8.3593;.167,-2.8226,9.1174;.1638,-4.5567,8.7229;1.588,-3.5523,8.3215;-3.288,-2.3863,6.7464;-2.2805,-.2701,6.4944;-2.0814,.5442,5.7916;-6.1122,1.7215,9.5702;-5.468,1.8243,10.4634;-7.1587,1.8726,9.892;-5.8534,2.5338,8.87;-5.92,.3614,8.9033;-6.251,-.4397,9.5922;-6.5617,.3038,8.0081;-4.4805,.079,8.4654;-4.4114,-.9607,8.0927;-3.79,.1462,9.3263;-4.0153,1.0444,7.3746;-4.775,1.4182,6.478;-3.1378,1.6757,7.6526;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726135055703</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">0.001907043929 0.000374825641 0.028837974762 0.008510252274</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">-0.011904245 -0.000306226 0.000169715 0.000450012 0.000750692 0.000822576 0.001213938 0.001954603 0.003079931 0.003695069 0.004496472 0.004873115 0.005491616 0.006104311 0.006658523 0.007387263 0.008099096 0.008960246 0.009682563 0.010094507 0.011022356 0.013959255 0.015075030 0.017491468 0.020195181 0.024548851 0.025048651 0.028984493 0.029974485 0.032537812 0.033954545 0.038641467 0.040982698 0.043289690 0.043957739 0.045372899 0.048032862 0.049839803 0.050168842 0.051055842 0.051579048 0.052804607 0.053732494 0.056704879 0.057645723 0.058385604 0.060066925 0.061496655 0.062160770 0.067282632 0.070417174 0.074329279 0.077036262 0.078250029 0.078661001 0.081124806 0.083007993 0.087323033 0.089407081 0.092848449 0.097107231 0.101072977 0.103855875 0.106110941 0.108439071 0.111234546 0.114157949 0.115737302 0.118340818 0.119871871 0.130924529 0.139495595 0.143695052 0.148534796 0.151504543 0.163306517 0.165016005 0.170448824 0.173393657 0.177291195 0.178880636 0.183617037 0.195675171 0.211638725 0.214761411 0.222484934 0.227071694 0.241877231 0.258604581 0.264407633 0.321652781 0.328255379 0.354952955 0.402777733 0.417407859 0.453833524 0.500433797 0.531375832 0.556077464 0.596447142 0.648036687 0.663131756 0.688705090 0.744773934 0.746286125 0.753323764 0.755951014 0.758674791 0.765467730 0.784868548 0.788461381 0.799200049 0.801093038 0.804917491 0.819787225 0.820038962 0.825805679 0.848026382 0.851269817 0.857579613 0.867104724 0.892015687 0.894913457 0.897134083 0.903407934 0.916898994 0.920579135 0.923900660 0.958290464 0.980406738 1.298121068 1.486099597</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13730441" y3="1.41509678" z3="3.22255068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00840889" y3="1.41020978" z3="2.53943261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48778531" y3="2.2617072" z3="2.93248511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52126068" y3="1.60856882" z3="4.24050604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37966555" y3="0.08986735" z3="3.14475268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51057684" y3="0.12051155" z3="3.82426434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96742009" y3="-0.03747394" z3="2.12423779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23858154" y3="-1.13732076" z3="3.47306263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60747931" y3="-2.04387886" z3="3.39905885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00693408" y3="-1.23360772" z3="2.67867377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96285563" y3="-1.14438697" z3="4.82857229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66977366" y3="-1.99120606" z3="4.83257989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55647429" y3="-0.2190031" z3="4.95722546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10447158" y3="-1.33698279" z3="6.08281031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32135761" y3="-0.42808196" z3="7.64126633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6774214" y3="-1.26121072" z3="8.27303929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.3217344" y3="0.4775809" z3="8.28727564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14051446" y3="-0.68223087" z3="7.22681504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77445327" y3="-0.74262462" z3="8.13502299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50731345" y3="0.19681241" z3="6.66126422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36081831" y3="-1.92946415" z3="6.3648078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44349448" y3="-2.01303735" z3="6.13185963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16221821" y3="-1.78473669" z3="5.40191481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13161143" y3="-3.24426955" z3="6.98036015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10215783" y3="-4.0660202" z3="6.27652855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23345108" y3="-3.20467838" z3="7.06347939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48338817" y3="-3.56631645" z3="8.34135434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17009285" y3="-2.83494142" z3="9.10678764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16597718" y3="-4.56409155" z3="8.69402996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59094567" y3="-3.55787195" z3="8.30359265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28692509" y3="-2.38832208" z3="6.74709329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28826303" y3="-0.26780816" z3="6.5026397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08735488" y3="0.54564136" z3="5.79927153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11179821" y3="1.72882395" z3="9.57829413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46377102" y3="1.82820792" z3="10.46986187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15846226" y3="1.88214572" z3="9.90198091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85479183" y3="2.54350291" z3="8.87800588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92452319" y3="0.3676345" z3="8.90745105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26065582" y3="-0.43191283" z3="9.5930274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56696953" y3="0.31436971" z3="8.0109449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48696259" y3="0.07832991" z3="8.46758957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.42344536" y3="-0.96203253" z3="8.09402355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79467482" y3="0.14221977" z3="9.32864482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01877705" y3="1.04126366" z3="7.37597078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77663291" y3="1.41420577" z3="6.47737574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.14233088" y3="1.67726792" z3="7.65610224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1373,1.4151,3.2226;-4.0084,1.4102,2.5394;-2.4878,2.2617,2.9325;-3.5213,1.6086,4.2405;-2.3797,.0899,3.1448;-1.5106,.1205,3.8243;-1.9674,-.0375,2.1242;-3.2386,-1.1373,3.4731;-2.6075,-2.0439,3.3991;-4.0069,-1.2336,2.6787;-3.9629,-1.1444,4.8286;-4.6698,-1.9912,4.8326;-4.5565,-.219,4.9572;-3.1045,-1.337,6.0828;-1.3214,-.4281,7.6413;-1.6774,-1.2612,8.273;-1.3217,.4776,8.2873;.1405,-.6822,7.2268;.7745,-.7426,8.135;.5073,.1968,6.6613;.3608,-1.9295,6.3648;1.4435,-2.013,6.1319;-.1622,-1.7847,5.4019;-.1316,-3.2443,6.9804;.1022,-4.066,6.2765;-1.2335,-3.2047,7.0635;.4834,-3.5663,8.3414;.1701,-2.8349,9.1068;.166,-4.5641,8.694;1.5909,-3.5579,8.3036;-3.2869,-2.3883,6.7471;-2.2883,-.2678,6.5026;-2.0874,.5456,5.7993;-6.1118,1.7288,9.5783;-5.4638,1.8282,10.4699;-7.1585,1.8821,9.902;-5.8548,2.5435,8.878;-5.9245,.3676,8.9075;-6.2607,-.4319,9.593;-6.567,.3144,8.0109;-4.487,.0783,8.4676;-4.4234,-.962,8.094;-3.7947,.1422,9.3286;-4.0188,1.0413,7.376;-4.7766,1.4142,6.4774;-3.1423,1.6773,7.6561;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726140934528</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">0.001951124990 0.000349477746 0.020919834949 0.008524136247</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">-0.011935256 -0.000210960 0.000152592 0.000449877 0.000778000 0.000823451 0.001215873 0.001953141 0.003125616 0.003703774 0.004506236 0.004871417 0.005491818 0.006103983 0.006661291 0.007422825 0.008104523 0.008960200 0.009682655 0.010111129 0.011022343 0.013970785 0.015077608 0.017498692 0.020195288 0.024549469 0.025048406 0.028985529 0.029992367 0.032550844 0.033955420 0.038643818 0.040990292 0.043290953 0.043965383 0.045375923 0.048042015 0.049840090 0.050170438 0.051066553 0.051581009 0.052806388 0.053733761 0.056706430 0.057650520 0.058386344 0.060069628 0.061500189 0.062162313 0.067288524 0.070449922 0.074353331 0.077043457 0.078256871 0.078661812 0.081137675 0.083037329 0.087335881 0.089407953 0.092851776 0.097108194 0.101076336 0.103868526 0.106117092 0.108440211 0.111235617 0.114171831 0.115739867 0.118343177 0.119918578 0.130924616 0.139501646 0.143725267 0.148552281 0.151505303 0.163310473 0.165016894 0.170453041 0.173398702 0.177292995 0.178904579 0.183619136 0.195692651 0.211667093 0.214763950 0.222600686 0.227086771 0.241919407 0.258649325 0.264412485 0.321656002 0.328263415 0.354953272 0.402795948 0.417407749 0.453843168 0.500450014 0.531481307 0.556077914 0.596464213 0.648041439 0.663165746 0.688707181 0.744803611 0.746286470 0.753435785 0.755990551 0.758677378 0.765469989 0.784876644 0.788489993 0.799201441 0.801093578 0.804918651 0.819816662 0.820063348 0.825808337 0.848381161 0.851294898 0.857611548 0.867116495 0.892015573 0.894924260 0.897142275 0.903418721 0.916908426 0.920614212 0.924068154 0.958301380 0.980428424 1.298173212 1.486109195</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.12426751" y3="1.40464209" z3="3.21828702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.99207952" y3="1.4012446" z3="2.53159618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.46987537" y3="2.24726785" z3="2.92840928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51191818" y3="1.6036805" z3="4.23357613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37210418" y3="0.075675" z3="3.14805976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50519586" y3="0.10517441" z3="3.83051995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95687118" y3="-0.05730291" z3="2.12935922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23751862" y3="-1.14651354" z3="3.4777293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61033066" y3="-2.05619097" z3="3.4078027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00452271" y3="-1.2414888" z3="2.68203753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96424802" y3="-1.14610833" z3="4.831905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67378066" y3="-1.99074939" z3="4.83809058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55511362" y3="-0.21843058" z3="4.95643719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10671917" y3="-1.33768823" z3="6.08678723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32518793" y3="-0.4270037" z3="7.64594708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67955286" y3="-1.26355391" z3="8.27486291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33022776" y3="0.4765029" z3="8.29499413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13813066" y3="-0.67509913" z3="7.23277894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77022119" y3="-0.73844396" z3="8.14220341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50458683" y3="0.20810293" z3="6.67183659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36348584" y3="-1.9169861" z3="6.36279695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44611991" y3="-1.9944621" z3="6.13183235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15737152" y3="-1.76689017" z3="5.39954806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1271748" y3="-3.23758421" z3="6.96725239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10837244" y3="-4.05339968" z3="6.25657028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22895637" y3="-3.20084209" z3="7.05017111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4862233" y3="-3.5698307" z3="8.32670342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17165931" y3="-2.84314361" z3="9.09699115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1681774" y3="-4.57042583" z3="8.67311013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59302685" y3="-3.5598902" z3="8.28981295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28791752" y3="-2.38969866" z3="6.75036602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2906087" y3="-0.26724088" z3="6.50618054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0906353" y3="0.54641468" z3="5.8027517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10831678" y3="1.73251625" z3="9.5899186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46049547" y3="1.81929513" z3="10.48237099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15257424" y3="1.89281725" z3="9.91662179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84245549" y3="2.54903753" z3="8.89718958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93374838" y3="0.37610444" z3="8.90951898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27223548" y3="-0.42708131" z3="9.59231499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57896182" y3="0.33394806" z3="8.01552934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49868074" y3="0.07949431" z3="8.46382344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44411359" y3="-0.95899617" z3="8.0868026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80329116" y3="0.134545" z3="9.32146556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02811618" y3="1.04396263" z3="7.37394356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78449558" y3="1.41597616" z3="6.47320807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.1543096" y3="1.67909967" z3="7.65787354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1243,1.4046,3.2183;-3.9921,1.4012,2.5316;-2.4699,2.2473,2.9284;-3.5119,1.6037,4.2336;-2.3721,.0757,3.1481;-1.5052,.1052,3.8305;-1.9569,-.0573,2.1294;-3.2375,-1.1465,3.4777;-2.6103,-2.0562,3.4078;-4.0045,-1.2415,2.682;-3.9642,-1.1461,4.8319;-4.6738,-1.9907,4.8381;-4.5551,-.2184,4.9564;-3.1067,-1.3377,6.0868;-1.3252,-.427,7.6459;-1.6796,-1.2636,8.2749;-1.3302,.4765,8.295;.1381,-.6751,7.2328;.7702,-.7384,8.1422;.5046,.2081,6.6718;.3635,-1.917,6.3628;1.4461,-1.9945,6.1318;-.1574,-1.7669,5.3995;-.1272,-3.2376,6.9673;.1084,-4.0534,6.2566;-1.229,-3.2008,7.0502;.4862,-3.5698,8.3267;.1717,-2.8431,9.097;.1682,-4.5704,8.6731;1.593,-3.5599,8.2898;-3.2879,-2.3897,6.7504;-2.2906,-.2672,6.5062;-2.0906,.5464,5.8028;-6.1083,1.7325,9.5899;-5.4605,1.8193,10.4824;-7.1526,1.8928,9.9166;-5.8425,2.549,8.8972;-5.9337,.3761,8.9095;-6.2722,-.4271,9.5923;-6.579,.3339,8.0155;-4.4987,.0795,8.4638;-4.4441,-.959,8.0868;-3.8033,.1345,9.3215;-4.0281,1.044,7.3739;-4.7845,1.416,6.4732;-3.1543,1.6791,7.6579;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726142418560</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">0.002191590899 0.000340651490 0.028146647329 0.008494640787</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">-0.011905848 -0.000151938 0.000144996 0.000460768 0.000800990 0.000828205 0.001219321 0.001954386 0.003120639 0.003733824 0.004522682 0.004870575 0.005492662 0.006104214 0.006673208 0.007432303 0.008106940 0.008964613 0.009683980 0.010111682 0.011022719 0.013971417 0.015076732 0.017499001 0.020196144 0.024550564 0.025052187 0.028985563 0.029990256 0.032559030 0.033955934 0.038657867 0.040998855 0.043291088 0.043964714 0.045375201 0.048060690 0.049840050 0.050170729 0.051074877 0.051583999 0.052807925 0.053734125 0.056708581 0.057661641 0.058386295 0.060072801 0.061499826 0.062162353 0.067306375 0.070457940 0.074369878 0.077053296 0.078258923 0.078662647 0.081143856 0.083047669 0.087361363 0.089409132 0.092857058 0.097111204 0.101080378 0.103887473 0.106134766 0.108440296 0.111235935 0.114185074 0.115744121 0.118347702 0.119968570 0.130924837 0.139505640 0.143748777 0.148553615 0.151506016 0.163315406 0.165017458 0.170457798 0.173404351 0.177298019 0.178930301 0.183621019 0.195698674 0.211695661 0.214768269 0.222737394 0.227101021 0.241936089 0.258661766 0.264430063 0.321658991 0.328263798 0.354954003 0.402805539 0.417411437 0.453843796 0.500473616 0.531525926 0.556107769 0.596465512 0.648055025 0.663172495 0.688711537 0.744811612 0.746286687 0.753477858 0.756013700 0.758678745 0.765470621 0.784884688 0.788504425 0.799205060 0.801094599 0.804945905 0.819834369 0.820095047 0.825808689 0.848797487 0.851340198 0.857617145 0.867133869 0.892017128 0.894925586 0.897147123 0.903432929 0.916915294 0.920647106 0.924166273 0.958355093 0.980443115 1.298232913 1.486115503</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.11852985" y3="1.39463107" z3="3.21533426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.98750517" y3="1.39081377" z3="2.52958571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4624435" y3="2.23488602" z3="2.921977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50435177" y3="1.59786905" z3="4.23065291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36939807" y3="0.06403015" z3="3.14900952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50304061" y3="0.09359625" z3="3.83218404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95396094" y3="-0.07247758" z3="2.13089287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23755113" y3="-1.15539247" z3="3.48165551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61221898" y3="-2.06646247" z3="3.41524974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00429874" y3="-1.25155356" z3="2.68559961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9647384" y3="-1.149115" z3="4.83556766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67656487" y3="-1.99184091" z3="4.84356546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55350145" y3="-0.21980074" z3="4.95658562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10796641" y3="-1.34050532" z3="6.0914457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32790019" y3="-0.43174253" z3="7.65224277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68161942" y3="-1.27183842" z3="8.27704526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33783512" y3="0.47000023" z3="8.30456987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13794617" y3="-0.67099646" z3="7.24320002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76669553" y3="-0.74136134" z3="8.15443867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50260865" y3="0.21879433" z3="6.69376731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37050364" y3="-1.9027474" z3="6.36267338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45489197" y3="-1.97679297" z3="6.13608189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14670342" y3="-1.74466031" z3="5.39869092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12022924" y3="-3.22975221" z3="6.95300722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11775453" y3="-4.03830492" z3="6.23510971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22238359" y3="-3.19529368" z3="7.03466186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49137174" y3="-3.57470804" z3="8.3101152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17491457" y3="-2.85704678" z3="9.08717241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.17409284" y3="-4.57885634" z3="8.64496348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59879454" y3="-3.56440414" z3="8.27555652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29131101" y3="-2.39247773" z3="6.7553659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29014047" y3="-0.2725172" z3="6.5099641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09094327" y3="0.54253603" z3="5.80803859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10813897" y3="1.74134027" z3="9.59767024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.45824565" y3="1.81905078" z3="10.4901399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15198966" y3="1.90768414" z3="9.92414465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83838107" y3="2.56122126" z3="8.90813681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.94290025" y3="0.38606527" z3="8.90967617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28905881" y3="-0.41690857" z3="9.58646445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58814796" y3="0.35290692" z3="8.01393233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5103946" y3="0.08178578" z3="8.46182935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.46018801" y3="-0.95611622" z3="8.08002804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.81364792" y3="0.13059874" z3="9.31985762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03545418" y3="1.04726254" z3="7.37646989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78488105" y3="1.42156174" z3="6.47305368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15697925" y3="1.67749519" z3="7.66051441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1185,1.3946,3.2153;-3.9875,1.3908,2.5296;-2.4624,2.2349,2.922;-3.5044,1.5979,4.2307;-2.3694,.064,3.149;-1.503,.0936,3.8322;-1.954,-.0725,2.1309;-3.2376,-1.1554,3.4817;-2.6122,-2.0665,3.4152;-4.0043,-1.2516,2.6856;-3.9647,-1.1491,4.8356;-4.6766,-1.9918,4.8436;-4.5535,-.2198,4.9566;-3.108,-1.3405,6.0914;-1.3279,-.4317,7.6522;-1.6816,-1.2718,8.277;-1.3378,.47,8.3046;.1379,-.671,7.2432;.7667,-.7414,8.1544;.5026,.2188,6.6938;.3705,-1.9027,6.3627;1.4549,-1.9768,6.1361;-.1467,-1.7447,5.3987;-.1202,-3.2298,6.953;.1178,-4.0383,6.2351;-1.2224,-3.1953,7.0347;.4914,-3.5747,8.3101;.1749,-2.857,9.0872;.1741,-4.5789,8.645;1.5988,-3.5644,8.2756;-3.2913,-2.3925,6.7554;-2.2901,-.2725,6.51;-2.0909,.5425,5.808;-6.1081,1.7413,9.5977;-5.4582,1.8191,10.4901;-7.152,1.9077,9.9241;-5.8384,2.5612,8.9081;-5.9429,.3861,8.9097;-6.2891,-.4169,9.5865;-6.5881,.3529,8.0139;-4.5104,.0818,8.4618;-4.4602,-.9561,8.08;-3.8136,.1306,9.3199;-4.0355,1.0473,7.3765;-4.7849,1.4216,6.4731;-3.157,1.6775,7.6605;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726140669693</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">0.002060798108 0.000334344251 0.023499498111 0.008499436234</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">-0.011869888 -0.000130069 0.000141199 0.000456812 0.000803576 0.000849309 0.001224897 0.001959788 0.003121644 0.003745204 0.004526083 0.004869622 0.005493562 0.006106923 0.006676621 0.007456739 0.008106359 0.008962631 0.009683075 0.010116738 0.011022535 0.013972540 0.015077431 0.017507598 0.020201322 0.024549731 0.025071460 0.028992836 0.029990104 0.032562055 0.033956002 0.038668080 0.040997676 0.043291149 0.043967538 0.045375407 0.048075755 0.049840051 0.050171065 0.051080278 0.051588868 0.052809679 0.053734540 0.056709506 0.057679793 0.058386596 0.060075627 0.061500787 0.062162904 0.067309482 0.070480171 0.074377016 0.077056890 0.078261282 0.078664384 0.081151633 0.083055553 0.087374669 0.089410128 0.092861367 0.097115761 0.101084388 0.103892236 0.106149247 0.108440884 0.111237004 0.114190541 0.115747080 0.118349965 0.120012999 0.130925536 0.139507841 0.143773057 0.148569843 0.151507487 0.163319202 0.165018334 0.170460036 0.173403740 0.177297930 0.178945316 0.183623159 0.195700895 0.211715679 0.214769594 0.222819846 0.227100650 0.241954837 0.258664708 0.264440779 0.321660090 0.328267321 0.354954338 0.402816066 0.417429153 0.453844224 0.500491469 0.531545205 0.556138340 0.596465520 0.648069369 0.663172473 0.688741031 0.744814613 0.746286838 0.753533756 0.756037557 0.758679705 0.765470587 0.784887242 0.788514419 0.799207735 0.801096933 0.804955259 0.819836180 0.820103989 0.825808891 0.849050355 0.851363002 0.857622799 0.867133622 0.892018639 0.894927733 0.897159370 0.903435988 0.916917613 0.920650856 0.924270711 0.958372910 0.980441761 1.298497237 1.486118164</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.11123338" y3="1.38454934" z3="3.21374382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.97911318" y3="1.3787396" z3="2.52702515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.45461275" y3="2.22364479" z3="2.91827352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49835242" y3="1.59150756" z3="4.22751927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36273947" y3="0.05316834" z3="3.15331275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.49900693" y3="0.08374063" z3="3.8393654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.94397387" y3="-0.08600003" z3="2.13717578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23273054" y3="-1.16470912" z3="3.48602377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.6077918" y3="-2.07645953" z3="3.42433965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99659519" y3="-1.2620907" z3="2.68766075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9639722" y3="-1.15421496" z3="4.83747493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67601654" y3="-1.99658711" z3="4.84604532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55303019" y3="-0.22442118" z3="4.95324598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1096337" y3="-1.3430519" z3="6.09565125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33117212" y3="-0.431932" z3="7.6562583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68303347" y3="-1.27543218" z3="8.27678326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34804535" y3="0.4671532" z3="8.31141366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13707959" y3="-0.66518832" z3="7.2509015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76287289" y3="-0.74007809" z3="8.16380531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50344613" y3="0.22875022" z3="6.70673151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37401323" y3="-1.89168843" z3="6.36211849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45889297" y3="-1.96189781" z3="6.13748144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14088318" y3="-1.72726707" z3="5.39808734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.11597824" y3="-3.22401643" z3="6.94056307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12271258" y3="-4.02585896" z3="6.21515129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21813477" y3="-3.1919635" z3="7.02294321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49665036" y3="-3.57984705" z3="8.29419691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1805729" y3="-2.86783585" z3="9.0775118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.18003452" y3="-4.58694693" z3="8.6214806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.60362102" y3="-3.56759596" z3="8.25818095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29515588" y3="-2.39365085" z3="6.76184923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28918297" y3="-0.27662814" z3="6.51014439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09370459" y3="0.54087589" z3="5.8097205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10493087" y3="1.74810232" z3="9.60818947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.45590487" y3="1.81149948" z3="10.50208693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.14632127" y3="1.92330214" z3="9.93595075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82378727" y3="2.56944466" z3="8.92674728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.95402216" y3="0.39685328" z3="8.91063491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.30389777" y3="-0.40880277" z3="9.58435684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60160725" y3="0.37640641" z3="8.01747926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.52442137" y3="0.08486247" z3="8.45830203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.48084553" y3="-0.95125392" z3="8.07132172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.82522364" y3="0.12468479" z3="9.31434151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04796202" y3="1.05357759" z3="7.37658578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79505371" y3="1.42729699" z3="6.47075547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16579452" y3="1.67771531" z3="7.6589562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1112,1.3845,3.2137;-3.9791,1.3787,2.527;-2.4546,2.2236,2.9183;-3.4984,1.5915,4.2275;-2.3627,.0532,3.1533;-1.499,.0837,3.8394;-1.944,-.086,2.1372;-3.2327,-1.1647,3.486;-2.6078,-2.0765,3.4243;-3.9966,-1.2621,2.6877;-3.964,-1.1542,4.8375;-4.676,-1.9966,4.846;-4.553,-.2244,4.9532;-3.1096,-1.3431,6.0957;-1.3312,-.4319,7.6563;-1.683,-1.2754,8.2768;-1.348,.4672,8.3114;.1371,-.6652,7.2509;.7629,-.7401,8.1638;.5034,.2288,6.7067;.374,-1.8917,6.3621;1.4589,-1.9619,6.1375;-.1409,-1.7273,5.3981;-.116,-3.224,6.9406;.1227,-4.0259,6.2152;-1.2181,-3.192,7.0229;.4967,-3.5798,8.2942;.1806,-2.8678,9.0775;.18,-4.5869,8.6215;1.6036,-3.5676,8.2582;-3.2952,-2.3937,6.7618;-2.2892,-.2766,6.5101;-2.0937,.5409,5.8097;-6.1049,1.7481,9.6082;-5.4559,1.8115,10.5021;-7.1463,1.9233,9.936;-5.8238,2.5694,8.9267;-5.954,.3969,8.9106;-6.3039,-.4088,9.5844;-6.6016,.3764,8.0175;-4.5244,.0849,8.4583;-4.4808,-.9513,8.0713;-3.8252,.1247,9.3143;-4.048,1.0536,7.3766;-4.7951,1.4273,6.4708;-3.1658,1.6777,7.659;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726136540195</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">0.001705560467 0.000290425296 0.025649069799 0.008557607112</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">-0.011866125 -0.000128009 0.000137333 0.000481230 0.000806270 0.000871902 0.001222809 0.001976649 0.003120021 0.003757393 0.004536044 0.004868367 0.005498629 0.006116189 0.006698300 0.007468164 0.008105804 0.008966025 0.009685196 0.010112864 0.011022516 0.013972197 0.015077012 0.017514765 0.020204693 0.024549904 0.025095478 0.029002207 0.029991626 0.032563427 0.033955991 0.038675846 0.040997828 0.043291297 0.043976426 0.045375841 0.048088171 0.049840098 0.050171059 0.051082695 0.051593144 0.052812754 0.053734726 0.056711412 0.057712070 0.058386166 0.060083121 0.061501407 0.062170269 0.067310694 0.070490423 0.074382371 0.077059045 0.078263281 0.078669229 0.081156759 0.083056766 0.087388392 0.089412203 0.092861231 0.097118027 0.101085357 0.103897711 0.106162234 0.108444059 0.111239192 0.114191409 0.115750314 0.118353282 0.120049795 0.130925877 0.139512189 0.143775463 0.148581688 0.151506669 0.163319476 0.165020068 0.170464864 0.173403761 0.177298597 0.178960614 0.183624857 0.195702965 0.211732912 0.214774339 0.222900867 0.227100928 0.241959018 0.258687056 0.264457759 0.321660078 0.328267788 0.354956015 0.402824639 0.417454290 0.453849891 0.500515103 0.531546138 0.556186082 0.596471697 0.648092908 0.663174975 0.688758071 0.744821821 0.746286792 0.753550235 0.756043419 0.758679650 0.765471070 0.784891907 0.788520081 0.799209824 0.801103020 0.804964216 0.819840645 0.820123966 0.825809381 0.849256245 0.851389238 0.857623659 0.867133720 0.892022166 0.894930804 0.897171762 0.903447893 0.916917737 0.920662030 0.924307439 0.958398091 0.980440876 1.298732344 1.486130468</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.12007365" y3="1.39514624" z3="3.21669894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.98906853" y3="1.39015484" z3="2.53129962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.46550063" y3="2.23651244" z3="2.92327707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50597704" y3="1.59761209" z3="4.23193743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36900656" y3="0.06557042" z3="3.14993142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50304195" y3="0.09590301" z3="3.83332954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95299181" y3="-0.06973322" z3="2.13203983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23550235" y3="-1.1552408" z3="3.48142708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.6087224" y3="-2.0653678" z3="3.41515217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00129144" y3="-1.25201669" z3="2.68473481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96385383" y3="-1.15067139" z3="4.83458628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6742685" y3="-1.99450093" z3="4.84182171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55434246" y3="-0.22235121" z3="4.95505468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10776748" y3="-1.34094116" z3="6.0911496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32752138" y3="-0.4307728" z3="7.65101026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68112432" y3="-1.27059241" z3="8.27574251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33863144" y3="0.47084248" z3="8.30288047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13851867" y3="-0.6710677" z3="7.24268887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76701592" y3="-0.74066746" z3="8.15410448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50470863" y3="0.21779034" z3="6.69124448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37009682" y3="-1.90455166" z3="6.36314866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45415006" y3="-1.97894934" z3="6.13603768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14734195" y3="-1.74696711" z3="5.39933181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12090424" y3="-3.23086307" z3="6.95425922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11644414" y3="-4.03972421" z3="6.23647457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2229745" y3="-3.19621063" z3="7.03636797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49152435" y3="-3.57497397" z3="8.31099661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17579763" y3="-2.85615618" z3="9.08778587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.17427602" y3="-4.5788209" z3="8.64712967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59863497" y3="-3.56407687" z3="8.27523317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29228261" y3="-2.39182106" z3="6.75664991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2884913" y3="-0.27355432" z3="6.50747028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09092189" y3="0.54235145" z3="5.80593115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10705166" y3="1.74092576" z3="9.59834861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.45854506" y3="1.81616391" z3="10.49163052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15026388" y3="1.90866847" z3="9.92469414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83390572" y3="2.56028883" z3="8.91089266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.94380897" y3="0.38670827" z3="8.90934434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28895052" y3="-0.41728215" z3="9.58679738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58965363" y3="0.35535205" z3="8.01498412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51143321" y3="0.08262992" z3="8.46094864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.46121623" y3="-0.95481469" z3="8.07855283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.81445774" y3="0.13060789" z3="9.31841024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03778874" y3="1.04938725" z3="7.37586555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78840195" y3="1.42290061" z3="6.47254376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15805641" y3="1.6776297" z3="7.65794761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1201,1.3951,3.2167;-3.9891,1.3902,2.5313;-2.4655,2.2365,2.9233;-3.506,1.5976,4.2319;-2.369,.0656,3.1499;-1.503,.0959,3.8333;-1.953,-.0697,2.132;-3.2355,-1.1552,3.4814;-2.6087,-2.0654,3.4152;-4.0013,-1.252,2.6847;-3.9639,-1.1507,4.8346;-4.6743,-1.9945,4.8418;-4.5543,-.2224,4.9551;-3.1078,-1.3409,6.0911;-1.3275,-.4308,7.651;-1.6811,-1.2706,8.2757;-1.3386,.4708,8.3029;.1385,-.6711,7.2427;.767,-.7407,8.1541;.5047,.2178,6.6912;.3701,-1.9046,6.3631;1.4542,-1.9789,6.136;-.1473,-1.747,5.3993;-.1209,-3.2309,6.9543;.1164,-4.0397,6.2365;-1.223,-3.1962,7.0364;.4915,-3.575,8.311;.1758,-2.8562,9.0878;.1743,-4.5788,8.6471;1.5986,-3.5641,8.2752;-3.2923,-2.3918,6.7566;-2.2885,-.2736,6.5075;-2.0909,.5424,5.8059;-6.1071,1.7409,9.5983;-5.4585,1.8162,10.4916;-7.1503,1.9087,9.9247;-5.8339,2.5603,8.9109;-5.9438,.3867,8.9093;-6.289,-.4173,9.5868;-6.5897,.3554,8.015;-4.5114,.0826,8.4609;-4.4612,-.9548,8.0786;-3.8145,.1306,9.3184;-4.0378,1.0494,7.3759;-4.7884,1.4229,6.4725;-3.1581,1.6776,7.6579;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726144799481</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">0.000454484316 0.000103017493 0.024500335868 0.008525873027</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">-0.011502521 -0.001832496 0.000101756 0.000456237 0.000686013 0.000838124 0.001152745 0.001919783 0.003022876 0.003808092 0.004601775 0.004840241 0.005498787 0.006089274 0.006823369 0.007307268 0.008105605 0.008992000 0.009685472 0.010001280 0.011022627 0.013950436 0.015033936 0.017446639 0.020217757 0.024535748 0.025216431 0.028980862 0.030004601 0.032567353 0.033955814 0.038776439 0.040983756 0.043291416 0.044046972 0.045373505 0.048164574 0.049840683 0.050166989 0.051094545 0.051622296 0.052830115 0.053734686 0.056725310 0.057892518 0.058381372 0.060133635 0.061511163 0.062225484 0.067346146 0.070450588 0.074388983 0.077070163 0.078256546 0.078694170 0.081165488 0.083031464 0.087555789 0.089410478 0.092842816 0.097127044 0.101085341 0.103971487 0.106258155 0.108465164 0.111251470 0.114186893 0.115767555 0.118370054 0.120324010 0.130930530 0.139517541 0.143755808 0.148556739 0.151495344 0.163306652 0.165039919 0.170477853 0.173402363 0.177297972 0.179040369 0.183624545 0.195698013 0.211959970 0.214784416 0.223487792 0.227092260 0.241947398 0.258708248 0.264460363 0.321661837 0.328280607 0.354961222 0.402902160 0.417605652 0.453889002 0.500638044 0.531539822 0.556472898 0.596502213 0.648214027 0.663254611 0.688784289 0.744843504 0.746287330 0.753577818 0.756056522 0.758678986 0.765472087 0.784907095 0.788538898 0.799208340 0.801122150 0.804957414 0.819856515 0.820218448 0.825810560 0.850225899 0.851677948 0.857631020 0.867138154 0.892023606 0.894930740 0.897199103 0.903512054 0.916916729 0.920683164 0.924439352 0.958601363 0.980443017 1.299383963 1.486243045</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13037156" y3="1.39729365" z3="3.22263229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00032605" y3="1.38699241" z3="2.538808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48413687" y3="2.24556845" z3="2.93160345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51639235" y3="1.59326222" z3="4.2389885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36694039" y3="0.07501099" z3="3.15011302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50095998" y3="0.11057783" z3="3.83338647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.94961628" y3="-0.05214727" z3="2.13147608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22189553" y3="-1.15582855" z3="3.47608479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58422206" y3="-2.05867108" z3="3.41252607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98181187" y3="-1.26044341" z3="2.67455112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95867754" y3="-1.16190969" z3="4.82488579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66069315" y3="-2.01283157" z3="4.82575064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5601075" y3="-0.24016858" z3="4.94185122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10883438" y3="-1.3466618" z3="6.08732832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.3283387" y3="-0.43512359" z3="7.64468167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68437982" y3="-1.27298587" z3="8.27150003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34248938" y3="0.46996347" z3="8.29333289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13867096" y3="-0.67378241" z3="7.24081477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76593636" y3="-0.73980975" z3="8.15329077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50208351" y3="0.21414487" z3="6.68886661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37111609" y3="-1.90853724" z3="6.36456557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45521908" y3="-1.98463528" z3="6.13841841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14621496" y3="-1.75383847" z3="5.40032982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12169786" y3="-3.23254236" z3="6.96033738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11457256" y3="-4.04498994" z3="6.24555316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22397091" y3="-3.19664466" z3="7.04285072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.49079812" y3="-3.57221387" z3="8.31835599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17323223" y3="-2.85314166" z3="9.09316636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1762584" y3="-4.57577141" z3="8.65703422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59810638" y3="-3.55938468" z3="8.28266321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30298132" y3="-2.39275493" z3="6.75990705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28243198" y3="-0.2846994" z3="6.49578027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08931199" y3="0.53386399" z3="5.79720495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09620711" y3="1.74265728" z3="9.61346368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44485402" y3="1.80593638" z3="10.50572037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13711012" y3="1.91837441" z3="9.94134374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81713095" y3="2.56627023" z3="8.930937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.94673375" y3="0.39193164" z3="8.91386446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.29420988" y3="-0.41393892" z3="9.58597983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.59851058" y3="0.37062463" z3="8.02295007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.51941135" y3="0.08629386" z3="8.45278392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.47039361" y3="-0.94995021" z3="8.06369661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.81481333" y3="0.13002164" z3="9.30547364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05275067" y3="1.05810473" z3="7.37157837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79810139" y3="1.4306921" z3="6.46822913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.1629333" y3="1.67627803" z3="7.64322781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1304,1.3973,3.2226;-4.0003,1.387,2.5388;-2.4841,2.2456,2.9316;-3.5164,1.5933,4.239;-2.3669,.075,3.1501;-1.501,.1106,3.8334;-1.9496,-.0521,2.1315;-3.2219,-1.1558,3.4761;-2.5842,-2.0587,3.4125;-3.9818,-1.2604,2.6746;-3.9587,-1.1619,4.8249;-4.6607,-2.0128,4.8258;-4.5601,-.2402,4.9419;-3.1088,-1.3467,6.0873;-1.3283,-.4351,7.6447;-1.6844,-1.273,8.2715;-1.3425,.47,8.2933;.1387,-.6738,7.2408;.7659,-.7398,8.1533;.5021,.2141,6.6889;.3711,-1.9085,6.3646;1.4552,-1.9846,6.1384;-.1462,-1.7538,5.4003;-.1217,-3.2325,6.9603;.1146,-4.045,6.2456;-1.224,-3.1966,7.0429;.4908,-3.5722,8.3184;.1732,-2.8531,9.0932;.1763,-4.5758,8.657;1.5981,-3.5594,8.2827;-3.303,-2.3928,6.7599;-2.2824,-.2847,6.4958;-2.0893,.5339,5.7972;-6.0962,1.7427,9.6135;-5.4449,1.8059,10.5057;-7.1371,1.9184,9.9413;-5.8171,2.5663,8.9309;-5.9467,.3919,8.9139;-6.2942,-.4139,9.586;-6.5985,.3706,8.023;-4.5194,.0863,8.4528;-4.4704,-.95,8.0637;-3.8148,.13,9.3055;-4.0528,1.0581,7.3716;-4.7981,1.4307,6.4682;-3.1629,1.6763,7.6432;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726130995961</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">0.005213863100 0.000660851486 0.025842911445 0.008507097947</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">-0.011588470 -0.000185340 0.000105196 0.000606924 0.000765635 0.000939569 0.001181020 0.001930331 0.003063960 0.003808124 0.004602583 0.004849777 0.005520982 0.006100257 0.006839012 0.007308050 0.008105531 0.009022005 0.009692113 0.010022358 0.011023078 0.013952854 0.015034175 0.017446918 0.020220834 0.024543670 0.025239348 0.028981639 0.030018851 0.032567451 0.033956085 0.038823285 0.041005828 0.043292298 0.044058342 0.045376207 0.048170960 0.049840799 0.050168343 0.051103602 0.051630936 0.052830485 0.053739156 0.056733644 0.057905519 0.058385306 0.060154777 0.061525389 0.062236073 0.067351104 0.070454764 0.074390237 0.077070504 0.078256859 0.078694134 0.081203904 0.083031531 0.087638122 0.089411411 0.092843401 0.097128451 0.101086421 0.104000620 0.106263419 0.108472723 0.111251487 0.114187755 0.115774132 0.118370276 0.120430206 0.130930385 0.139518011 0.143764530 0.148560694 0.151496912 0.163307562 0.165044871 0.170485201 0.173403141 0.177297941 0.179062991 0.183625582 0.195706136 0.211977284 0.214782029 0.223584926 0.227105998 0.241951599 0.258729408 0.264492993 0.321662603 0.328280969 0.354971465 0.402903933 0.417631727 0.453897592 0.500732535 0.531538665 0.556553950 0.596552304 0.648251540 0.663349375 0.688830281 0.744875386 0.746286444 0.753639302 0.756063931 0.758680267 0.765472971 0.784928377 0.788545797 0.799208729 0.801146014 0.804966857 0.819856707 0.820250106 0.825811372 0.850618416 0.852071499 0.857656638 0.867137187 0.892029219 0.894933184 0.897199433 0.903517025 0.916921083 0.920707565 0.924481025 0.958703994 0.980469256 1.301001114 1.486251312</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14224694" y3="1.40303565" z3="3.21689465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.01418931" y3="1.39005676" z3="2.53549726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.500453" y3="2.25483876" z3="2.9253551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52695748" y3="1.59497259" z3="4.23466906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.3731665" y3="0.08410474" z3="3.13916477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50518084" y3="0.12207404" z3="3.81960729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95834346" y3="-0.03914058" z3="2.11890861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22184097" y3="-1.15112688" z3="3.46552098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58018989" y3="-2.05085417" z3="3.39793477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98363597" y3="-1.25775054" z3="2.66602861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95569107" y3="-1.16301212" z3="4.81643622">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1052804" y3="-1.34729903" z3="6.07847891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37517358" y3="-1.9121671" z3="6.37470432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4609506" y3="-1.99038454" z3="6.15726471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12378494" y3="-3.23365734" z3="6.96984729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11889639" y3="-4.0474549" z3="6.25988274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22665534" y3="-3.19655597" z3="7.04172071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4762543" y3="-3.56900246" z3="8.33448949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15446965" y3="-2.84398683" z3="9.10331341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.155214" y3="-4.57025052" z3="8.67496042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.5837202" y3="-3.55877845" z3="8.30850612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29869371" y3="-2.39296138" z3="6.75066605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28265362" y3="-0.28298099" z3="6.49049144">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08622738" y3="0.5344631" z3="5.79024811">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.1201215" y3="1.91338205" z3="9.95443949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80248058" y3="2.56219363" z3="8.94102182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93707806" y3="0.38906022" z3="8.91650406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27967836" y3="-0.4188079" z3="9.59060996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.59325576" y3="0.37174143" z3="8.02955265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05038979" y3="1.04990151" z3="7.3630977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.80588155" y3="1.41474725" z3="6.46048936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16648596" y3="1.67660822" z3="7.63239455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1422,1.403,3.2169;-4.0142,1.3901,2.5355;-2.5005,2.2548,2.9254;-3.527,1.595,4.2347;-2.3732,.0841,3.1392;-1.5052,.1221,3.8196;-1.9583,-.0391,2.1189;-3.2218,-1.1511,3.4655;-2.5802,-2.0509,3.3979;-3.9836,-1.2578,2.666;-3.9557,-1.163,4.8164;-4.6552,-2.0163,4.8164;-4.5603,-.2437,4.9382;-3.1053,-1.3473,6.0785;-1.3305,-.4324,7.6422;-1.6879,-1.2694,8.2684;-1.347,.4721,8.2898;.1386,-.6738,7.2456;.7612,-.7385,8.1614;.5084,.212,6.6911;.3752,-1.9122,6.3747;1.461,-1.9904,6.1573;-.1342,-1.7583,5.4058;-.1238,-3.2337,6.9698;.1189,-4.0475,6.2599;-1.2267,-3.1966,7.0417;.4763,-3.569,8.3345;.1545,-2.844,9.1033;.1552,-4.5703,8.675;1.5837,-3.5588,8.3085;-3.2987,-2.393,6.7507;-2.2827,-.283,6.4905;-2.0862,.5345,5.7902;-6.0811,1.7379,9.6206;-5.4258,1.7954,10.5102;-7.1201,1.9134,9.9544;-5.8025,2.5622,8.941;-5.9371,.3891,8.9165;-6.2797,-.4188,9.5906;-6.5933,.3717,8.0296;-4.5121,.0812,8.4498;-4.4669,-.9542,8.0609;-3.8053,.1236,9.2989;-4.0504,1.0499,7.3631;-4.8059,1.4147,6.4605;-3.1665,1.6766,7.6324;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726141652854</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">0.004348188275 0.000454134941 0.027543767555 0.008514993016</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">-0.011572626 -0.000317408 0.000115632 0.000584452 0.000754556 0.000879839 0.001167067 0.001923550 0.003069176 0.003817575 0.004601305 0.004848485 0.005558890 0.006115793 0.006853779 0.007310066 0.008106171 0.009038235 0.009710671 0.010038731 0.011025674 0.013957362 0.015035940 0.017447250 0.020220816 0.024544486 0.025246340 0.028982415 0.030039184 0.032567576 0.033956889 0.038866101 0.041075348 0.043294061 0.044067398 0.045376516 0.048172934 0.049840864 0.050170798 0.051111854 0.051638112 0.052834923 0.053739695 0.056737353 0.057907860 0.058386977 0.060207047 0.061550031 0.062239508 0.067351031 0.070463362 0.074391441 0.077070608 0.078257069 0.078710523 0.081231538 0.083031656 0.087693292 0.089414758 0.092843654 0.097128322 0.101086938 0.104005216 0.106262647 0.108481117 0.111251657 0.114189015 0.115779138 0.118370107 0.120454572 0.130931909 0.139519845 0.143782275 0.148559652 0.151500863 0.163308840 0.165044271 0.170485882 0.173404029 0.177299679 0.179075846 0.183627612 0.195727490 0.211976314 0.214779938 0.223647415 0.227121347 0.241957236 0.258735580 0.264499889 0.321668223 0.328281687 0.354971903 0.402911304 0.417661122 0.453897263 0.500743799 0.531550645 0.556573177 0.596568547 0.648251786 0.663378055 0.688862359 0.744890053 0.746286586 0.753715867 0.756063561 0.758680488 0.765472835 0.784938312 0.788551846 0.799210958 0.801156243 0.804967316 0.819862253 0.820250923 0.825813615 0.850649932 0.852116990 0.857659959 0.867138795 0.892029037 0.894954680 0.897201175 0.903516431 0.916926368 0.920710200 0.924509012 0.958722277 0.980508896 1.302128337 1.486272241</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.15454616" y3="1.41160852" z3="3.21141752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02607186" y3="1.39657572" z3="2.52986822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.51589868" y3="2.26613275" z3="2.921154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53919238" y3="1.60061193" z3="4.22961574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38129035" y3="0.09542678" z3="3.13206641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51306598" y3="0.13545133" z3="3.81168178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96712037" y3="-0.0253831" z3="2.11165897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22539329" y3="-1.14279276" z3="3.45743534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5821131" y3="-2.04094164" z3="3.38512133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98915101" y3="-1.24834537" z3="2.65996536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95549523" y3="-1.160818" z3="4.80974928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65297357" y3="-2.01542632" z3="4.80840758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56168179" y3="-0.24319046" z3="4.93490133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10326559" y3="-1.3468184" z3="6.07047016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.3307891" y3="-0.43198459" z3="7.63733348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69230667" y3="-1.26597855" z3="8.26583307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34742151" y3="0.47556855" z3="8.28157513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13874224" y3="-0.67683969" z3="7.24619061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75819811" y3="-0.737082" z3="8.16448473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50948831" y3="0.20606894" z3="6.6895472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37658468" y3="-1.91984938" z3="6.38240025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.46259453" y3="-2.00003539" z3="6.16824888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1302126" y3="-1.77178502" z3="5.41150146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1259195" y3="-3.23716281" z3="6.98395288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11953512" y3="-4.05721828" z3="6.2809215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22901401" y3="-3.1987275" z3="7.04996001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46533911" y3="-3.56357738" z3="8.35460383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13810428" y3="-2.83458293" z3="9.11663018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14205051" y3="-4.56238457" z3="8.69929068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57290724" y3="-3.55411525" z3="8.33604989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29770748" y3="-2.39265856" z3="6.74225116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27864155" y3="-0.28306373" z3="6.48258323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08000443" y3="0.53329244" z3="5.78272386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.07031803" y3="1.72785089" z3="9.6234559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.41048871" y3="1.78781569" z3="10.50988883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.10815306" y3="1.90038816" z3="9.96299244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79825366" y3="2.55360393" z3="8.94217403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92552914" y3="0.38006568" z3="8.91798232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26477024" y3="-0.42892934" z3="9.59158079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58479049" y3="0.36083004" z3="8.03264423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50110994" y3="0.07707447" z3="8.44425911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45441536" y3="-0.9591616" z3="8.05721173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78896517" y3="0.12413164" z3="9.28961493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04688899" y3="1.0479265" z3="7.35607088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.8015183" y3="1.41249563" z3="6.45643311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16303565" y3="1.67638922" z3="7.62398488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1545,1.4116,3.2114;-4.0261,1.3966,2.5299;-2.5159,2.2661,2.9212;-3.5392,1.6006,4.2296;-2.3813,.0954,3.1321;-1.5131,.1355,3.8117;-1.9671,-.0254,2.1117;-3.2254,-1.1428,3.4574;-2.5821,-2.0409,3.3851;-3.9892,-1.2483,2.66;-3.9555,-1.1608,4.8097;-4.653,-2.0154,4.8084;-4.5617,-.2432,4.9349;-3.1033,-1.3468,6.0705;-1.3308,-.432,7.6373;-1.6923,-1.266,8.2658;-1.3474,.4756,8.2816;.1387,-.6768,7.2462;.7582,-.7371,8.1645;.5095,.2061,6.6895;.3766,-1.9198,6.3824;1.4626,-2,6.1682;-.1302,-1.7718,5.4115;-.1259,-3.2372,6.984;.1195,-4.0572,6.2809;-1.229,-3.1987,7.05;.4653,-3.5636,8.3546;.1381,-2.8346,9.1166;.1421,-4.5624,8.6993;1.5729,-3.5541,8.336;-3.2977,-2.3927,6.7423;-2.2786,-.2831,6.4826;-2.08,.5333,5.7827;-6.0703,1.7279,9.6235;-5.4105,1.7878,10.5099;-7.1082,1.9004,9.963;-5.7983,2.5536,8.9422;-5.9255,.3801,8.918;-6.2648,-.4289,9.5916;-6.5848,.3608,8.0326;-4.5011,.0771,8.4443;-4.4544,-.9592,8.0572;-3.789,.1241,9.2896;-4.0469,1.0479,7.3561;-4.8015,1.4125,6.4564;-3.163,1.6764,7.624;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726140019456</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">0.005449033886 0.000556938479 0.029255321445 0.008514101594</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">-0.011599753 -0.000361026 0.000109855 0.000604602 0.000793676 0.000906309 0.001205540 0.001918963 0.003091575 0.003831573 0.004606163 0.004849404 0.005574008 0.006135423 0.006864141 0.007311606 0.008111780 0.009039241 0.009721798 0.010042010 0.011025552 0.013965648 0.015036803 0.017450136 0.020222400 0.024544467 0.025262974 0.028981135 0.030072084 0.032568189 0.033958057 0.038886731 0.041196754 0.043293608 0.044082784 0.045381322 0.048174436 0.049840904 0.050175744 0.051113756 0.051639357 0.052839432 0.053741037 0.056738665 0.057907456 0.058388285 0.060245867 0.061556664 0.062243572 0.067350853 0.070461071 0.074390451 0.077070451 0.078257853 0.078722035 0.081255921 0.083031835 0.087725746 0.089417895 0.092843211 0.097129089 0.101086907 0.104014790 0.106265358 0.108482668 0.111251439 0.114189423 0.115783016 0.118370322 0.120467166 0.130934938 0.139525490 0.143782715 0.148560796 0.151500680 0.163308388 0.165044151 0.170486439 0.173407628 0.177300679 0.179075230 0.183628267 0.195755138 0.211976643 0.214784837 0.223691055 0.227130025 0.241964453 0.258745942 0.264500350 0.321671850 0.328282618 0.354979395 0.402918711 0.417677142 0.453897178 0.500747028 0.531557106 0.556583197 0.596591781 0.648251791 0.663387410 0.688877201 0.744902846 0.746292428 0.753763931 0.756064466 0.758680695 0.765474985 0.784955751 0.788551640 0.799214629 0.801166343 0.804967764 0.819861663 0.820255493 0.825819960 0.850652332 0.852141427 0.857660818 0.867139212 0.892029250 0.894953944 0.897213123 0.903515739 0.916930205 0.920710063 0.924517198 0.958766870 0.980563997 1.303517275 1.486376097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16404656" y3="1.42252727" z3="3.21579283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.03724087" y3="1.40791299" z3="2.53531551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52887231" y3="2.28123292" z3="2.92910027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54847597" y3="1.60418314" z3="4.23587343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38521983" y3="0.11013831" z3="3.12761239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51474645" y3="0.15055061" z3="3.80498047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9734232" y3="-0.00370177" z3="2.10502928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22292062" y3="-1.133704" z3="3.44915437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57515138" y3="-2.02831945" z3="3.37274484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98698957" y3="-1.24022154" z3="2.65182302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95212041" y3="-1.16102503" z3="4.80180245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.64591007" y3="-2.01870346" z3="4.79729855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56264599" y3="-0.24662359" z3="4.93156277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10041704" y3="-1.34781012" z3="6.06244855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32917056" y3="-0.4318049" z3="7.63054808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69098904" y3="-1.26354997" z3="8.26118682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34275511" y3="0.47669147" z3="8.27279774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13921018" y3="-0.68168176" z3="7.23780415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76106019" y3="-0.73482888" z3="8.15490868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51072623" y3="0.19590446" z3="6.67182436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37338485" y3="-1.93318143" z3="6.38461993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45914487" y3="-2.01702545" z3="6.16854793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13534978" y3="-1.79271493" z3="5.41346502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12907726" y3="-3.24500108" z3="6.99913677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.1189397" y3="-4.07041982" z3="6.30468038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23225167" y3="-3.20619417" z3="7.06225342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46069062" y3="-3.55772814" z3="8.37387312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13198434" y3="-2.82087368" z3="9.12819108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.13811578" y3="-4.55366303" z3="8.728546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56816622" y3="-3.54726514" z3="8.35639322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29448603" y3="-2.39381869" z3="6.73412913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27972161" y3="-0.28321268" z3="6.47732839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08236879" y3="0.53495945" z3="5.77786716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.06474505" y3="1.72629738" z3="9.61899522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.39960568" y3="1.79402797" z3="10.50063294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.10118122" y3="1.89635679" z3="9.96483986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80008559" y3="2.54850621" z3="8.93152131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91868339" y3="0.37491895" z3="8.92015854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25259314" y3="-0.43103788" z3="9.60076616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58086337" y3="0.34948568" z3="8.03811803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49572209" y3="0.07153774" z3="8.44496355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44815275" y3="-0.96498935" z3="8.05679355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78425726" y3="0.11868888" z3="9.29072045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04389568" y3="1.04041369" z3="7.35473059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.80808021" y3="1.40200969" z3="6.45712385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16317623" y3="1.67321254" z3="7.61988409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.164,1.4225,3.2158;-4.0372,1.4079,2.5353;-2.5289,2.2812,2.9291;-3.5485,1.6042,4.2359;-2.3852,.1101,3.1276;-1.5147,.1506,3.805;-1.9734,-.0037,2.105;-3.2229,-1.1337,3.4492;-2.5752,-2.0283,3.3727;-3.987,-1.2402,2.6518;-3.9521,-1.161,4.8018;-4.6459,-2.0187,4.7973;-4.5626,-.2466,4.9316;-3.1004,-1.3478,6.0624;-1.3292,-.4318,7.6305;-1.691,-1.2635,8.2612;-1.3428,.4767,8.2728;.1392,-.6817,7.2378;.7611,-.7348,8.1549;.5107,.1959,6.6718;.3734,-1.9332,6.3846;1.4591,-2.017,6.1685;-.1353,-1.7927,5.4135;-.1291,-3.245,6.9991;.1189,-4.0704,6.3047;-1.2323,-3.2062,7.0623;.4607,-3.5577,8.3739;.132,-2.8209,9.1282;.1381,-4.5537,8.7285;1.5682,-3.5473,8.3564;-3.2945,-2.3938,6.7341;-2.2797,-.2832,6.4773;-2.0824,.535,5.7779;-6.0647,1.7263,9.619;-5.3996,1.794,10.5006;-7.1012,1.8964,9.9648;-5.8001,2.5485,8.9315;-5.9187,.3749,8.9202;-6.2526,-.431,9.6008;-6.5809,.3495,8.0381;-4.4957,.0715,8.445;-4.4482,-.965,8.0568;-3.7843,.1187,9.2907;-4.0439,1.0404,7.3547;-4.8081,1.402,6.4571;-3.1632,1.6732,7.6199;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726135504613</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">0.005666719599 0.000601451939 0.025690841656 0.008491745476</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">-0.011562381 -0.000371219 0.000098212 0.000606510 0.000783261 0.000903141 0.001223084 0.001925610 0.003089327 0.003837829 0.004601355 0.004848974 0.005603234 0.006152092 0.006874639 0.007313516 0.008113852 0.009042238 0.009724492 0.010045080 0.011026564 0.013971446 0.015043336 0.017459887 0.020222186 0.024545184 0.025279905 0.028979697 0.030097754 0.032568057 0.033958756 0.038895602 0.041315602 0.043293804 0.044095084 0.045380084 0.048177234 0.049841643 0.050177041 0.051113400 0.051641174 0.052842172 0.053740766 0.056736506 0.057905656 0.058387920 0.060281227 0.061556320 0.062256605 0.067375855 0.070462648 0.074389398 0.077073139 0.078263097 0.078727774 0.081312233 0.083032273 0.087736265 0.089419364 0.092847711 0.097131409 0.101087605 0.104028954 0.106267398 0.108482851 0.111251136 0.114190027 0.115786913 0.118369905 0.120482652 0.130941072 0.139524615 0.143785178 0.148565441 0.151507152 0.163308674 0.165043587 0.170485810 0.173426857 0.177300005 0.179074701 0.183627234 0.195796551 0.211979345 0.214795205 0.223744934 0.227148960 0.241969028 0.258773450 0.264504180 0.321691760 0.328286655 0.354993350 0.402945198 0.417698700 0.453898571 0.500749449 0.531564715 0.556589156 0.596617406 0.648253026 0.663393100 0.688899390 0.744906975 0.746307786 0.753816081 0.756065151 0.758681106 0.765484187 0.784977118 0.788558102 0.799231488 0.801189924 0.805011849 0.819863346 0.820261925 0.825828603 0.850656104 0.852155428 0.857662457 0.867138958 0.892029414 0.894953624 0.897221184 0.903514893 0.916933946 0.920708796 0.924527741 0.958783786 0.980655005 1.305074585 1.486536269</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17115547" y3="1.43357416" z3="3.21982154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04317231" y3="1.42036179" z3="2.53877155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.53764904" y3="2.29456031" z3="2.93744159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55607678" y3="1.61028868" z3="4.24022429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39005084" y3="0.12298914" z3="3.12629858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51902865" y3="0.16298082" z3="3.8024255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.97915964" y3="0.01333449" z3="2.10319711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22464807" y3="-1.12374651" z3="3.44447896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57470718" y3="-2.01641296" z3="3.36410726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98879569" y3="-1.22914127" z3="2.64734442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95349994" y3="-1.15806181" z3="4.79739746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6444793" y3="-2.01787334" z3="4.78973973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56624514" y3="-0.24585719" z3="4.9306314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1005851" y3="-1.34615495" z3="6.05710279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32825336" y3="-0.43028165" z3="7.62484539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69274994" y3="-1.25809292" z3="8.25978712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33686863" y3="0.48113784" z3="8.26347424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13821555" y3="-0.68830327" z3="7.22998136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76236481" y3="-0.73589659" z3="8.14578235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51006027" y3="0.1836685" z3="6.65618643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36706522" y3="-1.94710101" z3="6.38673733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45133614" y3="-2.032789" z3="6.16650613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14615772" y3="-1.81546417" z3="5.41670283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13348095" y3="-3.25265687" z3="7.01543343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10983893" y3="-4.08662371" z3="6.32790345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23651059" y3="-3.21205734" z3="7.08237747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46166302" y3="-3.55209309" z3="8.39038799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13541495" y3="-2.80937676" z3="9.1397789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14126051" y3="-4.54516486" z3="8.75423684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56908664" y3="-3.54055143" z3="8.3689464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2916793" y3="-2.39352795" z3="6.72617859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27943358" y3="-0.28015577" z3="6.47283621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08030768" y3="0.53612534" z3="5.77338269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.06360948" y3="1.72043692" z3="9.60983853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.39390277" y3="1.80102245" z3="10.48723409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.09930863" y3="1.88536297" z3="9.95994739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80989345" y3="2.53932263" z3="8.91342704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91077451" y3="0.3648128" z3="8.92115255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.23924771" y3="-0.43867269" z3="9.60695968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57487644" y3="0.32888075" z3="8.04019941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48604859" y3="0.06732177" z3="8.44425146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43743291" y3="-0.96949216" z3="8.05939195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.77221132" y3="0.11833962" z3="9.28789851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03884087" y3="1.03791814" z3="7.35212712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.80069172" y3="1.40092356" z3="6.45698765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15874156" y3="1.67264281" z3="7.61802551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1712,1.4336,3.2198;-4.0432,1.4204,2.5388;-2.5376,2.2946,2.9374;-3.5561,1.6103,4.2402;-2.3901,.123,3.1263;-1.519,.163,3.8024;-1.9792,.0133,2.1032;-3.2246,-1.1237,3.4445;-2.5747,-2.0164,3.3641;-3.9888,-1.2291,2.6473;-3.9535,-1.1581,4.7974;-4.6445,-2.0179,4.7897;-4.5662,-.2459,4.9306;-3.1006,-1.3462,6.0571;-1.3283,-.4303,7.6248;-1.6927,-1.2581,8.2598;-1.3369,.4811,8.2635;.1382,-.6883,7.23;.7624,-.7359,8.1458;.5101,.1837,6.6562;.3671,-1.9471,6.3867;1.4513,-2.0328,6.1665;-.1462,-1.8155,5.4167;-.1335,-3.2527,7.0154;.1098,-4.0866,6.3279;-1.2365,-3.2121,7.0824;.4617,-3.5521,8.3904;.1354,-2.8094,9.1398;.1413,-4.5452,8.7542;1.5691,-3.5406,8.3689;-3.2917,-2.3935,6.7262;-2.2794,-.2802,6.4728;-2.0803,.5361,5.7734;-6.0636,1.7204,9.6098;-5.3939,1.801,10.4872;-7.0993,1.8854,9.9599;-5.8099,2.5393,8.9134;-5.9108,.3648,8.9212;-6.2392,-.4387,9.607;-6.5749,.3289,8.0402;-4.486,.0673,8.4443;-4.4374,-.9695,8.0594;-3.7722,.1183,9.2879;-4.0388,1.0379,7.3521;-4.8007,1.4009,6.457;-3.1587,1.6726,7.618;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726129181731</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">0.005408285044 0.000582722843 0.023522811035 0.008545285414</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">-0.011545794 -0.000405330 0.000083687 0.000607737 0.000790330 0.000905495 0.001223022 0.001928441 0.003089768 0.003838838 0.004599716 0.004849602 0.005652325 0.006163137 0.006888887 0.007317452 0.008116613 0.009051277 0.009725695 0.010049771 0.011026615 0.013976503 0.015044074 0.017463262 0.020222447 0.024544680 0.025289526 0.028978793 0.030131347 0.032568075 0.033959780 0.038903652 0.041426371 0.043293901 0.044106367 0.045380267 0.048177130 0.049841622 0.050178639 0.051114971 0.051653449 0.052848821 0.053741077 0.056733800 0.057904930 0.058387870 0.060321936 0.061556312 0.062267489 0.067387934 0.070460465 0.074387023 0.077074026 0.078272268 0.078736137 0.081389542 0.083033266 0.087755391 0.089427835 0.092850358 0.097133452 0.101088015 0.104050648 0.106272835 0.108482874 0.111251794 0.114189845 0.115786688 0.118372521 0.120492703 0.130947952 0.139530041 0.143790796 0.148576766 0.151521080 0.163310521 0.165043238 0.170485491 0.173445173 0.177300281 0.179078157 0.183630118 0.195855856 0.211978224 0.214808504 0.223776970 0.227169247 0.241993100 0.258785739 0.264513232 0.321727365 0.328288388 0.354995468 0.402979624 0.417721071 0.453900352 0.500750867 0.531568146 0.556597456 0.596645327 0.648253002 0.663395356 0.688913380 0.744908294 0.746319787 0.753866960 0.756066307 0.758682051 0.765498187 0.784982179 0.788564535 0.799247180 0.801210118 0.805017173 0.819866414 0.820262587 0.825836312 0.850664418 0.852164085 0.857670249 0.867140424 0.892029440 0.894952999 0.897233872 0.903516229 0.916942090 0.920714108 0.924527010 0.958800285 0.980725842 1.306618617 1.486812403</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17408932" y3="1.4425316" z3="3.22324472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04822198" y3="1.43049146" z3="2.54405861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.54077601" y3="2.30379946" z3="2.9404603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55697039" y3="1.61738336" z3="4.24502538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39351958" y3="0.13194955" z3="3.12568933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5209016" y3="0.17026148" z3="3.80024395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98475874" y3="0.024021" z3="2.10145974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22809693" y3="-1.11494889" z3="3.44281199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57940881" y3="-2.00804492" z3="3.35785238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99522498" y3="-1.21749671" z3="2.64795779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95250282" y3="-1.1521909" z3="4.79783533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.64416677" y3="-2.01153755" z3="4.79065532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56408279" y3="-0.23974466" z3="4.9363813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09697919" y3="-1.34268221" z3="6.05469662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32374688" y3="-0.42704645" z3="7.62204966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68746752" y3="-1.25177237" z3="8.26081158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.32403686" y3="0.48550932" z3="8.25851626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13914027" y3="-0.6927899" z3="7.2193419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76911621" y3="-0.73517435" z3="8.13151576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51029012" y3="0.17350073" z3="6.63654517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35907875" y3="-1.95933065" z3="6.38471994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44227496" y3="-2.05014602" z3="6.15756715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16011569" y3="-1.834302" z3="5.41689272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13952938" y3="-3.25941164" z3="7.02681113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10158479" y3="-4.09694799" z3="6.3448069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24204559" y3="-3.21775413" z3="7.09672165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46125577" y3="-3.54871138" z3="8.40179434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13893519" y3="-2.79963171" z3="9.14667575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1412245" y3="-4.53861698" z3="8.77529806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56891261" y3="-3.53890751" z3="8.37544196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28400012" y3="-2.39215733" z3="6.72140781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28332271" y3="-0.27312035" z3="6.47628873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08311912" y3="0.54275971" z3="5.77502225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.07055614" y3="1.71642181" z3="9.5941978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.40273921" y3="1.81239343" z3="10.47110607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.1084826" y3="1.87347288" z3="9.94219325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82501585" y3="2.53035845" z3="8.88990423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90303339" y3="0.35585532" z3="8.91828741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.22663592" y3="-0.44420312" z3="9.6110466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56368555" y3="0.3061784" z3="8.03569505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47568195" y3="0.06297167" z3="8.44985555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.4211953" y3="-0.97503932" z3="8.06819284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.76824474" y3="0.11988108" z3="9.29813327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02497331" y3="1.02887952" z3="7.35522904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79605795" y3="1.39209283" z3="6.46192909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15239631" y3="1.67145223" z3="7.62551657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1741,1.4425,3.2232;-4.0482,1.4305,2.5441;-2.5408,2.3038,2.9405;-3.557,1.6174,4.245;-2.3935,.1319,3.1257;-1.5209,.1703,3.8002;-1.9848,.024,2.1015;-3.2281,-1.1149,3.4428;-2.5794,-2.008,3.3579;-3.9952,-1.2175,2.648;-3.9525,-1.1522,4.7978;-4.6442,-2.0115,4.7907;-4.5641,-.2397,4.9364;-3.097,-1.3427,6.0547;-1.3237,-.427,7.622;-1.6875,-1.2518,8.2608;-1.324,.4855,8.2585;.1391,-.6928,7.2193;.7691,-.7352,8.1315;.5103,.1735,6.6365;.3591,-1.9593,6.3847;1.4423,-2.0501,6.1576;-.1601,-1.8343,5.4169;-.1395,-3.2594,7.0268;.1016,-4.0969,6.3448;-1.242,-3.2178,7.0967;.4613,-3.5487,8.4018;.1389,-2.7996,9.1467;.1412,-4.5386,8.7753;1.5689,-3.5389,8.3754;-3.284,-2.3922,6.7214;-2.2833,-.2731,6.4763;-2.0831,.5428,5.775;-6.0706,1.7164,9.5942;-5.4027,1.8124,10.4711;-7.1085,1.8735,9.9422;-5.825,2.5304,8.8899;-5.903,.3559,8.9183;-6.2266,-.4442,9.611;-6.5637,.3062,8.0357;-4.4757,.063,8.4499;-4.4212,-.975,8.0682;-3.7682,.1199,9.2981;-4.025,1.0289,7.3552;-4.7961,1.3921,6.4619;-3.1524,1.6715,7.6255;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726123552370</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">0.005435707320 0.000582817055 0.028050432273 0.008522658029</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">-0.011622126 -0.000400352 0.000083394 0.000605469 0.000790715 0.000906720 0.001223416 0.001931046 0.003100994 0.003838843 0.004605450 0.004853029 0.005657727 0.006165062 0.006883713 0.007316483 0.008125514 0.009049591 0.009726220 0.010048624 0.011027083 0.013979307 0.015044361 0.017470017 0.020222552 0.024544579 0.025309884 0.028981466 0.030162609 0.032568818 0.033960604 0.038906425 0.041541812 0.043293842 0.044129469 0.045383615 0.048176674 0.049841608 0.050178370 0.051119929 0.051673163 0.052854948 0.053741427 0.056731815 0.057900442 0.058388086 0.060352813 0.061556700 0.062274974 0.067404369 0.070458461 0.074383857 0.077074545 0.078271791 0.078735021 0.081447586 0.083032437 0.087771874 0.089440240 0.092850089 0.097135013 0.101088239 0.104065529 0.106274465 0.108482922 0.111251426 0.114190341 0.115786467 0.118373798 0.120493175 0.130954901 0.139533731 0.143798890 0.148583715 0.151536549 0.163313285 0.165041887 0.170484576 0.173452864 0.177300796 0.179081847 0.183628635 0.195905424 0.211976080 0.214810682 0.223797481 0.227216576 0.242008994 0.258808241 0.264504119 0.321749601 0.328290788 0.355001721 0.402987957 0.417730273 0.453901463 0.500754805 0.531571109 0.556601634 0.596686566 0.648258431 0.663396413 0.688917520 0.744909366 0.746329118 0.753920637 0.756071170 0.758683107 0.765508808 0.784985652 0.788571757 0.799258608 0.801221546 0.805026278 0.819875504 0.820266128 0.825846440 0.850688370 0.852169065 0.857670431 0.867143096 0.892028586 0.894951497 0.897245126 0.903518915 0.916944565 0.920721897 0.924526271 0.958805160 0.980801702 1.308028016 1.487085083</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16986936" y3="1.44421674" z3="3.22794452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04506073" y3="1.4356694" z3="2.55060705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.53337208" y3="2.3022" z3="2.94322176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54976858" y3="1.62155725" z3="4.25023171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39550584" y3="0.12999049" z3="3.12972139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52084938" y3="0.16497943" z3="3.801961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9898803" y3="0.01903825" z3="2.10453212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23531702" y3="-1.1125857" z3="3.45024234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59140307" y3="-2.0090764" z3="3.36407424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00496704" y3="-1.21187432" z3="2.6576099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95667432" y3="-1.14483744" z3="4.80702112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65197689" y3="-2.00110753" z3="4.80229041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56261574" y3="-0.22901721" z3="4.94679297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09775767" y3="-1.33765349" z3="6.0607289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31823252" y3="-0.42404532" z3="7.62304465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31140391" y3="0.48916945" z3="8.25849126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.1414817" y3="-0.6961388" z3="7.21234708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77591323" y3="-0.73903991" z3="8.12125156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51281173" y3="0.16782248" z3="6.62602868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35499017" y3="-1.96406029" z3="6.37881124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43612883" y3="-2.05501441" z3="6.14630648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16910575" y3="-1.84003817" z3="5.41352825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.14154287" y3="-3.26208221" z3="7.02564872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09336519" y3="-4.10316257" z3="6.34410938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24380735" y3="-3.21749616" z3="7.10167072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46546914" y3="-3.55022616" z3="8.3979417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14793977" y3="-2.79945286" z3="9.1431514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14556883" y3="-4.53889591" z3="8.77438753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57272217" y3="-3.54200872" z3="8.36633684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27908297" y3="-2.38883463" z3="6.72427878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28367523" y3="-0.26586133" z3="6.48297445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08092729" y3="0.54623499" z3="5.77930064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.08886346" y3="1.71247341" z3="9.57648634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.42976839" y3="1.82218619" z3="10.45872465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13177088" y3="1.86083105" z3="9.91414282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84637571" y3="2.52378764" z3="8.86801606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90134144" y3="0.34883607" z3="8.9118679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.22422067" y3="-0.44962476" z3="9.60621654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55347346" y3="0.28660649" z3="8.02309761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.46606049" y3="0.06547792" z3="8.45802669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.4037277" y3="-0.97468887" z3="8.0857946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.76528322" y3="0.13276124" z3="9.31124031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01295261" y3="1.02953056" z3="7.36001612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77987134" y3="1.39607017" z3="6.46710214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.14230525" y3="1.67454443" z3="7.63549328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1699,1.4442,3.2279;-4.0451,1.4357,2.5506;-2.5334,2.3022,2.9432;-3.5498,1.6216,4.2502;-2.3955,.13,3.1297;-1.5208,.165,3.802;-1.9899,.019,2.1045;-3.2353,-1.1126,3.4502;-2.5914,-2.0091,3.3641;-4.005,-1.2119,2.6576;-3.9567,-1.1448,4.807;-4.652,-2.0011,4.8023;-4.5626,-.229,4.9468;-3.0978,-1.3377,6.0607;-1.3182,-.424,7.623;-1.6815,-1.2467,8.2651;-1.3114,.4892,8.2585;.1415,-.6961,7.2123;.7759,-.739,8.1213;.5128,.1678,6.626;.355,-1.9641,6.3788;1.4361,-2.055,6.1463;-.1691,-1.84,5.4135;-.1415,-3.2621,7.0256;.0934,-4.1032,6.3441;-1.2438,-3.2175,7.1017;.4655,-3.5502,8.3979;.1479,-2.7995,9.1432;.1456,-4.5389,8.7744;1.5727,-3.542,8.3663;-3.2791,-2.3888,6.7243;-2.2837,-.2659,6.483;-2.0809,.5462,5.7793;-6.0889,1.7125,9.5765;-5.4298,1.8222,10.4587;-7.1318,1.8608,9.9141;-5.8464,2.5238,8.868;-5.9013,.3488,8.9119;-6.2242,-.4496,9.6062;-6.5535,.2866,8.0231;-4.4661,.0655,8.458;-4.4037,-.9747,8.0858;-3.7653,.1328,9.3112;-4.013,1.0295,7.36;-4.7799,1.3961,6.4671;-3.1423,1.6745,7.6355;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726124057891</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">0.004409998754 0.000498141067 0.028894541353 0.008520034833</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">-0.011601141 -0.000389377 0.000085305 0.000607187 0.000784279 0.000906655 0.001224637 0.001930388 0.003101744 0.003841907 0.004606327 0.004852837 0.005667487 0.006164848 0.006882553 0.007319282 0.008125636 0.009049417 0.009727172 0.010048210 0.011027942 0.013980726 0.015045541 0.017481103 0.020222775 0.024545107 0.025312542 0.028981445 0.030173528 0.032570185 0.033960972 0.038907770 0.041598112 0.043294545 0.044146472 0.045382331 0.048179488 0.049841546 0.050178881 0.051131547 0.051700731 0.052862803 0.053740917 0.056731505 0.057897507 0.058388407 0.060367547 0.061557206 0.062278829 0.067421270 0.070455364 0.074380122 0.077074016 0.078272297 0.078736568 0.081514353 0.083032003 0.087784012 0.089448334 0.092855640 0.097136875 0.101088463 0.104077335 0.106280167 0.108483169 0.111252550 0.114192914 0.115786501 0.118377927 0.120492512 0.130962489 0.139537559 0.143803428 0.148581552 0.151542303 0.163320194 0.165041426 0.170484164 0.173463750 0.177300464 0.179087201 0.183629391 0.195951854 0.211978417 0.214818137 0.223819892 0.227239225 0.242054878 0.258807582 0.264501191 0.321783058 0.328290794 0.355001648 0.403009917 0.417765731 0.453907766 0.500755904 0.531572245 0.556603974 0.596714720 0.648266901 0.663415523 0.688921206 0.744909543 0.746333537 0.753976145 0.756075687 0.758684035 0.765525116 0.784985732 0.788578210 0.799278383 0.801241856 0.805052272 0.819881074 0.820268999 0.825850985 0.850713399 0.852171057 0.857673084 0.867146337 0.892027672 0.894953393 0.897248135 0.903525941 0.916946483 0.920733400 0.924535767 0.958804575 0.980844667 1.309129380 1.487291914</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16213354" y3="1.43719714" z3="3.22822691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.03828601" y3="1.42930764" z3="2.55190018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52193481" y3="2.29107714" z3="2.93872779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54014982" y3="1.6210028" z3="4.25018648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39402131" y3="0.11890131" z3="3.13546459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5203765" y3="0.15214558" z3="3.80874278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98781461" y3="0.00225537" z3="2.11135966">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23999772" y3="-1.11829743" z3="3.46000297">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.6009477" y3="-2.01848178" z3="3.37633561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01128403" y3="-1.21618233" z3="2.66868427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95881535" y3="-1.14177" z3="4.81828822">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09738149" y3="-1.33495704" z3="6.07014036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31340499" y3="-0.42401836" z3="7.62815642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.30566312" y3="0.4878489" z3="8.26519434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14539998" y3="-0.69367399" z3="7.213348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35574744" y3="-1.9577828" z3="6.37287546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.14056372" y3="-3.25904143" z3="7.01381107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09129705" y3="-4.09396503" z3="6.32558861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24199965" y3="-3.21463924" z3="7.09466207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47260489" y3="-3.55656279" z3="8.3811802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16074098" y3="-2.80957037" z3="9.13257612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15195419" y3="-4.54667527" z3="8.7530331">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.58002994" y3="-3.55139849" z3="8.34403155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28054833" y3="-2.38519095" z3="6.73594072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28222964" y3="-0.26459675" z3="6.49059045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08037963" y3="0.54790592" z3="5.78598182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10564574" y3="1.71385717" z3="9.56847333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.45866293" y3="1.82262949" z3="10.45926946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15286349" y3="1.86039558" z3="9.89327292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85467137" y3="2.52609396" z3="8.86474748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90783703" y3="0.3522139" z3="8.90363773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.23508519" y3="-0.44804795" z3="9.59447863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55093254" y3="0.28952076" z3="8.00900147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.4683083" y3="0.07265703" z3="8.46331112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.39765431" y3="-0.96803143" z3="8.09222647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7766339" y3="0.1440572" z3="9.32369528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00655225" y3="1.03477234" z3="7.36814874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77446964" y3="1.40505854" z3="6.47400135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13505668" y3="1.67598305" z3="7.64615519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1621,1.4372,3.2282;-4.0383,1.4293,2.5519;-2.5219,2.2911,2.9387;-3.5401,1.621,4.2502;-2.394,.1189,3.1355;-1.5204,.1521,3.8087;-1.9878,.0023,2.1114;-3.24,-1.1183,3.46;-2.6009,-2.0185,3.3763;-4.0113,-1.2162,2.6687;-3.9588,-1.1418,4.8183;-4.6591,-1.9943,4.8187;-4.5597,-.2221,4.9564;-3.0974,-1.335,6.0701;-1.3134,-.424,7.6282;-1.6743,-1.2482,8.2693;-1.3057,.4878,8.2652;.1454,-.6937,7.2133;.782,-.7413,8.1206;.5149,.1732,6.6311;.3557,-1.9578,6.3729;1.437,-2.0507,6.1369;-.1704,-1.8282,5.4095;-.1406,-3.259,7.0138;.0913,-4.094,6.3256;-1.242,-3.2146,7.0947;.4726,-3.5566,8.3812;.1607,-2.8096,9.1326;.152,-4.5467,8.753;1.58,-3.5514,8.344;-3.2805,-2.3852,6.7359;-2.2822,-.2646,6.4906;-2.0804,.5479,5.786;-6.1056,1.7139,9.5685;-5.4587,1.8226,10.4593;-7.1529,1.8604,9.8933;-5.8547,2.5261,8.8647;-5.9078,.3522,8.9036;-6.2351,-.448,9.5945;-6.5509,.2895,8.009;-4.4683,.0727,8.4633;-4.3977,-.968,8.0922;-3.7766,.1441,9.3237;-4.0066,1.0348,7.3681;-4.7745,1.4051,6.474;-3.1351,1.676,7.6462;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726128218701</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">0.004535960133 0.000507113390 0.026907344758 0.008506984526</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">-0.010708661 -0.000342632 0.000095050 0.000141247 0.000780665 0.000902494 0.001189989 0.001928832 0.003098545 0.003807437 0.004364384 0.004832946 0.005651514 0.006151369 0.006868568 0.007324000 0.008126338 0.009005445 0.009721894 0.010058259 0.011026917 0.013985511 0.015034518 0.017484816 0.020215568 0.024521131 0.025319866 0.028894196 0.030186804 0.032574200 0.033960612 0.038897323 0.041646827 0.043295637 0.044168436 0.045349768 0.048200191 0.049841071 0.050179542 0.051148886 0.051751405 0.052867925 0.053736885 0.056734846 0.057892927 0.058386651 0.060370957 0.061569203 0.062282246 0.067432314 0.070397653 0.074383860 0.077075093 0.078275212 0.078734814 0.081580952 0.083044258 0.087705716 0.089475065 0.092859080 0.097137951 0.101088485 0.104038175 0.106284228 0.108483392 0.111252959 0.114198751 0.115786481 0.118380409 0.120470996 0.130972483 0.139529800 0.143792126 0.148499786 0.151543905 0.163327667 0.165038015 0.170484867 0.173465942 0.177291921 0.179097590 0.183629643 0.195990330 0.211973987 0.214818697 0.223873660 0.227266527 0.242122138 0.258817729 0.264367424 0.321801504 0.328291022 0.355002193 0.403040011 0.417787056 0.453908703 0.500764851 0.531583508 0.556611115 0.596764346 0.648305513 0.663384375 0.688920019 0.744909810 0.746338457 0.754031019 0.756085364 0.758684186 0.765544153 0.784987276 0.788583123 0.799290246 0.801246047 0.805006315 0.819876059 0.820261843 0.825856305 0.850720662 0.852149642 0.857675010 0.867142371 0.891997319 0.894917873 0.897241206 0.903531209 0.916947058 0.920742732 0.924503223 0.958768673 0.980872201 1.310363009 1.487445483</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1524059" y3="1.42673957" z3="3.22776793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02792278" y3="1.42011136" z3="2.55081154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.50894555" y3="2.2773544" z3="2.93645544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53056889" y3="1.61521133" z3="4.24869949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38889643" y3="0.1053422" z3="3.13977536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51498889" y3="0.13774995" z3="3.81325914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98282527" y3="-0.01608183" z3="2.11576748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23970963" y3="-1.12776303" z3="3.46800535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60350206" y3="-2.03037797" z3="3.38854186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00986939" y3="-1.22580615" z3="2.67573583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96088561" y3="-1.14404262" z3="4.82515665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66320835" y3="-1.99459748" z3="4.82711877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55952924" y3="-0.22242316" z3="4.95775157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10115739" y3="-1.33587391" z3="6.07872523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31364957" y3="-0.42650908" z3="7.63290139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67345569" y3="-1.25393761" z3="8.27065466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31022251" y3="0.48350493" z3="8.2730295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14670009" y3="-0.68994976" z3="7.21921781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7814349" y3="-0.74325288" z3="8.12735584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51611763" y3="0.1823361" z3="6.64379563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36143603" y3="-1.94617494" z3="6.3682785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44225195" y3="-2.03313733" z3="6.13438049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16312544" y3="-1.80893122" z3="5.40511264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1345837" y3="-3.25310757" z3="6.99716314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09571668" y3="-4.0843463" z3="6.30179701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23653977" y3="-3.20818201" z3="7.07980694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47838425" y3="-3.56281135" z3="8.3622085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16618889" y3="-2.82207676" z3="9.11962673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15824778" y3="-4.55608719" z3="8.72612575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58526703" y3="-3.55661071" z3="8.32496711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28785288" y3="-2.38387106" z3="6.74740393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27856087" y3="-0.26937879" z3="6.49292123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07943127" y3="0.54415889" z3="5.78964799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11348537" y3="1.71877438" z3="9.57293721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47119296" y3="1.81947677" z3="10.46840325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.16174465" y3="1.86808752" z3="9.89155377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8543463" y3="2.53483849" z3="8.87536023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91815567" y3="0.35975973" z3="8.90236018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25091562" y3="-0.44266978" z3="9.58734622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55809612" y3="0.30414698" z3="8.00497391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47762353" y3="0.08011349" z3="8.46580632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.40595096" y3="-0.96069327" z3="8.09572998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7868533" y3="0.15125506" z3="9.32690968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01557176" y3="1.04518483" z3="7.37275741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77389478" y3="1.41740799" z3="6.47618643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13604597" y3="1.67759598" z3="7.64759719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1524,1.4267,3.2278;-4.0279,1.4201,2.5508;-2.5089,2.2774,2.9365;-3.5306,1.6152,4.2487;-2.3889,.1053,3.1398;-1.515,.1377,3.8133;-1.9828,-.0161,2.1158;-3.2397,-1.1278,3.468;-2.6035,-2.0304,3.3885;-4.0099,-1.2258,2.6757;-3.9609,-1.144,4.8252;-4.6632,-1.9946,4.8271;-4.5595,-.2224,4.9578;-3.1012,-1.3359,6.0787;-1.3136,-.4265,7.6329;-1.6735,-1.2539,8.2707;-1.3102,.4835,8.273;.1467,-.6899,7.2192;.7814,-.7433,8.1274;.5161,.1823,6.6438;.3614,-1.9462,6.3683;1.4423,-2.0331,6.1344;-.1631,-1.8089,5.4051;-.1346,-3.2531,6.9972;.0957,-4.0843,6.3018;-1.2365,-3.2082,7.0798;.4784,-3.5628,8.3622;.1662,-2.8221,9.1196;.1582,-4.5561,8.7261;1.5853,-3.5566,8.325;-3.2879,-2.3839,6.7474;-2.2786,-.2694,6.4929;-2.0794,.5442,5.7896;-6.1135,1.7188,9.5729;-5.4712,1.8195,10.4684;-7.1617,1.8681,9.8916;-5.8543,2.5348,8.8754;-5.9182,.3598,8.9024;-6.2509,-.4427,9.5873;-6.5581,.3041,8.005;-4.4776,.0801,8.4658;-4.406,-.9607,8.0957;-3.7869,.1513,9.3269;-4.0156,1.0452,7.3728;-4.7739,1.4174,6.4762;-3.136,1.6776,7.6476;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726136112043</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">0.003973784005 0.000443538853 0.024194718716 0.008505395528</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">-0.007205183 -0.001138270 -0.000319324 0.000078723 0.000431507 0.000912888 0.001158475 0.001769186 0.002580869 0.003847554 0.004380508 0.004764433 0.005522375 0.006146680 0.006866684 0.007438525 0.008123939 0.008958385 0.009676874 0.010105283 0.011040152 0.014005613 0.014951098 0.017662447 0.020213626 0.024516991 0.025314466 0.028819316 0.030202665 0.032591650 0.033960796 0.038866203 0.041630159 0.043297161 0.044191856 0.045317479 0.048266841 0.049839930 0.050182319 0.051162718 0.051882312 0.052880455 0.053742399 0.056730872 0.057919442 0.058386659 0.060402148 0.061590944 0.062283987 0.067381678 0.070431152 0.074392841 0.077076094 0.078266879 0.078732315 0.081894247 0.083057925 0.087821033 0.089382407 0.092807512 0.097137704 0.101084987 0.104064497 0.106281440 0.108486813 0.111270135 0.114213966 0.115784435 0.118383217 0.120555606 0.130978136 0.139558740 0.143780787 0.148466042 0.151554079 0.163337826 0.165040888 0.170491766 0.173486688 0.177322279 0.179129991 0.183640452 0.195982350 0.212083188 0.214831806 0.223839986 0.227294744 0.242245391 0.258846503 0.264418812 0.321835530 0.328323310 0.354993738 0.403059527 0.417856650 0.453918737 0.500734195 0.531761016 0.556621541 0.596808833 0.648352387 0.663728672 0.688919006 0.745010666 0.746340608 0.754262548 0.756104959 0.758692946 0.765597324 0.785031079 0.788595678 0.799388419 0.801424435 0.805259293 0.819871630 0.820280686 0.825859755 0.850727252 0.852383830 0.857722553 0.867163330 0.892005733 0.895026601 0.897244182 0.903540916 0.916950631 0.920762181 0.924535602 0.958753968 0.980889536 1.311859571 1.487579583</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16282982" y3="1.41854129" z3="3.22366786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.0427255" y3="1.4011285" z3="2.55247417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52761185" y3="2.27213695" z3="2.92282042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53554435" y3="1.61062888" z3="4.24590338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39053786" y3="0.10224063" z3="3.13929947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5171834" y3="0.14275174" z3="3.81241926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98404377" y3="-0.01966964" z3="2.11610433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23290852" y3="-1.13542664" z3="3.47170976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5901779" y3="-2.03394826" z3="3.399256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00036109" y3="-1.24325927" z3="2.67787443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9570068" y3="-1.14924018" z3="4.82719084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65808708" y3="-2.00104659" z3="4.8308208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55818157" y3="-0.22858832" z3="4.95501161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09959151" y3="-1.33598833" z3="6.08339998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31344845" y3="-0.42449962" z3="7.63726537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67519575" y3="-1.25138402" z3="8.27559122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31426646" y3="0.48695726" z3="8.27598021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14885628" y3="-0.68530042" z3="7.22927505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.78006684" y3="-0.74414749" z3="8.13966614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51973697" y3="0.1902572" z3="6.66114711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3640447" y3="-1.93683217" z3="6.37183188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4472054" y3="-2.02822516" z3="6.14294494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15510396" y3="-1.79148538" z3="5.40678596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.139962" y3="-3.24615608" z3="6.98963023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08940998" y3="-4.07034791" z3="6.28811096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24124404" y3="-3.19971376" z3="7.07048593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47063603" y3="-3.56824527" z3="8.35252699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1646678" y3="-2.8298195" z3="9.11470515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14214841" y3="-4.56104385" z3="8.70958075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57805706" y3="-3.57081767" z3="8.31557673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29337817" y3="-2.37928222" z3="6.75884984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27338133" y3="-0.27171675" z3="6.49226963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07346786" y3="0.54059827" z3="5.78750286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11078832" y3="1.71519056" z3="9.58089435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.48029581" y3="1.79662621" z3="10.48694631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.16094006" y3="1.87028397" z3="9.88825416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8333179" y3="2.5378954" z3="8.89955494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91868984" y3="0.36508306" z3="8.89263807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25925065" y3="-0.44499002" z3="9.56589081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55117716" y3="0.32583303" z3="7.99063685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47569374" y3="0.08654774" z3="8.46234976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.39625412" y3="-0.95498724" z3="8.09023994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78895802" y3="0.16131859" z3="9.3280675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00979886" y3="1.05091459" z3="7.37298883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.76896525" y3="1.42414869" z3="6.47557643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.12842953" y3="1.67753543" z3="7.64617103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1628,1.4185,3.2237;-4.0427,1.4011,2.5525;-2.5276,2.2721,2.9228;-3.5355,1.6106,4.2459;-2.3905,.1022,3.1393;-1.5172,.1428,3.8124;-1.984,-.0197,2.1161;-3.2329,-1.1354,3.4717;-2.5902,-2.0339,3.3993;-4.0004,-1.2433,2.6779;-3.957,-1.1492,4.8272;-4.6581,-2.001,4.8308;-4.5582,-.2286,4.955;-3.0996,-1.336,6.0834;-1.3134,-.4245,7.6373;-1.6752,-1.2514,8.2756;-1.3143,.487,8.276;.1489,-.6853,7.2293;.7801,-.7441,8.1397;.5197,.1903,6.6611;.364,-1.9368,6.3718;1.4472,-2.0282,6.1429;-.1551,-1.7915,5.4068;-.14,-3.2462,6.9896;.0894,-4.0703,6.2881;-1.2412,-3.1997,7.0705;.4706,-3.5682,8.3525;.1647,-2.8298,9.1147;.1421,-4.561,8.7096;1.5781,-3.5708,8.3156;-3.2934,-2.3793,6.7588;-2.2734,-.2717,6.4923;-2.0735,.5406,5.7875;-6.1108,1.7152,9.5809;-5.4803,1.7966,10.4869;-7.1609,1.8703,9.8883;-5.8333,2.5379,8.8996;-5.9187,.3651,8.8926;-6.2593,-.445,9.5659;-6.5512,.3258,7.9906;-4.4757,.0865,8.4623;-4.3963,-.955,8.0902;-3.789,.1613,9.3281;-4.0098,1.0509,7.373;-4.769,1.4241,6.4756;-3.1284,1.6775,7.6462;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726123117998</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">0.003636807615 0.000606300654 0.023692809717 0.008512318255</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">-0.007366581 -0.000372908 -0.000144421 0.000091591 0.000811123 0.000914983 0.001162951 0.001824482 0.002636356 0.003848297 0.004385201 0.004764810 0.005524420 0.006150873 0.006868159 0.007439917 0.008122396 0.008958623 0.009676092 0.010108523 0.011041135 0.014023205 0.014955058 0.017700593 0.020215028 0.024518641 0.025314518 0.028858717 0.030203253 0.032605880 0.033960881 0.038866609 0.041636204 0.043297038 0.044197018 0.045317496 0.048335234 0.049840086 0.050185837 0.051169218 0.051940038 0.052879537 0.053745288 0.056746004 0.057961934 0.058386094 0.060401502 0.061600815 0.062284122 0.067615260 0.070439225 0.074394753 0.077077474 0.078267186 0.078734921 0.082062132 0.083071806 0.087822435 0.089380837 0.092839755 0.097140344 0.101087048 0.104091285 0.106286142 0.108487737 0.111272259 0.114234704 0.115785083 0.118382098 0.120584213 0.130978843 0.139572270 0.143849024 0.148483373 0.151558124 0.163349009 0.165044604 0.170493803 0.173492243 0.177325136 0.179170406 0.183640559 0.195980526 0.212097659 0.214829246 0.223872648 0.227326841 0.242261323 0.258850142 0.264426662 0.321834061 0.328335942 0.354993471 0.403068346 0.417892924 0.453924182 0.500765709 0.531996256 0.556621412 0.596882276 0.648459062 0.664507044 0.688966404 0.745019534 0.746343355 0.754277587 0.756131770 0.758693487 0.765610186 0.785051584 0.788603543 0.799437806 0.801512291 0.805647681 0.819872744 0.820303361 0.825859583 0.850727646 0.852431471 0.857728814 0.867162704 0.892008635 0.895046966 0.897245828 0.903540615 0.916951220 0.920794838 0.924587446 0.958754427 0.980890112 1.312880165 1.487671322</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1476164" y3="1.41232295" z3="3.22165642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02106705" y3="1.39990103" z3="2.54197688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.5049589" y3="2.26255159" z3="2.92727967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52908868" y3="1.60584703" z3="4.24043064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38155026" y3="0.09192647" z3="3.14386022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51206414" y3="0.12868388" z3="3.82237914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96935242" y3="-0.03350064" z3="2.12310964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23233393" y3="-1.14063473" z3="3.47306052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5946613" y3="-2.04281794" z3="3.4019205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99817476" y3="-1.24366096" z3="2.67721899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95962753" y3="-1.15047572" z3="4.82691134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66284952" y3="-2.00033601" z3="4.8298668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55793537" y3="-0.22779736" z3="4.95351568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10394693" y3="-1.33859707" z3="6.08370206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32234776" y3="-0.42725602" z3="7.6418451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67974435" y3="-1.26024186" z3="8.27290428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.32678608" y3="0.47899565" z3="8.28716584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14114319" y3="-0.67994626" z3="7.23236317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77180396" y3="-0.74173749" z3="8.14278968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50997503" y3="0.2003278" z3="6.66926982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36335446" y3="-1.92585432" z3="6.3680772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44620997" y3="-2.00931208" z3="6.13870621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15614832" y3="-1.77833667" z3="5.40373145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13379017" y3="-3.24114475" z3="6.97878503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09935894" y3="-4.06243323" z3="6.27335287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23589814" y3="-3.19925122" z3="7.05972745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47610901" y3="-3.56781091" z3="8.34097751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16312582" y3="-2.83644482" z3="9.10673919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15403643" y3="-4.56501864" z3="8.69141756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58345898" y3="-3.56270997" z3="8.30615324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29196974" y3="-2.38565391" z3="6.7538395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28425026" y3="-0.27125951" z3="6.49872708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08316146" y3="0.54156775" z3="5.79470645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.1047034" y3="1.72662887" z3="9.5842311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.46292018" y3="1.81274353" z3="10.48126231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15201728" y3="1.88506525" z3="9.90145433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83580252" y3="2.54536983" z3="8.893691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92234751" y3="0.37039916" z3="8.90316805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26305723" y3="-0.43339088" z3="9.58183974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56231687" y3="0.32758079" z3="8.0050439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48515023" y3="0.08103446" z3="8.46463254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.41994693" y3="-0.95933066" z3="8.09141871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79314401" y3="0.14555287" z3="9.32563942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01815571" y3="1.04479115" z3="7.37321199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77534587" y3="1.4175691" z3="6.47454942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.1383134" y3="1.6765507" z3="7.64957859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1476,1.4123,3.2217;-4.0211,1.3999,2.542;-2.505,2.2626,2.9273;-3.5291,1.6058,4.2404;-2.3816,.0919,3.1439;-1.5121,.1287,3.8224;-1.9694,-.0335,2.1231;-3.2323,-1.1406,3.4731;-2.5947,-2.0428,3.4019;-3.9982,-1.2437,2.6772;-3.9596,-1.1505,4.8269;-4.6628,-2.0003,4.8299;-4.5579,-.2278,4.9535;-3.1039,-1.3386,6.0837;-1.3223,-.4273,7.6418;-1.6797,-1.2602,8.2729;-1.3268,.479,8.2872;.1411,-.6799,7.2324;.7718,-.7417,8.1428;.51,.2003,6.6693;.3634,-1.9259,6.3681;1.4462,-2.0093,6.1387;-.1561,-1.7783,5.4037;-.1338,-3.2411,6.9788;.0994,-4.0624,6.2734;-1.2359,-3.1993,7.0597;.4761,-3.5678,8.341;.1631,-2.8364,9.1067;.154,-4.565,8.6914;1.5835,-3.5627,8.3062;-3.292,-2.3857,6.7538;-2.2843,-.2713,6.4987;-2.0832,.5416,5.7947;-6.1047,1.7266,9.5842;-5.4629,1.8127,10.4813;-7.152,1.8851,9.9015;-5.8358,2.5454,8.8937;-5.9223,.3704,8.9032;-6.2631,-.4334,9.5818;-6.5623,.3276,8.005;-4.4852,.081,8.4646;-4.4199,-.9593,8.0914;-3.7931,.1456,9.3256;-4.0182,1.0448,7.3732;-4.7753,1.4176,6.4745;-3.1383,1.6766,7.6496;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726142289072</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">0.000959104503 0.000238398042 0.028810036681 0.008518302130</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">-0.007400662 -0.000372127 0.000081030 0.000405956 0.000641442 0.000954443 0.001155844 0.001802258 0.002644501 0.003850507 0.004362245 0.004764599 0.005522806 0.006145292 0.006867501 0.007427291 0.008126126 0.008957729 0.009675532 0.010094357 0.011040735 0.014052180 0.014952439 0.017686526 0.020221624 0.024522604 0.025322603 0.028857200 0.030206518 0.032617590 0.033961183 0.038875578 0.041638263 0.043297283 0.044198558 0.045315045 0.048375850 0.049840516 0.050184919 0.051174690 0.051971560 0.052881793 0.053744783 0.056753899 0.058002555 0.058387637 0.060400365 0.061600415 0.062285466 0.067645514 0.070441574 0.074404338 0.077077077 0.078270621 0.078737753 0.082101953 0.083080187 0.087828830 0.089389841 0.092852511 0.097140513 0.101088620 0.104125255 0.106291745 0.108488453 0.111278213 0.114246953 0.115785343 0.118383252 0.120614976 0.130978689 0.139578099 0.143852967 0.148483282 0.151558212 0.163350249 0.165045351 0.170495079 0.173496558 0.177340080 0.179178558 0.183645935 0.195993595 0.212112164 0.214834503 0.223901929 0.227405011 0.242277276 0.258866257 0.264502715 0.321838231 0.328339035 0.354995700 0.403074883 0.417893382 0.453927093 0.500772597 0.532077541 0.556626327 0.596922649 0.648521542 0.664610832 0.688998918 0.745046432 0.746345663 0.754280051 0.756158853 0.758694108 0.765633251 0.785061171 0.788613056 0.799441994 0.801540080 0.805641829 0.819878125 0.820346775 0.825862401 0.850760384 0.852510137 0.857752933 0.867179379 0.892017042 0.895060429 0.897246013 0.903546677 0.916958266 0.920801777 0.924619395 0.958769429 0.980925034 1.313118460 1.487677250</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.12908325" y3="1.40750703" z3="3.21526202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.99686884" y3="1.40353088" z3="2.52829483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.47673471" y3="2.25254834" z3="2.92758208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51766762" y3="1.603004" z3="4.23103078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37320295" y3="0.08071742" z3="3.14192867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50619815" y3="0.11106995" z3="3.82417985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95759233" y3="-0.04900215" z3="2.12295602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23526297" y3="-1.14462116" z3="3.4691996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60522357" y3="-2.05234133" z3="3.398348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00144002" y3="-1.24092802" z3="2.67275474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96357036" y3="-1.14850494" z3="4.82272478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.67101028" y3="-1.99506504" z3="4.82643155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55726389" y3="-0.22266348" z3="4.94842927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10813259" y3="-1.33955749" z3="6.0791317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33036152" y3="-0.42761663" z3="7.64249435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68604023" y3="-1.26368711" z3="8.27148704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33744682" y3="0.47674516" z3="8.29065774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13399674" y3="-0.67409859" z3="7.23355552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76395023" y3="-0.7345109" z3="8.14456304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.49942432" y3="0.2084243" z3="6.67242536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36297491" y3="-1.91762757" z3="6.3679553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44752827" y3="-1.99798815" z3="6.14192549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15353068" y3="-1.77021118" z3="5.40192158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13032334" y3="-3.23640852" z3="6.9746142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11233703" y3="-4.05325587" z3="6.26899095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23218612" y3="-3.20175122" z3="7.04981085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47446172" y3="-3.56199522" z3="8.33939663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15432036" y3="-2.83276034" z3="9.10477447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15495622" y3="-4.56126725" z3="8.68726279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58191983" y3="-3.55202239" z3="8.30993169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29077253" y3="-2.39079349" z3="6.74292344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29377399" y3="-0.26854939" z3="6.50071937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09088478" y3="0.54371082" z3="5.79644846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09456301" y3="1.7281294" z3="9.59904603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44200078" y3="1.81237128" z3="10.48868079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13767044" y3="1.8890269" z3="9.93026436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83094747" y3="2.54643525" z3="8.9066393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92473374" y3="0.37258499" z3="8.91460305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26125995" y3="-0.43173758" z3="9.59673817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57405365" y3="0.33221047" z3="8.02273968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49205522" y3="0.07600509" z3="8.46119882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43826548" y3="-0.96256213" z3="8.08300968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79267398" y3="0.13195683" z3="9.31620319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02607136" y3="1.03904348" z3="7.36870995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78737973" y3="1.40910608" z3="6.47031422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15359213" y3="1.67785571" z3="7.64962883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1291,1.4075,3.2153;-3.9969,1.4035,2.5283;-2.4767,2.2525,2.9276;-3.5177,1.603,4.231;-2.3732,.0807,3.1419;-1.5062,.1111,3.8242;-1.9576,-.049,2.123;-3.2353,-1.1446,3.4692;-2.6052,-2.0523,3.3983;-4.0014,-1.2409,2.6728;-3.9636,-1.1485,4.8227;-4.671,-1.9951,4.8264;-4.5573,-.2227,4.9484;-3.1081,-1.3396,6.0791;-1.3304,-.4276,7.6425;-1.686,-1.2637,8.2715;-1.3374,.4767,8.2907;.134,-.6741,7.2336;.764,-.7345,8.1446;.4994,.2084,6.6724;.363,-1.9176,6.368;1.4475,-1.998,6.1419;-.1535,-1.7702,5.4019;-.1303,-3.2364,6.9746;.1123,-4.0533,6.269;-1.2322,-3.2018,7.0498;.4745,-3.562,8.3394;.1543,-2.8328,9.1048;.155,-4.5613,8.6873;1.5819,-3.552,8.3099;-3.2908,-2.3908,6.7429;-2.2938,-.2685,6.5007;-2.0909,.5437,5.7964;-6.0946,1.7281,9.599;-5.442,1.8124,10.4887;-7.1377,1.889,9.9303;-5.8309,2.5464,8.9066;-5.9247,.3726,8.9146;-6.2613,-.4317,9.5967;-6.5741,.3322,8.0227;-4.4921,.076,8.4612;-4.4383,-.9626,8.083;-3.7927,.132,9.3162;-4.0261,1.039,7.3687;-4.7874,1.4091,6.4703;-3.1536,1.6779,7.6496;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726145172526</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">0.002805366834 0.000356894008 0.025850591640 0.008531158622</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">-0.007513740 -0.000163983 0.000011321 0.000437675 0.000705361 0.000982779 0.001162727 0.001820286 0.002639949 0.003820722 0.004239123 0.004763243 0.005524446 0.006147232 0.006837688 0.007435003 0.008127864 0.008942961 0.009677676 0.010088029 0.011040547 0.014061203 0.014958860 0.017686282 0.020219162 0.024531645 0.025322836 0.028857091 0.030211525 0.032632877 0.033961259 0.038895585 0.041630489 0.043297007 0.044204218 0.045320202 0.048411671 0.049843780 0.050184939 0.051187004 0.052033899 0.052890328 0.053744693 0.056756271 0.058030951 0.058388568 0.060403479 0.061603966 0.062284913 0.067657771 0.070457589 0.074407892 0.077081980 0.078275641 0.078751604 0.082109617 0.083081226 0.087826912 0.089416652 0.092852576 0.097141627 0.101091811 0.104148159 0.106296785 0.108488898 0.111283775 0.114262241 0.115786828 0.118384241 0.120632489 0.130979844 0.139580970 0.143867731 0.148484928 0.151557935 0.163352500 0.165044679 0.170498223 0.173495116 0.177369131 0.179194747 0.183651849 0.195995525 0.212100936 0.214840616 0.223911618 0.227460919 0.242288803 0.258867031 0.264575348 0.321841191 0.328337871 0.354995129 0.403076478 0.417896083 0.453928853 0.500778979 0.532092668 0.556641473 0.596977992 0.648584664 0.664617310 0.689012304 0.745053004 0.746346790 0.754291061 0.756184519 0.758695066 0.765656304 0.785071832 0.788621894 0.799447655 0.801565939 0.805676785 0.819882248 0.820372153 0.825863497 0.850773278 0.852576206 0.857758568 0.867187332 0.892024939 0.895062994 0.897246364 0.903548540 0.916960596 0.920806858 0.924634869 0.958766413 0.980924105 1.313533482 1.487681900</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13134914" y3="1.41169887" z3="3.21078761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.99889439" y3="1.40956212" z3="2.52352548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.47932358" y3="2.25825207" z3="2.92641466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52032985" y3="1.60337072" z3="4.22709601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37478074" y3="0.08577704" z3="3.1331191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50749423" y3="0.11481966" z3="3.81485246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.95997754" y3="-0.04035171" z3="2.11338686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23521392" y3="-1.14142386" z3="3.45714668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60413368" y3="-2.0478959" z3="3.382129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00204167" y3="-1.23573197" z3="2.6610471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96237327" y3="-1.1514779" z3="4.81121724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66700325" y3="-2.00033545" z3="4.81268763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55996556" y3="-0.22846788" z3="4.93873641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10786876" y3="-1.34219525" z3="6.06895651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33499545" y3="-0.42881032" z3="7.63656883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.692735" y3="-1.26485064" z3="8.26372574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34729208" y3="0.47577388" z3="8.28418831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13233611" y3="-0.67424852" z3="7.23650369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75725713" y3="-0.73133937" z3="8.15123573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50041561" y3="0.20727676" z3="6.67430897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36825831" y3="-1.92001894" z3="6.3756656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45276157" y3="-1.99675816" z3="6.15600554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14369431" y3="-1.77667192" z3="5.40669732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12731956" y3="-3.23684509" z3="6.98399318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11899667" y3="-4.05941092" z3="6.28357938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23092429" y3="-3.20091903" z3="7.05232375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46794171" y3="-3.55608447" z3="8.3545542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13875183" y3="-2.8256624" z3="9.11469218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14919843" y3="-4.5552465" z3="8.70321918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57536257" y3="-3.54179825" z3="8.33427354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29510343" y3="-2.3919029" z3="6.73524825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.29151611" y3="-0.2738149" z3="6.48898714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09073472" y3="0.54175898" z3="5.78780247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.07770253" y3="1.72548466" z3="9.61503614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.41615019" y3="1.80155847" z3="10.49858023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.11672135" y3="1.89037503" z3="9.95594177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81624768" y3="2.54607354" z3="8.92393511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92044617" y3="0.37130406" z3="8.92349637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25437658" y3="-0.43305345" z3="9.60546837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57881618" y3="0.33799068" z3="8.03791575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49448313" y3="0.07118449" z3="8.45521701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44696438" y3="-0.96583053" z3="8.07354027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78620381" y3="0.12170387" z3="9.30222401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03876325" y3="1.03807317" z3="7.36177234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.8005463" y3="1.40387911" z3="6.46480336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16276265" y3="1.67568527" z3="7.63528173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1313,1.4117,3.2108;-3.9989,1.4096,2.5235;-2.4793,2.2583,2.9264;-3.5203,1.6034,4.2271;-2.3748,.0858,3.1331;-1.5075,.1148,3.8149;-1.96,-.0404,2.1134;-3.2352,-1.1414,3.4571;-2.6041,-2.0479,3.3821;-4.002,-1.2357,2.661;-3.9624,-1.1515,4.8112;-4.667,-2.0003,4.8127;-4.56,-.2285,4.9387;-3.1079,-1.3422,6.069;-1.335,-.4288,7.6366;-1.6927,-1.2649,8.2637;-1.3473,.4758,8.2842;.1323,-.6742,7.2365;.7573,-.7313,8.1512;.5004,.2073,6.6743;.3683,-1.92,6.3757;1.4528,-1.9968,6.156;-.1437,-1.7767,5.4067;-.1273,-3.2368,6.984;.119,-4.0594,6.2836;-1.2309,-3.2009,7.0523;.4679,-3.5561,8.3546;.1388,-2.8257,9.1147;.1492,-4.5552,8.7032;1.5754,-3.5418,8.3343;-3.2951,-2.3919,6.7352;-2.2915,-.2738,6.489;-2.0907,.5418,5.7878;-6.0777,1.7255,9.615;-5.4162,1.8016,10.4986;-7.1167,1.8904,9.9559;-5.8162,2.5461,8.9239;-5.9204,.3713,8.9235;-6.2544,-.4331,9.6055;-6.5788,.338,8.0379;-4.4945,.0712,8.4552;-4.447,-.9658,8.0735;-3.7862,.1217,9.3022;-4.0388,1.0381,7.3618;-4.8005,1.4039,6.4648;-3.1628,1.6757,7.6353;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726140751814</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">0.001541735873 0.000323643929 0.024254403258 0.008647111688</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">-0.007415266 -0.000110798 0.000012130 0.000415592 0.000702662 0.000986564 0.001165576 0.001817742 0.002639845 0.003820491 0.004234633 0.004763792 0.005531759 0.006147468 0.006837647 0.007432715 0.008128256 0.008944474 0.009675958 0.010087002 0.011041486 0.014074677 0.014980636 0.017698952 0.020229621 0.024548630 0.025323414 0.028870361 0.030216439 0.032646635 0.033961723 0.038902190 0.041632028 0.043298583 0.044214180 0.045321894 0.048438126 0.049848969 0.050185751 0.051195044 0.052099112 0.052893904 0.053745027 0.056757535 0.058062491 0.058390138 0.060404765 0.061602786 0.062284432 0.067694615 0.070459045 0.074409703 0.077085265 0.078278146 0.078752005 0.082128059 0.083081368 0.087829437 0.089419633 0.092855072 0.097141619 0.101095534 0.104154389 0.106298634 0.108489092 0.111286776 0.114274026 0.115786887 0.118385501 0.120633323 0.130979791 0.139581357 0.143895861 0.148490746 0.151559057 0.163353780 0.165044965 0.170500945 0.173495891 0.177397130 0.179217751 0.183656101 0.195998049 0.212105530 0.214841344 0.223916185 0.227456628 0.242292797 0.258868202 0.264591838 0.321854247 0.328341864 0.354995137 0.403089078 0.417919286 0.453931317 0.500779586 0.532167579 0.556664066 0.597026563 0.648659247 0.664779853 0.689028749 0.745060558 0.746346690 0.754324681 0.756213597 0.758695052 0.765669824 0.785098919 0.788641383 0.799465692 0.801648237 0.805716058 0.819882258 0.820389050 0.825863569 0.850782505 0.852575833 0.857758098 0.867193900 0.892040351 0.895066841 0.897246700 0.903548054 0.916960750 0.920818536 0.924636777 0.958771791 0.980948588 1.313665710 1.487682048</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1393023" y3="1.4165684" z3="3.21521988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00671729" y3="1.41560922" z3="2.52792693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.49083573" y3="2.2676425" z3="2.93667955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52912767" y3="1.60035666" z3="4.23253459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37715754" y3="0.09434924" z3="3.12908411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5086165" y3="0.12340801" z3="3.80931436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96361382" y3="-0.02424459" z3="2.10787583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23142461" y3="-1.1388039" z3="3.44764888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59521556" y3="-2.04150278" z3="3.3699415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99634109" y3="-1.23397412" z3="2.64985453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96114585" y3="-1.15907112" z3="4.80024961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66005253" y3="-2.01254655" z3="4.79653521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5659163" y3="-0.24078665" z3="4.92799467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10858564" y3="-1.3493631" z3="6.06017012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33810545" y3="-0.43407882" z3="7.63035571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69819161" y3="-1.26956263" z3="8.25795983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.35625335" y3="0.47265605" z3="8.27601528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13158418" y3="-0.67588333" z3="7.23824431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75309715" y3="-0.72837242" z3="8.15561372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.49825964" y3="0.20501288" z3="6.67523906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37184607" y3="-1.92387554" z3="6.38217515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45881818" y3="-2.00365816" z3="6.16759951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13600747" y3="-1.78345222" z3="5.41051456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12519407" y3="-3.23929594" z3="6.99313692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12963558" y3="-4.06147143" z3="6.29776302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22831727" y3="-3.20816513" z3="7.05402399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46424323" y3="-3.54999678" z3="8.36832677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.12822277" y3="-2.81749666" z3="9.12398747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14942804" y3="-4.5493519" z3="8.71977334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57183729" y3="-3.52997259" z3="8.35279301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29916819" y3="-2.39787476" z3="6.72733106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28686903" y3="-0.28489006" z3="6.47606621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0893826" y3="0.53349012" z3="5.77785332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.06148831" y3="1.72645713" z3="9.62725094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.39189579" y3="1.79428553" z3="10.50595741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.09591068" y3="1.89842928" z3="9.97771712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79859008" y3="2.54818881" z3="8.93816586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92119587" y3="0.37478964" z3="8.92835968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2526949" y3="-0.43118067" z3="9.61051039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58790422" y3="0.34916481" z3="8.049122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.4999351" y3="0.07053083" z3="8.44551122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45550485" y3="-0.96519715" z3="8.05524551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7837883" y3="0.11556227" z3="9.28811928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05041087" y3="1.04132629" z3="7.35610941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.81218005" y3="1.40434325" z3="6.45936604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16790047" y3="1.67235431" z3="7.62065138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1393,1.4166,3.2152;-4.0067,1.4156,2.5279;-2.4908,2.2676,2.9367;-3.5291,1.6004,4.2325;-2.3772,.0943,3.1291;-1.5086,.1234,3.8093;-1.9636,-.0242,2.1079;-3.2314,-1.1388,3.4476;-2.5952,-2.0415,3.3699;-3.9963,-1.234,2.6499;-3.9611,-1.1591,4.8002;-4.6601,-2.0125,4.7965;-4.5659,-.2408,4.928;-3.1086,-1.3494,6.0602;-1.3381,-.4341,7.6304;-1.6982,-1.2696,8.258;-1.3563,.4727,8.276;.1316,-.6759,7.2382;.7531,-.7284,8.1556;.4983,.205,6.6752;.3718,-1.9239,6.3822;1.4588,-2.0037,6.1676;-.136,-1.7835,5.4105;-.1252,-3.2393,6.9931;.1296,-4.0615,6.2978;-1.2283,-3.2082,7.054;.4642,-3.55,8.3683;.1282,-2.8175,9.124;.1494,-4.5494,8.7198;1.5718,-3.53,8.3528;-3.2992,-2.3979,6.7273;-2.2869,-.2849,6.4761;-2.0894,.5335,5.7779;-6.0615,1.7265,9.6273;-5.3919,1.7943,10.506;-7.0959,1.8984,9.9777;-5.7986,2.5482,8.9382;-5.9212,.3748,8.9284;-6.2527,-.4312,9.6105;-6.5879,.3492,8.0491;-4.4999,.0705,8.4455;-4.4555,-.9652,8.0552;-3.7838,.1156,9.2881;-4.0504,1.0413,7.3561;-4.8122,1.4043,6.4594;-3.1679,1.6724,7.6207;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726134161997</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">0.001963188186 0.000334480831 0.026540110672 0.008520620723</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">-0.007514804 -0.000118199 0.000012182 0.000462734 0.000719811 0.000978014 0.001172747 0.001818147 0.002677637 0.003818896 0.004244772 0.004765698 0.005538324 0.006149061 0.006840943 0.007433675 0.008131211 0.008944657 0.009675146 0.010089408 0.011041888 0.014119799 0.014998136 0.017724690 0.020244126 0.024566675 0.025325855 0.028916091 0.030217556 0.032658536 0.033963149 0.038907768 0.041632158 0.043301169 0.044224078 0.045322526 0.048467916 0.049852547 0.050185369 0.051199063 0.052171449 0.052895424 0.053745979 0.056757695 0.058085766 0.058391496 0.060407087 0.061602526 0.062284255 0.067794825 0.070463222 0.074411618 0.077088317 0.078279633 0.078752106 0.082139622 0.083081936 0.087833548 0.089426053 0.092857255 0.097141612 0.101101464 0.104155305 0.106299153 0.108489718 0.111287710 0.114284884 0.115787302 0.118389880 0.120636905 0.130980771 0.139581167 0.143919278 0.148508640 0.151563196 0.163361303 0.165045824 0.170510383 0.173497044 0.177432966 0.179231961 0.183656532 0.196003932 0.212108699 0.214842472 0.223925213 0.227457281 0.242317237 0.258868954 0.264597762 0.321894808 0.328345821 0.355000942 0.403099796 0.417926577 0.453931235 0.500782030 0.532211757 0.556682865 0.597075821 0.648749252 0.664913863 0.689036358 0.745066780 0.746346286 0.754357858 0.756243615 0.758695247 0.765683051 0.785105204 0.788655569 0.799475283 0.801724325 0.805764346 0.819881588 0.820424951 0.825863825 0.850789074 0.852576210 0.857758880 0.867200006 0.892041301 0.895067769 0.897248829 0.903548752 0.916961671 0.920819025 0.924638822 0.958781443 0.980948086 1.313751403 1.487928739</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13442174" y3="1.41156775" z3="3.21511866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00268041" y3="1.40876135" z3="2.52883503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48428759" y3="2.25954416" z3="2.9310582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52259894" y3="1.60164249" z3="4.23193963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.3755539" y3="0.0870856" z3="3.1353053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50762946" y3="0.11690855" z3="3.81625819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96143659" y3="-0.03715143" z3="2.11507608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23349538" y3="-1.14213115" z3="3.45866268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60032276" y3="-2.04722002" z3="3.38422694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99928509" y3="-1.23798256" z3="2.66178734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96193959" y3="-1.15419981" z3="4.81197751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66493221" y3="-2.00433053" z3="4.81231812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5615046" y3="-0.23236551" z3="4.93843948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1077701" y3="-1.34448433" z3="6.07025629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33332751" y3="-0.43112776" z3="7.63634711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69145092" y3="-1.26690572" z3="8.26425216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34657093" y3="0.47439049" z3="8.28323458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13412446" y3="-0.67532861" z3="7.23686626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.75918994" y3="-0.73252751" z3="8.15147859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50101853" y3="0.20664856" z3="6.67545697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3691278" y3="-1.92053393" z3="6.3752795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45447381" y3="-1.9995443" z3="6.15515877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14309837" y3="-1.77611983" z3="5.40658351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12645052" y3="-3.23777305" z3="6.98318945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12077646" y3="-4.05796796" z3="6.28205976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22929716" y3="-3.20361298" z3="7.05197436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47090817" y3="-3.55731245" z3="8.35273035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14291589" y3="-2.82727955" z3="9.11387807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.15381061" y3="-4.55690038" z3="8.70148335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57836309" y3="-3.542232" z3="8.33014782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29596808" y3="-2.39363484" z3="6.73709832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28818459" y3="-0.27803422" z3="6.48735679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0893692" y3="0.53841806" z3="5.78701715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.07901398" y3="1.72800449" z3="9.61391724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4184359" y3="1.80217865" z3="10.49851646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.11782222" y3="1.89518367" z3="9.95380302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81458724" y3="2.54864183" z3="8.92408778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92457581" y3="0.37463477" z3="8.92117514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25953943" y3="-0.4304315" z3="9.6023212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5824637" y3="0.34316437" z3="8.03546195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49809223" y3="0.07402645" z3="8.45317579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44890884" y3="-0.96287468" z3="8.06864306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7902038" y3="0.12387248" z3="9.30163865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04109616" y3="1.0421522" z3="7.36298849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.80093888" y3="1.40871784" z3="6.46507496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.16142373" y3="1.67491908" z3="7.63423217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1344,1.4116,3.2151;-4.0027,1.4088,2.5288;-2.4843,2.2595,2.9311;-3.5226,1.6016,4.2319;-2.3756,.0871,3.1353;-1.5076,.1169,3.8163;-1.9614,-.0372,2.1151;-3.2335,-1.1421,3.4587;-2.6003,-2.0472,3.3842;-3.9993,-1.238,2.6618;-3.9619,-1.1542,4.812;-4.6649,-2.0043,4.8123;-4.5615,-.2324,4.9384;-3.1078,-1.3445,6.0703;-1.3333,-.4311,7.6363;-1.6915,-1.2669,8.2643;-1.3466,.4744,8.2832;.1341,-.6753,7.2369;.7592,-.7325,8.1515;.501,.2066,6.6755;.3691,-1.9205,6.3753;1.4545,-1.9995,6.1552;-.1431,-1.7761,5.4066;-.1265,-3.2378,6.9832;.1208,-4.058,6.2821;-1.2293,-3.2036,7.052;.4709,-3.5573,8.3527;.1429,-2.8273,9.1139;.1538,-4.5569,8.7015;1.5784,-3.5422,8.3301;-3.296,-2.3936,6.7371;-2.2882,-.278,6.4874;-2.0894,.5384,5.787;-6.079,1.728,9.6139;-5.4184,1.8022,10.4985;-7.1178,1.8952,9.9538;-5.8146,2.5486,8.9241;-5.9246,.3746,8.9212;-6.2595,-.4304,9.6023;-6.5825,.3432,8.0355;-4.4981,.074,8.4532;-4.4489,-.9629,8.0686;-3.7902,.1239,9.3016;-4.0411,1.0422,7.363;-4.8009,1.4087,6.4651;-3.1614,1.6749,7.6342;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726146085524</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">0.000754728693 0.000106512955 0.023802913574 0.008519743665</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">-0.007358698 -0.000420208 0.000019086 0.000123331 0.000509653 0.000820814 0.001118566 0.001767373 0.002603643 0.003672284 0.004104964 0.004760364 0.005532772 0.006149900 0.006792412 0.007403813 0.008130939 0.008879625 0.009673214 0.010047790 0.011022732 0.014203334 0.015022110 0.017687996 0.020251760 0.024618801 0.025300538 0.029013951 0.030229661 0.032703620 0.033966803 0.038944176 0.041522668 0.043305638 0.044235126 0.045319687 0.048554697 0.049862012 0.050183643 0.051214698 0.052427484 0.052910236 0.053746332 0.056757837 0.058123530 0.058390818 0.060400114 0.061600751 0.062284551 0.067925667 0.070456908 0.074408105 0.077107846 0.078284378 0.078750326 0.082157771 0.083082231 0.087828776 0.089456204 0.092830703 0.097140715 0.101115931 0.104148570 0.106298398 0.108492528 0.111291823 0.114324263 0.115787534 0.118402894 0.120642395 0.130979797 0.139577872 0.143916059 0.148534270 0.151564952 0.163368303 0.165041874 0.170531987 0.173468780 0.177526667 0.179272566 0.183647940 0.196001289 0.212084704 0.214840480 0.223850287 0.227437808 0.242319846 0.258869386 0.264536340 0.321944719 0.328356318 0.354999217 0.403091672 0.417922720 0.453904560 0.500783575 0.532239585 0.556730231 0.597194859 0.648911163 0.664992224 0.689061741 0.745083507 0.746344557 0.754306435 0.756326216 0.758694669 0.765729069 0.785115634 0.788684089 0.799486417 0.801862320 0.805779515 0.819869191 0.820497343 0.825863871 0.850818604 0.852575355 0.857757516 0.867221276 0.892023372 0.895046550 0.897249795 0.903554524 0.916961825 0.920815682 0.924630191 0.958661912 0.980921939 1.313860757 1.488109117</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14963142" y3="1.41299002" z3="3.22996594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02110745" y3="1.40491239" z3="2.54751667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.5080905" y3="2.26769805" z3="2.94582721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53494165" y3="1.5965856" z3="4.24917662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37947735" y3="0.09556842" z3="3.14238587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5102299" y3="0.13002839" z3="3.82130882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96669955" y3="-0.02049325" z3="2.12070367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22548168" y3="-1.14299903" z3="3.46237807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58265441" y3="-2.04131831" z3="3.38839619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98843463" y3="-1.24581767" z3="2.66344756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95692348" y3="-1.16473761" z3="4.81394307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65331833" y3="-2.02041187" z3="4.81083243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56448541" y3="-0.24805978" z3="4.93993643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10508445" y3="-1.35106088" z3="6.07481597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33014586" y3="-0.43790653" z3="7.63821404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68776569" y3="-1.27483934" z3="8.26425886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34573552" y3="0.46648167" z3="8.28624187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13808743" y3="-0.68009859" z3="7.23922417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7634681" y3="-0.73938543" z3="8.15348916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50502928" y3="0.20330443" z3="6.67931338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37289157" y3="-1.92253689" z3="6.37378261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45625429" y3="-1.99730075" z3="6.15054096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14298423" y3="-1.77615191" z3="5.40744251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12061963" y3="-3.24073988" z3="6.98007219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12083622" y3="-4.06227083" z3="6.27630396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22441636" y3="-3.20402195" z3="7.05429354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48281564" y3="-3.56378019" z3="8.34613711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15541622" y3="-2.83790355" z3="9.11071549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.17010365" y3="-4.56555913" z3="8.69252682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59020175" y3="-3.5449105" z3="8.31963507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2994718" y3="-2.3975623" z3="6.74746841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28176126" y3="-0.28764542" z3="6.48663842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08588942" y3="0.53121122" z3="5.78850035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.08093145" y3="1.74225414" z3="9.60298048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.41955655" y3="1.81525263" z3="10.48694444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.11840442" y3="1.91639148" z3="9.9425544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81243547" y3="2.55939284" z3="8.91047178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93363449" y3="0.38572188" z3="8.91371344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27441955" y3="-0.41461448" z3="9.59634279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5903492" y3="0.35725866" z3="8.0280511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50814608" y3="0.07662163" z3="8.44914289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.462959" y3="-0.95961254" z3="8.06095204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80171149" y3="0.11880354" z3="9.29943441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04502341" y3="1.04647217" z3="7.36424435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79711611" y3="1.41595753" z3="6.46311112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15903573" y3="1.66928815" z3="7.63451159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1496,1.413,3.23;-4.0211,1.4049,2.5475;-2.5081,2.2677,2.9458;-3.5349,1.5966,4.2492;-2.3795,.0956,3.1424;-1.5102,.13,3.8213;-1.9667,-.0205,2.1207;-3.2255,-1.143,3.4624;-2.5827,-2.0413,3.3884;-3.9884,-1.2458,2.6634;-3.9569,-1.1647,4.8139;-4.6533,-2.0204,4.8108;-4.5645,-.2481,4.9399;-3.1051,-1.3511,6.0748;-1.3301,-.4379,7.6382;-1.6878,-1.2748,8.2643;-1.3457,.4665,8.2862;.1381,-.6801,7.2392;.7635,-.7394,8.1535;.505,.2033,6.6793;.3729,-1.9225,6.3738;1.4563,-1.9973,6.1505;-.143,-1.7762,5.4074;-.1206,-3.2407,6.9801;.1208,-4.0623,6.2763;-1.2244,-3.204,7.0543;.4828,-3.5638,8.3461;.1554,-2.8379,9.1107;.1701,-4.5656,8.6925;1.5902,-3.5449,8.3196;-3.2995,-2.3976,6.7475;-2.2818,-.2876,6.4866;-2.0859,.5312,5.7885;-6.0809,1.7423,9.603;-5.4196,1.8153,10.4869;-7.1184,1.9164,9.9426;-5.8124,2.5594,8.9105;-5.9336,.3857,8.9137;-6.2744,-.4146,9.5963;-6.5903,.3573,8.0281;-4.5081,.0766,8.4491;-4.463,-.9596,8.061;-3.8017,.1188,9.2994;-4.045,1.0465,7.3642;-4.7971,1.416,6.4631;-3.159,1.6693,7.6345;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726132197385</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">0.002433208302 0.000479466518 0.029126738259 0.008514859797</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">-0.007079809 -0.000760934 0.000108493 0.000283965 0.000649332 0.000895357 0.001201529 0.001780881 0.002622306 0.003666358 0.004102507 0.004759876 0.005527290 0.006150313 0.006807102 0.007405526 0.008154948 0.008901770 0.009678775 0.010052161 0.011024159 0.014216080 0.015050343 0.017690008 0.020252237 0.024665909 0.025297062 0.029012845 0.030246617 0.032725030 0.033967289 0.038983110 0.041536235 0.043305718 0.044282291 0.045326930 0.048575657 0.049872235 0.050189366 0.051222573 0.052528034 0.052968328 0.053767276 0.056756816 0.058126102 0.058391727 0.060416806 0.061647347 0.062295828 0.067928094 0.070456791 0.074410058 0.077111913 0.078288976 0.078769534 0.082157452 0.083086134 0.087851379 0.089524752 0.092838094 0.097140676 0.101123286 0.104158551 0.106310924 0.108503218 0.111303724 0.114348851 0.115788614 0.118405545 0.120641045 0.130980436 0.139577510 0.143919026 0.148532072 0.151568116 0.163371348 0.165046613 0.170558868 0.173468058 0.177599598 0.179283965 0.183652726 0.196020331 0.212089517 0.214841077 0.223846862 0.227466885 0.242321905 0.258882891 0.264635490 0.321991742 0.328359766 0.354999637 0.403108467 0.417968740 0.453910542 0.500783571 0.532260181 0.556810438 0.597332979 0.649078910 0.665102433 0.689071034 0.745097081 0.746345058 0.754331617 0.756398438 0.758694783 0.765774290 0.785151780 0.788706095 0.799492864 0.802005129 0.805883811 0.819874570 0.820583846 0.825866548 0.850843554 0.852580820 0.857773805 0.867239680 0.892032598 0.895047517 0.897256464 0.903556487 0.916976553 0.920821951 0.924640585 0.958663823 0.980939346 1.314583502 1.488431744</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16319886" y3="1.42267748" z3="3.23324353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.03669927" y3="1.41253541" z3="2.55380844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52513227" y3="2.2791078" z3="2.9471774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54539883" y3="1.60443066" z3="4.25383985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38985337" y3="0.10737449" z3="3.14188355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51720136" y3="0.14418054" z3="3.81663109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98133681" y3="-0.00741279" z3="2.11816629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23133345" y3="-1.1336968" z3="3.4644575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58684204" y3="-2.03041476" z3="3.385521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99743507" y3="-1.23668213" z3="2.66880134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95813949" y3="-1.15994864" z3="4.8186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65363582" y3="-2.01602251" z3="4.81466131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56502857" y3="-0.24361916" z3="4.95081906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10266265" y3="-1.34968877" z3="6.07572642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32473527" y3="-0.43772788" z3="7.63911275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68354253" y3="-1.27198132" z3="8.26887585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33424815" y3="0.46860625" z3="8.28490973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14134588" y3="-0.68576218" z3="7.23669471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76837693" y3="-0.74380673" z3="8.14991622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50899263" y3="0.19469758" z3="6.67401523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37118041" y3="-1.93240493" z3="6.37606243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45630109" y3="-2.01449847" z3="6.1514359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14494311" y3="-1.7883572" z3="5.40926867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12265848" y3="-3.24824713" z3="6.98830217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11974379" y3="-4.0681252" z3="6.28670008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2244078" y3="-3.21332568" z3="7.06300862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48362556" y3="-3.56664055" z3="8.35429012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16108399" y3="-2.8349328" z3="9.11672001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16898077" y3="-4.56588863" z3="8.70633228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59093182" y3="-3.55129306" z3="8.32421929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2889247" y3="-2.39817732" z3="6.74240964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28219809" y3="-0.28279208" z3="6.49208104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08061691" y3="0.53087212" z3="5.78963116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.08800426" y3="1.74125506" z3="9.58190726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.42829963" y3="1.82898164" z3="10.4661768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.12810822" y3="1.90826515" z3="9.91882679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82685677" y3="2.55351073" z3="8.88134504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92733535" y3="0.38007114" z3="8.90635988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26530998" y3="-0.4182838" z3="9.59452642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57978046" y3="0.33771347" z3="8.01659315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49690974" y3="0.07516694" z3="8.45204613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44783822" y3="-0.96227162" z3="8.06935457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79661093" y3="0.12359752" z3="9.30689726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02773112" y3="1.03961271" z3="7.36391728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78458238" y3="1.41062967" z3="6.46335385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.14699176" y3="1.66917201" z3="7.63926115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1632,1.4227,3.2332;-4.0367,1.4125,2.5538;-2.5251,2.2791,2.9472;-3.5454,1.6044,4.2538;-2.3899,.1074,3.1419;-1.5172,.1442,3.8166;-1.9813,-.0074,2.1182;-3.2313,-1.1337,3.4645;-2.5868,-2.0304,3.3855;-3.9974,-1.2367,2.6688;-3.9581,-1.1599,4.8186;-4.6536,-2.016,4.8147;-4.565,-.2436,4.9508;-3.1027,-1.3497,6.0757;-1.3247,-.4377,7.6391;-1.6835,-1.272,8.2689;-1.3342,.4686,8.2849;.1413,-.6858,7.2367;.7684,-.7438,8.1499;.509,.1947,6.674;.3712,-1.9324,6.3761;1.4563,-2.0145,6.1514;-.1449,-1.7884,5.4093;-.1227,-3.2482,6.9883;.1197,-4.0681,6.2867;-1.2244,-3.2133,7.063;.4836,-3.5666,8.3543;.1611,-2.8349,9.1167;.169,-4.5659,8.7063;1.5909,-3.5513,8.3242;-3.2889,-2.3982,6.7424;-2.2822,-.2828,6.4921;-2.0806,.5309,5.7896;-6.088,1.7413,9.5819;-5.4283,1.829,10.4662;-7.1281,1.9083,9.9188;-5.8269,2.5535,8.8813;-5.9273,.3801,8.9064;-6.2653,-.4183,9.5945;-6.5798,.3377,8.0166;-4.4969,.0752,8.452;-4.4478,-.9623,8.0694;-3.7966,.1236,9.3069;-4.0277,1.0396,7.3639;-4.7846,1.4106,6.4634;-3.147,1.6692,7.6393;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726134507979</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">0.003897731854 0.000506279814 0.025542651586 0.008508533489</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">-0.007179469 -0.000289060 0.000105608 0.000297854 0.000641008 0.000869163 0.001169014 0.001789364 0.002650290 0.003662221 0.004100921 0.004760458 0.005526137 0.006149945 0.006798049 0.007407383 0.008160234 0.008899969 0.009686430 0.010050708 0.011023225 0.014224285 0.015079512 0.017688225 0.020274953 0.024724520 0.025296582 0.029016006 0.030250259 0.032741833 0.033968756 0.039019136 0.041538896 0.043308280 0.044325784 0.045339914 0.048597876 0.049885883 0.050196387 0.051227978 0.052616345 0.053035005 0.053790106 0.056756816 0.058132633 0.058392229 0.060419569 0.061683586 0.062297170 0.067925939 0.070462664 0.074408013 0.077112814 0.078291412 0.078774733 0.082157397 0.083089229 0.087876113 0.089565808 0.092836618 0.097140975 0.101131189 0.104165097 0.106316299 0.108510423 0.111311779 0.114365206 0.115793204 0.118415749 0.120640442 0.130982051 0.139577151 0.143918080 0.148532138 0.151574354 0.163391007 0.165048931 0.170582984 0.173471502 0.177705414 0.179299920 0.183657840 0.196024287 0.212087757 0.214840219 0.223847739 0.227469723 0.242331830 0.258880877 0.264662724 0.322105904 0.328362451 0.355012041 0.403120904 0.417983057 0.453910623 0.500783383 0.532262589 0.556875005 0.597461566 0.649265305 0.665110101 0.689078734 0.745102603 0.746345268 0.754337533 0.756439617 0.758694969 0.765810204 0.785166730 0.788738331 0.799498009 0.802166013 0.805905444 0.819874109 0.820685341 0.825866840 0.850846176 0.852591032 0.857791616 0.867257212 0.892035988 0.895046475 0.897258423 0.903558931 0.916978513 0.920821315 0.924644003 0.958662977 0.980945787 1.315579643 1.488734666</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16662972" y3="1.42769644" z3="3.23008651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04422032" y3="1.41620861" z3="2.55557992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52958111" y3="2.28295576" z3="2.93790903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5432847" y3="1.61222337" z3="4.25244416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.39456481" y3="0.11152159" z3="3.13802573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.52087557" y3="0.14772779" z3="3.8109693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98824205" y3="-0.00483085" z3="2.11393496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23680059" y3="-1.12782891" z3="3.46377759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59481955" y3="-2.02613105" z3="3.3819121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00713447" y3="-1.22921484" z3="2.67197501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95688811" y3="-1.15155157" z3="4.82141151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10774867" y3="-4.08038716" z3="6.29914797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2871648" y3="-2.38972052" z3="6.74603654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.27941726" y3="-0.27426468" z3="6.4933149">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07698266" y3="0.53880149" z3="5.78964559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8390667" y3="2.54281452" z3="8.87551969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91850741" y3="0.36836383" z3="8.90088675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56282417" y3="0.31942051" z3="8.00627262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.42229557" y3="-0.9643755" z3="8.08395123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01562445" y3="1.03836208" z3="7.36513575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77393892" y3="1.41060573" z3="6.46721044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13911473" y3="1.67214282" z3="7.64378327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1666,1.4277,3.2301;-4.0442,1.4162,2.5556;-2.5296,2.283,2.9379;-3.5433,1.6122,4.2524;-2.3946,.1115,3.138;-1.5209,.1477,3.811;-1.9882,-.0048,2.1139;-3.2368,-1.1278,3.4638;-2.5948,-2.0261,3.3819;-4.0071,-1.2292,2.672;-3.9569,-1.1516,4.8214;-4.6558,-2.0053,4.8218;-4.56,-.2331,4.9569;-3.0978,-1.3421,6.0759;-1.3177,-.4314,7.6365;-1.6773,-1.2617,8.2699;-1.32,.4763,8.2794;.1453,-.6889,7.229;.7756,-.7432,8.1403;.5152,.1863,6.6583;.3684,-1.9418,6.375;1.4506,-2.0249,6.147;-.1507,-1.8028,5.4092;-.1281,-3.2521,6.9964;.1077,-4.0804,6.2991;-1.2309,-3.2097,7.0735;.4777,-3.566,8.3637;.1594,-2.8299,9.1223;.157,-4.5613,8.7214;1.5851,-3.5584,8.3331;-3.2872,-2.3897,6.746;-2.2794,-.2743,6.4933;-2.077,.5388,5.7896;-6.0994,1.7287,9.5741;-5.45,1.8237,10.4647;-7.1442,1.8863,9.9006;-5.8391,2.5428,8.8755;-5.9185,.3684,8.9009;-6.2554,-.4315,9.5867;-6.5628,.3194,8.0063;-4.4826,.0756,8.4575;-4.4223,-.9644,8.084;-3.7881,.1373,9.316;-4.0156,1.0384,7.3651;-4.7739,1.4106,6.4672;-3.1391,1.6721,7.6438;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726136424295</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">0.002499234003 0.000407585259 0.023870306169 0.008506109399</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">-0.007044549 -0.000207775 0.000047568 0.000231921 0.000602652 0.000890082 0.001195980 0.001788209 0.002648109 0.003657566 0.004108025 0.004759852 0.005525428 0.006149655 0.006781830 0.007394492 0.008169320 0.008892695 0.009691953 0.010042772 0.011023003 0.014234564 0.015110924 0.017679197 0.020309168 0.024782084 0.025294929 0.029004810 0.030249472 0.032752619 0.033971879 0.039035864 0.041536757 0.043313469 0.044352253 0.045340061 0.048609649 0.049898046 0.050209246 0.051229357 0.052667154 0.053080020 0.053808974 0.056756696 0.058119575 0.058392092 0.060418442 0.061704881 0.062290936 0.067929849 0.070424630 0.074402966 0.077111259 0.078291629 0.078775701 0.082142054 0.083093786 0.087886558 0.089595233 0.092833576 0.097141173 0.101139329 0.104176213 0.106319353 0.108521489 0.111317502 0.114375352 0.115800261 0.118423404 0.120645824 0.130986990 0.139574098 0.143913556 0.148523193 0.151586993 0.163391146 0.165050823 0.170594250 0.173475516 0.177760196 0.179313911 0.183656319 0.196025738 0.212088524 0.214832564 0.223850144 0.227457684 0.242380631 0.258846055 0.264650693 0.322245816 0.328361274 0.355004437 0.403129613 0.417989940 0.453910911 0.500792064 0.532264801 0.556922626 0.597495552 0.649388798 0.665060811 0.689098954 0.745110327 0.746346002 0.754381563 0.756470866 0.758695688 0.765825744 0.785176698 0.788746130 0.799499157 0.802232858 0.805874708 0.819877718 0.820785146 0.825869429 0.850849619 0.852602799 0.857806321 0.867290621 0.892038340 0.895041002 0.897266387 0.903575024 0.916977691 0.920814287 0.924638920 0.958665560 0.980985810 1.315804500 1.489237389</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.15275491" y3="1.42664306" z3="3.2268831">
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                        <atom elementType="H" id="a2" x3="-4.02785084" y3="1.41850433" z3="2.54963439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.51003303" y3="2.27757057" z3="2.93493465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53133394" y3="1.61569016" z3="4.24744962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38823632" y3="0.10583119" z3="3.14045317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51522518" y3="0.13937941" z3="3.81484603">
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                        <atom elementType="H" id="a7" x3="-1.98097813" y3="-0.01585421" z3="2.11712711">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23842781" y3="-1.12775104" z3="3.46849597">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60156837" y3="-2.02999494" z3="3.39036021">
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                        <atom elementType="H" id="a10" x3="-4.00766637" y3="-1.22688647" z3="2.67549035">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14586282" y3="-0.68925528" z3="7.21818987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35786353" y3="-1.94647865" z3="6.36823215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13900637" y3="-3.25276958" z3="6.99834372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09185677" y3="-4.08201782" z3="6.30300583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24015616" y3="-3.20906877" z3="7.08112604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.5826899" y3="-3.55764365" z3="8.32360937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28620828" y3="-2.38308139" z3="6.74608806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28055823" y3="-0.26700055" z3="6.49376548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08014695" y3="0.54506344" z3="5.78906714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.11312781" y3="1.71605073" z3="9.57315786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.16257227" y3="1.86483914" z3="9.88899715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85199286" y3="2.53224906" z3="8.87723118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.91545769" y3="0.35796605" z3="8.90144179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.24777945" y3="-0.44578471" z3="9.58572293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55409018" y3="0.30199683" z3="8.00315388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.47374581" y3="0.08028704" z3="8.46640515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.39905573" y3="-0.96100865" z3="8.09641517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78420062" y3="0.15444" z3="9.32904421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01115661" y3="1.04387972" z3="7.37279065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77380465" y3="1.41552638" z3="6.47696933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13353199" y3="1.67881241" z3="7.64778494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1528,1.4266,3.2269;-4.0279,1.4185,2.5496;-2.51,2.2776,2.9349;-3.5313,1.6157,4.2474;-2.3882,.1058,3.1405;-1.5152,.1394,3.8148;-1.981,-.0159,2.1171;-3.2384,-1.1278,3.4685;-2.6016,-2.03,3.3904;-4.0077,-1.2269,2.6755;-3.961,-1.1436,4.8249;-4.663,-1.9943,4.8266;-4.5597,-.2219,4.9569;-3.1016,-1.3349,6.0786;-1.314,-.4245,7.6329;-1.6741,-1.251,8.2722;-1.3094,.4865,8.2719;.1459,-.6893,7.2182;.7816,-.743,8.1256;.5148,.1825,6.6429;.3579,-1.9465,6.3682;1.4398,-2.0376,6.1331;-.1672,-1.8093,5.4053;-.139,-3.2528,6.9983;.0919,-4.082,6.303;-1.2402,-3.2091,7.0811;.4756,-3.5617,8.3626;.1663,-2.8192,9.12;.154,-4.554,8.7276;1.5827,-3.5576,8.3236;-3.2862,-2.3831,6.7461;-2.2806,-.267,6.4938;-2.0801,.5451,5.7891;-6.1131,1.7161,9.5732;-5.4738,1.8162,10.4708;-7.1626,1.8648,9.889;-5.852,2.5322,8.8772;-5.9155,.358,8.9014;-6.2478,-.4458,9.5857;-6.5541,.302,8.0032;-4.4737,.0803,8.4664;-4.3991,-.961,8.0964;-3.7842,.1544,9.329;-4.0112,1.0439,7.3728;-4.7738,1.4155,6.477;-3.1335,1.6788,7.6478;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726135103912</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">0.002029649301 0.000357831867 0.027890435012 0.008602926724</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">-0.006659201 -0.001418697 0.000028126 0.000086258 0.000374139 0.000881346 0.001182591 0.001802451 0.002662618 0.003579597 0.004045606 0.004757950 0.005484908 0.006152487 0.006764000 0.007412285 0.008162692 0.008852852 0.009696801 0.010038221 0.011024365 0.014228062 0.015130360 0.017667438 0.020329140 0.024830689 0.025307142 0.028986391 0.030264729 0.032807280 0.033977147 0.039037458 0.041531966 0.043318665 0.044414063 0.045340657 0.048673706 0.049917217 0.050226326 0.051238226 0.052770503 0.053322053 0.053892998 0.056785863 0.058139666 0.058391549 0.060418921 0.061750142 0.062300357 0.068185345 0.070406040 0.074398490 0.077107906 0.078288732 0.078769869 0.082295850 0.083124289 0.087907480 0.089602631 0.092990351 0.097144040 0.101181555 0.104223175 0.106339241 0.108570372 0.111331259 0.114479375 0.115801355 0.118426791 0.120692514 0.130989920 0.139582704 0.144116212 0.148502765 0.151610725 0.163401429 0.165052756 0.170608795 0.173475920 0.177793979 0.179485578 0.183647121 0.196050332 0.212110333 0.214848451 0.223827885 0.227472560 0.242570836 0.258913047 0.264639580 0.322396488 0.328381958 0.355005505 0.403214620 0.418137281 0.453925131 0.500815330 0.532416260 0.557027101 0.597731063 0.649735703 0.665338011 0.689149000 0.745131140 0.746349277 0.754512777 0.756616202 0.758700935 0.765876230 0.785259158 0.788804996 0.799552933 0.802576605 0.806201711 0.819881095 0.820907512 0.825871131 0.850913089 0.852711702 0.857825830 0.867299438 0.892056807 0.895129042 0.897289494 0.903579588 0.916993948 0.920824540 0.924654549 0.958657683 0.980994800 1.317781223 1.489846421</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16212039" y3="1.42781856" z3="3.218474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.04026918" y3="1.41093746" z3="2.54493236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52676463" y3="2.28237099" z3="2.92089225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53793221" y3="1.61742336" z3="4.24005733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38833755" y3="0.11223137" z3="3.13351579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51544666" y3="0.15261107" z3="3.80773212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98026145" y3="-0.00827114" z3="2.11042838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23042751" y3="-1.12641967" z3="3.46319816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58706936" y3="-2.02448332" z3="3.38958936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99717696" y3="-1.23355415" z3="2.66871976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95559271" y3="-1.14286501" z3="4.81807987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6561955" y3="-1.99507981" z3="4.81985518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55665785" y3="-0.22251172" z3="4.94967269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.09879733" y3="-1.33057752" z3="6.07365928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31434771" y3="-0.41720397" z3="7.62910408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67598536" y3="-1.23978678" z3="8.27130446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.30758956" y3="0.49572276" z3="8.26425941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.1445142" y3="-0.68846121" z3="7.2164322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77915556" y3="-0.73931659" z3="8.12476093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51750481" y3="0.17921774" z3="6.63616728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35438359" y3="-1.95003441" z3="6.37218265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.43454978" y3="-2.04279633" z3="6.14077543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16785467" y3="-1.81465041" z3="5.40757661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.14946495" y3="-3.25114513" z3="7.00613139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.07784983" y3="-4.08725945" z3="6.31511301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.25180537" y3="-3.20001701" z3="7.08617552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45787439" y3="-3.55791719" z3="8.37405401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15121583" y3="-2.80962868" z3="9.12577634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.12615542" y3="-4.54539948" z3="8.74403601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.56492845" y3="-3.56342573" z3="8.33903575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28863493" y3="-2.37615243" z3="6.74620238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28006743" y3="-0.26146557" z3="6.48923537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07764564" y3="0.54882336" z3="5.78280783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10446865" y3="1.70255126" z3="9.58573617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.47036106" y3="1.79299291" z3="10.48754755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.15584407" y3="1.84910968" z3="9.89648872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83927664" y3="2.52582374" z3="8.89910387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.90292401" y3="0.3504848" z3="8.9026805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.2349342" y3="-0.45936128" z3="9.57918882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5398597" y3="0.30107578" z3="8.00259222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.46083222" y3="0.0792617" z3="8.46671156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.38387979" y3="-0.96134088" z3="8.10067903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.7708" y3="0.1576656" z3="9.32590478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00655428" y3="1.04163311" z3="7.36718296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.7734249" y3="1.4093632" z3="6.4746832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.13249624" y3="1.68246266" z3="7.63945169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1621,1.4278,3.2185;-4.0403,1.4109,2.5449;-2.5268,2.2824,2.9209;-3.5379,1.6174,4.2401;-2.3883,.1122,3.1335;-1.5154,.1526,3.8077;-1.9803,-.0083,2.1104;-3.2304,-1.1264,3.4632;-2.5871,-2.0245,3.3896;-3.9972,-1.2336,2.6687;-3.9556,-1.1429,4.8181;-4.6562,-1.9951,4.8199;-4.5567,-.2225,4.9497;-3.0988,-1.3306,6.0737;-1.3143,-.4172,7.6291;-1.676,-1.2398,8.2713;-1.3076,.4957,8.2643;.1445,-.6885,7.2164;.7792,-.7393,8.1248;.5175,.1792,6.6362;.3544,-1.95,6.3722;1.4345,-2.0428,6.1408;-.1679,-1.8147,5.4076;-.1495,-3.2511,7.0061;.0778,-4.0873,6.3151;-1.2518,-3.2,7.0862;.4579,-3.5579,8.3741;.1512,-2.8096,9.1258;.1262,-4.5454,8.744;1.5649,-3.5634,8.339;-3.2886,-2.3762,6.7462;-2.2801,-.2615,6.4892;-2.0776,.5488,5.7828;-6.1045,1.7026,9.5857;-5.4704,1.793,10.4875;-7.1558,1.8491,9.8965;-5.8393,2.5258,8.8991;-5.9029,.3505,8.9027;-6.2349,-.4594,9.5792;-6.5399,.3011,8.0026;-4.4608,.0793,8.4667;-4.3839,-.9613,8.1007;-3.7708,.1577,9.3259;-4.0066,1.0416,7.3672;-4.7734,1.4094,6.4747;-3.1325,1.6825,7.6395;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726115201343</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">0.003848188796 0.000571277439 0.027299746291 0.008510586976</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">-0.006659998 -0.000188984 0.000032876 0.000108542 0.000667226 0.000881150 0.001182734 0.001808260 0.002662881 0.003580288 0.004048086 0.004758980 0.005484789 0.006152156 0.006762428 0.007413593 0.008161158 0.008854192 0.009697506 0.010038241 0.011025039 0.014232536 0.015132261 0.017676466 0.020338168 0.024833153 0.025319377 0.029026382 0.030265535 0.032817338 0.033980597 0.039039861 0.041533443 0.043321313 0.044417389 0.045342439 0.048692128 0.049922141 0.050225944 0.051238834 0.052790767 0.053387484 0.053918764 0.056789608 0.058146640 0.058390639 0.060419442 0.061753743 0.062300149 0.068289844 0.070405366 0.074397912 0.077107464 0.078287927 0.078769159 0.082310667 0.083124289 0.087910572 0.089607806 0.093021174 0.097145135 0.101203037 0.104226255 0.106344233 0.108583785 0.111333482 0.114511076 0.115802870 0.118434681 0.120694458 0.130990114 0.139580592 0.144183990 0.148525114 0.151621976 0.163401294 0.165053031 0.170615670 0.173476532 0.177812569 0.179543251 0.183646096 0.196055412 0.212111280 0.214846811 0.223825899 0.227484523 0.242649679 0.258916328 0.264643872 0.322444106 0.328401779 0.355014591 0.403283537 0.418202065 0.453935313 0.500815900 0.532438643 0.557044674 0.597841274 0.649923330 0.665592093 0.689182353 0.745131189 0.746348975 0.754522045 0.756706110 0.758701520 0.765915657 0.785296525 0.788848747 0.799579638 0.802826443 0.806622933 0.819882834 0.820972030 0.825871157 0.850953710 0.852729877 0.857828135 0.867306709 0.892058577 0.895132038 0.897292861 0.903578682 0.917000554 0.920827131 0.924662406 0.958688872 0.980996594 1.318911027 1.490009971</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.15525406" y3="1.42544852" z3="3.22313035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.0300577" y3="1.41504558" z3="2.54530452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.51480211" y3="2.27839375" z3="2.93190396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53514702" y3="1.61290262" z3="4.24360503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38669098" y3="0.10695045" z3="3.13662924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51475612" y3="0.14245776" z3="3.8121465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.97771189" y3="-0.01283656" z3="2.11385603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23361062" y3="-1.12927409" z3="3.46275528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59379486" y3="-2.02951929" z3="3.38562105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00119974" y3="-1.2306598" z3="2.66837949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.958385" y3="-1.147594" z3="4.81794256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65882996" y3="-1.9998085" z3="4.81810997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55957737" y3="-0.22739821" z3="4.94972412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1015877" y3="-1.33753942" z3="6.07366426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31980142" y3="-0.42506422" z3="7.6326237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67977983" y3="-1.25296013" z3="8.26942743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.31920844" y3="0.48483863" z3="8.2727607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14190006" y3="-0.68634528" z3="7.22264911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77439484" y3="-0.73920795" z3="8.13238576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51147136" y3="0.18648708" z3="6.64879931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3599821" y3="-1.942578" z3="6.37251605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44246674" y3="-2.03066156" z3="6.14239255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16081162" y3="-1.8055536" z3="5.40727803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13789075" y3="-3.25000228" z3="6.999372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09686134" y3="-4.07950992" z3="6.30469866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23982514" y3="-3.2071137" z3="7.07730672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.46990277" y3="-3.559364" z3="8.3665915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15548993" y3="-2.81842945" z3="9.12275748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.14753983" y3="-4.55222636" z3="8.72913426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.57716736" y3="-3.55428459" z3="8.33364387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28843185" y3="-2.38537964" z3="6.74221779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28331367" y3="-0.26884267" z3="6.49084329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.0817521" y3="0.5435285" z3="5.78651761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09828458" y3="1.71727241" z3="9.58599631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4521867" y3="1.80846351" z3="10.479432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.14429527" y3="1.87155481" z3="9.90965643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83659152" y3="2.53565292" z3="8.89264761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9137348" y3="0.36116387" z3="8.90652616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.24717536" y3="-0.44333006" z3="9.58894422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55817947" y3="0.31380928" z3="8.01195838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.4772199" y3="0.07624742" z3="8.46097456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.41117953" y3="-0.96394295" z3="8.08806733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.78176748" y3="0.1435348" z3="9.3185461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01696442" y3="1.0398687" z3="7.36650273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.7802158" y3="1.40925419" z3="6.47075503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.14113035" y3="1.67700767" z3="7.64119323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1553,1.4254,3.2231;-4.0301,1.415,2.5453;-2.5148,2.2784,2.9319;-3.5351,1.6129,4.2436;-2.3867,.107,3.1366;-1.5148,.1425,3.8121;-1.9777,-.0128,2.1139;-3.2336,-1.1293,3.4628;-2.5938,-2.0295,3.3856;-4.0012,-1.2307,2.6684;-3.9584,-1.1476,4.8179;-4.6588,-1.9998,4.8181;-4.5596,-.2274,4.9497;-3.1016,-1.3375,6.0737;-1.3198,-.4251,7.6326;-1.6798,-1.253,8.2694;-1.3192,.4848,8.2728;.1419,-.6863,7.2226;.7744,-.7392,8.1324;.5115,.1865,6.6488;.36,-1.9426,6.3725;1.4425,-2.0307,6.1424;-.1608,-1.8056,5.4073;-.1379,-3.25,6.9994;.0969,-4.0795,6.3047;-1.2398,-3.2071,7.0773;.4699,-3.5594,8.3666;.1555,-2.8184,9.1228;.1475,-4.5522,8.7291;1.5772,-3.5543,8.3336;-3.2884,-2.3854,6.7422;-2.2833,-.2688,6.4908;-2.0818,.5435,5.7865;-6.0983,1.7173,9.586;-5.4522,1.8085,10.4794;-7.1443,1.8716,9.9097;-5.8366,2.5357,8.8926;-5.9137,.3612,8.9065;-6.2472,-.4433,9.5889;-6.5582,.3138,8.012;-4.4772,.0762,8.461;-4.4112,-.9639,8.0881;-3.7818,.1435,9.3185;-4.017,1.0399,7.3665;-4.7802,1.4093,6.4708;-3.1411,1.677,7.6412;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726141492461</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">0.000454070530 0.000073197065 0.023543514478 0.008497425272</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">-0.006674765 -0.000162597 0.000030175 0.000162669 0.000694202 0.000877326 0.001180823 0.001805833 0.002660154 0.003580083 0.004044766 0.004757793 0.005480064 0.006152797 0.006763643 0.007413346 0.008158720 0.008853148 0.009697164 0.010032393 0.011024762 0.014232665 0.015128146 0.017672759 0.020340184 0.024829689 0.025320041 0.029038214 0.030271567 0.032830834 0.033981412 0.039038792 0.041534153 0.043321385 0.044434399 0.045342602 0.048698928 0.049923392 0.050226640 0.051242433 0.052797263 0.053424194 0.053948034 0.056793213 0.058149719 0.058391769 0.060419976 0.061760158 0.062305603 0.068321239 0.070410227 0.074402388 0.077106421 0.078289025 0.078769725 0.082332106 0.083127227 0.087922418 0.089612002 0.093038835 0.097145400 0.101215061 0.104233680 0.106347789 0.108594743 0.111334780 0.114537041 0.115803001 0.118438519 0.120706255 0.130990260 0.139583261 0.144211936 0.148535460 0.151627554 0.163403014 0.165053648 0.170619724 0.173477097 0.177813620 0.179571805 0.183648554 0.196075738 0.212115535 0.214849781 0.223836695 0.227520264 0.242686384 0.258918517 0.264661005 0.322463958 0.328404493 0.355020667 0.403302136 0.418254821 0.453945198 0.500825093 0.532460237 0.557059181 0.597894499 0.649981048 0.665626615 0.689186705 0.745140277 0.746350211 0.754537697 0.756748824 0.758702666 0.765925250 0.785314395 0.788876056 0.799591673 0.802908772 0.806708190 0.819882790 0.820985934 0.825872084 0.850998211 0.852789727 0.857834280 0.867307437 0.892060740 0.895139714 0.897297132 0.903579930 0.917003254 0.920834911 0.924672981 0.958699576 0.981004256 1.319333449 1.490114160</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1402535" y3="1.41678615" z3="3.22329644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.01143602" y3="1.41253711" z3="2.54061729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4922683" y3="2.26534266" z3="2.93586716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52441984" y3="1.60685836" z3="4.24166447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38028375" y3="0.09303286" z3="3.1410777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51067463" y3="0.12345145" z3="3.81981047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96854689" y3="-0.03064888" z3="2.11993102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23638897" y3="-1.1370311" z3="3.46614456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60269327" y3="-2.04173706" z3="3.39061638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00375812" y3="-1.23361555" z3="2.67087393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96206307" y3="-1.14933507" z3="4.8208835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66583617" y3="-1.99893007" z3="4.82274508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55999265" y3="-0.22670207" z3="4.94994391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10527402" y3="-1.34016724" z3="6.07678181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32535356" y3="-0.42919038" z3="7.63752328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68295033" y3="-1.26236892" z3="8.26874938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33039809" y3="0.47709994" z3="8.28286454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13838362" y3="-0.68129184" z3="7.22884143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76944962" y3="-0.73823095" z3="8.13934944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50549527" y3="0.19736586" z3="6.66199568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36300221" y3="-1.93015234" z3="6.36951907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44567567" y3="-2.01124692" z3="6.14005371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15757988" y3="-1.78799077" z3="5.40494762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.13027419" y3="-3.24403913" z3="6.98619168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10643844" y3="-4.06820526" z3="6.28514325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23276839" y3="-3.20504538" z3="7.06546597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47938069" y3="-3.56159524" z3="8.35071432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16130963" y3="-2.82839869" z3="9.11287714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1619093" y3="-4.55917897" z3="8.70559075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58670399" y3="-3.55052024" z3="8.3172536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29231543" y3="-2.38910172" z3="6.74451193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28670736" y3="-0.27247116" z3="6.49418283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08630289" y3="0.54181937" z3="5.79175028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09838061" y3="1.72695433" z3="9.58992277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44748711" y3="1.81528682" z3="10.48026105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.14269083" y3="1.885602" z3="9.91797304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83620136" y3="2.54417601" z3="8.89505257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92284211" y3="0.36928114" z3="8.90978744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.25894199" y3="-0.4333409" z3="9.59305189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57024631" y3="0.32529624" z3="8.01692862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.48859643" y3="0.07668395" z3="8.46073177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.42964171" y3="-0.96201679" z3="8.08361984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79134283" y3="0.13563772" z3="9.31694297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02518464" y3="1.0417795" z3="7.36916058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78441373" y3="1.41272731" z3="6.47150033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.14720829" y3="1.6752901" z3="7.64517575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1403,1.4168,3.2233;-4.0114,1.4125,2.5406;-2.4923,2.2653,2.9359;-3.5244,1.6069,4.2417;-2.3803,.093,3.1411;-1.5107,.1235,3.8198;-1.9685,-.0306,2.1199;-3.2364,-1.137,3.4661;-2.6027,-2.0417,3.3906;-4.0038,-1.2336,2.6709;-3.9621,-1.1493,4.8209;-4.6658,-1.9989,4.8227;-4.56,-.2267,4.9499;-3.1053,-1.3402,6.0768;-1.3254,-.4292,7.6375;-1.683,-1.2624,8.2687;-1.3304,.4771,8.2829;.1384,-.6813,7.2288;.7694,-.7382,8.1393;.5055,.1974,6.662;.363,-1.9302,6.3695;1.4457,-2.0112,6.1401;-.1576,-1.788,5.4049;-.1303,-3.244,6.9862;.1064,-4.0682,6.2851;-1.2328,-3.205,7.0655;.4794,-3.5616,8.3507;.1613,-2.8284,9.1129;.1619,-4.5592,8.7056;1.5867,-3.5505,8.3173;-3.2923,-2.3891,6.7445;-2.2867,-.2725,6.4942;-2.0863,.5418,5.7918;-6.0984,1.727,9.5899;-5.4475,1.8153,10.4803;-7.1427,1.8856,9.918;-5.8362,2.5442,8.8951;-5.9228,.3693,8.9098;-6.2589,-.4333,9.5931;-6.5702,.3253,8.0169;-4.4886,.0767,8.4607;-4.4296,-.962,8.0836;-3.7913,.1356,9.3169;-4.0252,1.0418,7.3692;-4.7844,1.4127,6.4715;-3.1472,1.6753,7.6452;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726145871661</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">0.000754103797 0.000184404300 0.023741573135 0.008514929930</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">-0.006624491 0.000006233 0.000083689 0.000202570 0.000724987 0.000909661 0.001182594 0.001787661 0.002562403 0.003542293 0.004021350 0.004755703 0.005478289 0.006141542 0.006729459 0.007392952 0.008149127 0.008820212 0.009699585 0.010025854 0.011020614 0.014225410 0.015062756 0.017656718 0.020343276 0.024797787 0.025305214 0.029040528 0.030247602 0.032832237 0.033981969 0.039019783 0.041525828 0.043320939 0.044437628 0.045335415 0.048697412 0.049919403 0.050221491 0.051241548 0.052798770 0.053419489 0.053935881 0.056790293 0.058140283 0.058392134 0.060420386 0.061741560 0.062302298 0.068321079 0.070400157 0.074405596 0.077109436 0.078290221 0.078760721 0.082342392 0.083127877 0.087923584 0.089611246 0.093027255 0.097145411 0.101212599 0.104210570 0.106353477 0.108594489 0.111331296 0.114537632 0.115803153 0.118440410 0.120719244 0.130989698 0.139582970 0.144215340 0.148534980 0.151625475 0.163402636 0.165051404 0.170620497 0.173468624 0.177817855 0.179576292 0.183643134 0.196067742 0.212086909 0.214850214 0.223796766 0.227535179 0.242680186 0.258904203 0.264637783 0.322467739 0.328404209 0.355019747 0.403247965 0.418200140 0.453920932 0.500831419 0.532462095 0.557052340 0.597899560 0.649986347 0.665632104 0.689184984 0.745142164 0.746349261 0.754509070 0.756748105 0.758702293 0.765924404 0.785313202 0.788881478 0.799592774 0.802895800 0.806730706 0.819869153 0.820967838 0.825871959 0.851008141 0.852827401 0.857830135 0.867305647 0.892054386 0.895123821 0.897296577 0.903580913 0.917004624 0.920838515 0.924663025 0.958682380 0.980992773 1.319356144 1.490134402</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13622965" y3="1.40907263" z3="3.21997167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00686418" y3="1.40504274" z3="2.53680071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48702375" y3="2.25643935" z3="2.93192187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52074951" y3="1.60110748" z3="4.23777545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37785011" y3="0.08435485" z3="3.13993226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50842019" y3="0.11474154" z3="3.81902128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96596327" y3="-0.04101216" z3="2.11890266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23544918" y3="-1.14445108" z3="3.46607875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60247389" y3="-2.04968539" z3="3.39191875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00226501" y3="-1.24115878" z3="2.67026503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96244431" y3="-1.15474966" z3="4.82013222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66621444" y3="-2.00411914" z3="4.82187377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56072508" y3="-0.2320611" z3="4.94628456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10728722" y3="-1.3448367" z3="6.07762541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.3295053" y3="-0.43266257" z3="7.64059062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68653284" y3="-1.26942543" z3="8.26779896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.342134" y3="0.4721252" z3="8.28873383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13759898" y3="-0.67551741" z3="7.23852753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76384607" y3="-0.73593451" z3="8.15215156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50398405" y3="0.20838331" z3="6.67985862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37134897" y3="-1.91763565" z3="6.37209645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4565097" y3="-1.99583419" z3="6.14992648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14243485" y3="-1.76968179" z3="5.40471558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12342492" y3="-3.23711686" z3="6.97591935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.12162109" y3="-4.05449889" z3="6.27084775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22603896" y3="-3.20281795" z3="7.04773691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47720731" y3="-3.56283086" z3="8.34278381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15180773" y3="-2.83551203" z3="9.10759831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16042379" y3="-4.5635165" z3="8.68836265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58463509" y3="-3.54866849" z3="8.31740471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29578305" y3="-2.39288044" z3="6.7457132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28576569" y3="-0.27899665" z3="6.4927906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08656648" y3="0.53639029" z3="5.79141449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.08782558" y3="1.73233809" z3="9.60444795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.43351275" y3="1.80469666" z3="10.49408108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.128872" y3="1.90119806" z3="9.93649331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81739221" y3="2.55269654" z3="8.91660473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93031185" y3="0.37883426" z3="8.91231077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27125719" y3="-0.42590107" z3="9.59054298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58207748" y3="0.34903781" z3="8.02168382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50115218" y3="0.07677753" z3="8.45444416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44965432" y3="-0.96071944" z3="8.07150654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79871268" y3="0.12742472" z3="9.30753093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03666213" y3="1.04411464" z3="7.36667967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79230127" y3="1.41497308" z3="6.46706575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15507405" y3="1.67293219" z3="7.64102073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1362,1.4091,3.22;-4.0069,1.405,2.5368;-2.487,2.2564,2.9319;-3.5207,1.6011,4.2378;-2.3779,.0844,3.1399;-1.5084,.1147,3.819;-1.966,-.041,2.1189;-3.2354,-1.1445,3.4661;-2.6025,-2.0497,3.3919;-4.0023,-1.2412,2.6703;-3.9624,-1.1547,4.8201;-4.6662,-2.0041,4.8219;-4.5607,-.2321,4.9463;-3.1073,-1.3448,6.0776;-1.3295,-.4327,7.6406;-1.6865,-1.2694,8.2678;-1.3421,.4721,8.2887;.1376,-.6755,7.2385;.7638,-.7359,8.1522;.504,.2084,6.6799;.3713,-1.9176,6.3721;1.4565,-1.9958,6.1499;-.1424,-1.7697,5.4047;-.1234,-3.2371,6.9759;.1216,-4.0545,6.2708;-1.226,-3.2028,7.0477;.4772,-3.5628,8.3428;.1518,-2.8355,9.1076;.1604,-4.5635,8.6884;1.5846,-3.5487,8.3174;-3.2958,-2.3929,6.7457;-2.2858,-.279,6.4928;-2.0866,.5364,5.7914;-6.0878,1.7323,9.6044;-5.4335,1.8047,10.4941;-7.1289,1.9012,9.9365;-5.8174,2.5527,8.9166;-5.9303,.3788,8.9123;-6.2713,-.4259,9.5905;-6.5821,.349,8.0217;-4.5012,.0768,8.4544;-4.4497,-.9607,8.0715;-3.7987,.1274,9.3075;-4.0367,1.0441,7.3667;-4.7923,1.415,6.4671;-3.1551,1.6729,7.641;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726146896498</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">0.001620131269 0.000199005908 0.025425040208 0.008440694491</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">-0.006262889 -0.000052439 0.000090227 0.000280239 0.000648492 0.000813763 0.001116714 0.001731827 0.002250335 0.003469807 0.004019351 0.004754147 0.005478047 0.006142285 0.006703763 0.007362610 0.008138986 0.008757159 0.009691953 0.010019114 0.011006676 0.014192974 0.015017099 0.017613060 0.020345786 0.024803359 0.025296566 0.028983356 0.030222040 0.032836964 0.033982339 0.039006463 0.041565211 0.043322389 0.044436633 0.045336528 0.048702693 0.049921523 0.050221935 0.051243129 0.052807189 0.053457508 0.053958579 0.056791182 0.058140820 0.058394121 0.060428672 0.061753502 0.062304480 0.068268583 0.070390786 0.074412603 0.077113111 0.078292671 0.078752777 0.082351995 0.083126291 0.087930806 0.089627755 0.093004707 0.097144616 0.101221708 0.104186436 0.106328590 0.108593192 0.111331084 0.114540248 0.115804301 0.118446379 0.120732840 0.130990247 0.139581414 0.144208023 0.148530016 0.151627267 0.163408690 0.165053013 0.170624198 0.173450003 0.177854711 0.179602935 0.183642817 0.196065513 0.212073814 0.214840432 0.223682416 0.227531637 0.242699376 0.258894116 0.264621388 0.322460520 0.328411545 0.355016706 0.403225104 0.418177730 0.453910624 0.500825657 0.532453584 0.557061734 0.597923166 0.650004998 0.665626485 0.689187269 0.745146677 0.746346413 0.754465530 0.756761465 0.758702288 0.765934189 0.785319030 0.788895775 0.799593801 0.802975881 0.806754038 0.819870193 0.820982474 0.825872636 0.851015072 0.852835693 0.857824192 0.867309153 0.892052182 0.895122178 0.897293313 0.903578816 0.916991036 0.920836344 0.924578559 0.958582364 0.980979095 1.319288685 1.490067493</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.11803804" y3="1.39853044" z3="3.2152108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.98641616" y3="1.39799777" z3="2.52904419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.46159871" y3="2.24002101" z3="2.92586789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50477542" y3="1.59764986" z3="4.23086009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.36905293" y3="0.06772199" z3="3.14381281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50284794" y3="0.09426957" z3="3.82682154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9535807" y3="-0.06491205" z3="2.12539511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23715647" y3="-1.15302615" z3="3.47209381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61136398" y3="-2.06383092" z3="3.40308197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00341882" y3="-1.24673766" z3="2.67542699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9651901" y3="-1.15146198" z3="4.82562525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1097908" y3="-1.34124494" z3="6.08308602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.33138012" y3="-0.43032952" z3="7.64424203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68638802" y3="-1.26908706" z3="8.26947103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34475774" y3="0.47237874" z3="8.29460472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13548944" y3="-0.67060656" z3="7.23958838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7628842" y3="-0.7351097" z3="8.15212015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36903053" y3="-1.90831391" z3="6.3665964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14697344" y3="-1.75625378" z3="5.40114092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12312779" y3="-3.23102484" z3="6.96471379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11714008" y3="-4.04550058" z3="6.25336526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2259046" y3="-3.19629295" z3="7.04283007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48467007" y3="-3.56466001" z3="8.32608354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16385107" y3="-2.84202453" z3="9.09709719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16868829" y3="-4.56719406" z3="8.66716623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59198397" y3="-3.55098757" z3="8.29476008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29940881" y3="-2.38947947" z3="6.75224935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28864214" y3="-0.27593015" z3="6.49758089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.09076181" y3="0.540485" z3="5.79667045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.096493" y3="1.73176239" z3="9.61193242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44770529" y3="1.79671456" z3="10.5059089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13920202" y3="1.90131878" z3="9.9387133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81912669" y3="2.55594558" z3="8.93144963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93797149" y3="0.38218035" z3="8.91190182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.28309901" y3="-0.42602244" z3="9.58400889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58584868" y3="0.35895506" z3="8.01876275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50699641" y3="0.08095554" z3="8.45756021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45430012" y3="-0.95606289" z3="8.07405684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80692838" y3="0.13064586" z3="9.31240571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03996278" y3="1.0492128" z3="7.3713261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79340547" y3="1.42154325" z3="6.47055193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15784672" y3="1.67606508" z3="7.64743453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.118,1.3985,3.2152;-3.9864,1.398,2.529;-2.4616,2.24,2.9259;-3.5048,1.5976,4.2309;-2.3691,.0677,3.1438;-1.5028,.0943,3.8268;-1.9536,-.0649,2.1254;-3.2372,-1.153,3.4721;-2.6114,-2.0638,3.4031;-4.0034,-1.2467,2.6754;-3.9652,-1.1515,4.8256;-4.6748,-1.9964,4.832;-4.5575,-.2242,4.9471;-3.1098,-1.3412,6.0831;-1.3314,-.4303,7.6442;-1.6864,-1.2691,8.2695;-1.3448,.4724,8.2946;.1355,-.6706,7.2396;.7629,-.7351,8.1521;.5009,.2161,6.6843;.369,-1.9083,6.3666;1.4531,-1.9834,6.1418;-.147,-1.7563,5.4011;-.1231,-3.231,6.9647;.1171,-4.0455,6.2534;-1.2259,-3.1963,7.0428;.4847,-3.5647,8.3261;.1639,-2.842,9.0971;.1687,-4.5672,8.6672;1.592,-3.551,8.2948;-3.2994,-2.3895,6.7522;-2.2886,-.2759,6.4976;-2.0908,.5405,5.7967;-6.0965,1.7318,9.6119;-5.4477,1.7967,10.5059;-7.1392,1.9013,9.9387;-5.8191,2.5559,8.9314;-5.938,.3822,8.9119;-6.2831,-.426,9.584;-6.5858,.359,8.0188;-4.507,.081,8.4576;-4.4543,-.9561,8.0741;-3.8069,.1306,9.3124;-4.04,1.0492,7.3713;-4.7934,1.4215,6.4706;-3.1578,1.6761,7.6474;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726145203260</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">0.001069354825 0.000192843545 0.035260230033 0.008509396018</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">-0.005870767 0.000003055 0.000139250 0.000214610 0.000653777 0.000724695 0.001144434 0.001530979 0.002060990 0.003473139 0.003996122 0.004751974 0.005485549 0.006150503 0.006705362 0.007341264 0.008137940 0.008756947 0.009687713 0.010026715 0.011011477 0.014176935 0.014968047 0.017595727 0.020352486 0.024791191 0.025292752 0.028935808 0.030204688 0.032837168 0.033983497 0.039013542 0.041558736 0.043327655 0.044432609 0.045330186 0.048703826 0.049921144 0.050221793 0.051244979 0.052811308 0.053470760 0.053986151 0.056792985 0.058134227 0.058394218 0.060431640 0.061754972 0.062305553 0.068239339 0.070386732 0.074414290 0.077109391 0.078294196 0.078753234 0.082355971 0.083129132 0.087918281 0.089623574 0.093001298 0.097144788 0.101221065 0.104185352 0.106324870 0.108593275 0.111332201 0.114542962 0.115806027 0.118448500 0.120760253 0.130993208 0.139580812 0.144205214 0.148526566 0.151625866 0.163410965 0.165053510 0.170623446 0.173447027 0.177878016 0.179609924 0.183641431 0.196061222 0.212071046 0.214841828 0.223696838 0.227493257 0.242712297 0.258897007 0.264630019 0.322510425 0.328410276 0.355014994 0.403229763 0.418176477 0.453910872 0.500839160 0.532447909 0.557077541 0.597927114 0.650036446 0.665610188 0.689205812 0.745163069 0.746346160 0.754435357 0.756768141 0.758702219 0.765945163 0.785328563 0.788906929 0.799594745 0.802987252 0.806746709 0.819865023 0.820992465 0.825875584 0.851039682 0.852879664 0.857815367 0.867332977 0.892055866 0.895121652 0.897291921 0.903582840 0.916982135 0.920824633 0.924593612 0.958564504 0.981007100 1.319340436 1.490113388</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14163299" y3="1.40722986" z3="3.21999706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.01322917" y3="1.39697038" z3="2.53802289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.49685894" y3="2.25676503" z3="2.92843997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5257514" y3="1.60053264" z3="4.23773515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37714386" y3="0.08579845" z3="3.14304498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50896447" y3="0.12120949" z3="3.82327763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96321344" y3="-0.03957069" z3="2.1229903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22980224" y3="-1.14606826" z3="3.47033402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59272637" y3="-2.04874474" z3="3.39986742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99460737" y3="-1.2481976" z3="2.67329376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95893815" y3="-1.15589291" z3="4.82328717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6617644" y3="-2.00627454" z3="4.82532918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55854705" y3="-0.23383147" z3="4.94800515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10464537" y3="-1.3440382" z3="6.08163389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32742544" y3="-0.4321553" z3="7.64398685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68456118" y3="-1.2684221" z3="8.27148314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33853612" y3="0.47230769" z3="8.29189806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13912037" y3="-0.67719945" z3="7.24083285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76560075" y3="-0.74091014" z3="8.15403568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50725301" y3="0.20709078" z3="6.68369096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37064007" y3="-1.9174263" z3="6.37129848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45485298" y3="-1.99520547" z3="6.14727528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14460736" y3="-1.76655212" z3="5.40523773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12406798" y3="-3.2378348" z3="6.97227087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11463348" y3="-4.05373776" z3="6.26277171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2265147" y3="-3.20070072" z3="7.04986003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48287888" y3="-3.57022597" z3="8.33431569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16456526" y3="-2.84456703" z3="9.10347256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16383773" y3="-4.57086701" z3="8.67802569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59011623" y3="-3.56009189" z3="8.30285861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29349643" y3="-2.39241278" z3="6.7503612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28460892" y3="-0.277633" z3="6.4970359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08569616" y3="0.53797419" z3="5.79564488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09387501" y3="1.73730545" z3="9.59976594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.440864" y3="1.81318284" z3="10.48973677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13550647" y3="1.90530017" z3="9.93063006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82380698" y3="2.55633738" z3="8.91039895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93377903" y3="0.38248883" z3="8.9108439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27492925" y3="-0.42110378" z3="9.59056749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58423838" y3="0.35015979" z3="8.0199275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50351068" y3="0.07978351" z3="8.45523213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45314011" y3="-0.95763571" z3="8.07231265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80236918" y3="0.12898666" z3="9.30924706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03674337" y3="1.046369" z3="7.36765659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79100984" y3="1.41613341" z3="6.46611725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15635575" y3="1.67583041" z3="7.64383721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1416,1.4072,3.22;-4.0132,1.397,2.538;-2.4969,2.2568,2.9284;-3.5258,1.6005,4.2377;-2.3771,.0858,3.143;-1.509,.1212,3.8233;-1.9632,-.0396,2.123;-3.2298,-1.1461,3.4703;-2.5927,-2.0487,3.3999;-3.9946,-1.2482,2.6733;-3.9589,-1.1559,4.8233;-4.6618,-2.0063,4.8253;-4.5585,-.2338,4.948;-3.1046,-1.344,6.0816;-1.3274,-.4322,7.644;-1.6846,-1.2684,8.2715;-1.3385,.4723,8.2919;.1391,-.6772,7.2408;.7656,-.7409,8.154;.5073,.2071,6.6837;.3706,-1.9174,6.3713;1.4549,-1.9952,6.1473;-.1446,-1.7666,5.4052;-.1241,-3.2378,6.9723;.1146,-4.0537,6.2628;-1.2265,-3.2007,7.0499;.4829,-3.5702,8.3343;.1646,-2.8446,9.1035;.1638,-4.5709,8.678;1.5901,-3.5601,8.3029;-3.2935,-2.3924,6.7504;-2.2846,-.2776,6.497;-2.0857,.538,5.7956;-6.0939,1.7373,9.5998;-5.4409,1.8132,10.4897;-7.1355,1.9053,9.9306;-5.8238,2.5563,8.9104;-5.9338,.3825,8.9108;-6.2749,-.4211,9.5906;-6.5842,.3502,8.0199;-4.5035,.0798,8.4552;-4.4531,-.9576,8.0723;-3.8024,.129,9.3092;-4.0367,1.0464,7.3677;-4.791,1.4161,6.4661;-3.1564,1.6758,7.6438;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726148219259</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">0.000728617156 0.000106577465 0.022773456778 0.007740472225</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">-0.005852814 -0.000092800 0.000088879 0.000229598 0.000645604 0.000765371 0.001163027 0.001564011 0.002035842 0.003478607 0.003996043 0.004753197 0.005474555 0.006156047 0.006695782 0.007338153 0.008133133 0.008732049 0.009691560 0.010029604 0.011012957 0.014175915 0.014962410 0.017590866 0.020352378 0.024799059 0.025292403 0.028932193 0.030192752 0.032839776 0.033984191 0.039015481 0.041566434 0.043327408 0.044438583 0.045331423 0.048704988 0.049922635 0.050223058 0.051246168 0.052815306 0.053487969 0.054035157 0.056794788 0.058137331 0.058395350 0.060438950 0.061764851 0.062305914 0.068236025 0.070386097 0.074416082 0.077109360 0.078295433 0.078749496 0.082355702 0.083130566 0.087931338 0.089625986 0.092996805 0.097144779 0.101221998 0.104178021 0.106328762 0.108594595 0.111333200 0.114545746 0.115807315 0.118450083 0.120762551 0.130992022 0.139581081 0.144205636 0.148523951 0.151628559 0.163413401 0.165055610 0.170628251 0.173444928 0.177905076 0.179623360 0.183642582 0.196058060 0.212077172 0.214839339 0.223691345 0.227493553 0.242715522 0.258901896 0.264612932 0.322541497 0.328412437 0.355015569 0.403230255 0.418163572 0.453909318 0.500839781 0.532454362 0.557090827 0.597945731 0.650067690 0.665639787 0.689212518 0.745170420 0.746345513 0.754445995 0.756772501 0.758702345 0.765955669 0.785333948 0.788915518 0.799594447 0.803017725 0.806755193 0.819866646 0.821002589 0.825877270 0.851045567 0.852883142 0.857817228 0.867343634 0.892056969 0.895122384 0.897293651 0.903583136 0.916982892 0.920825270 0.924597446 0.958564013 0.981021102 1.319491546 1.490197661</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13871548" y3="1.41519649" z3="3.22304727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00969735" y3="1.41206021" z3="2.54013019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48971072" y3="2.26312743" z3="2.9359808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52319149" y3="1.6055065" z3="4.24132133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37997421" y3="0.0906368" z3="3.14057374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51035216" y3="0.12004447" z3="3.8192926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96836646" y3="-0.03330208" z3="2.11938221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23721768" y3="-1.13865044" z3="3.46563239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.6043991" y3="-2.04397339" z3="3.38958938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00509649" y3="-1.23432142" z3="2.67073987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96232565" y3="-1.15037278" z3="4.82076439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66641812" y3="-1.99980127" z3="4.82312859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56001964" y3="-0.2275116" z3="4.94976931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10524379" y3="-1.34128356" z3="6.07651596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32670308" y3="-0.4298635" z3="7.6384556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68399279" y3="-1.26408506" z3="8.26843661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33359397" y3="0.47566314" z3="8.28473927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13793986" y3="-0.67972438" z3="7.23157227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76749736" y3="-0.73779632" z3="8.14304467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50520478" y3="0.20027732" z3="6.66696622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36549695" y3="-1.9267733" z3="6.37052547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.44892593" y3="-2.00690804" z3="6.14345088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15272202" y3="-1.78318089" z3="5.40486551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12802385" y3="-3.24232181" z3="6.98349043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11157774" y3="-4.06452941" z3="6.28139906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23056929" y3="-3.20494343" z3="7.0601366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47851485" y3="-3.56196234" z3="8.34888539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15813037" y3="-2.83043983" z3="9.11166807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16101752" y3="-4.56033607" z3="8.70079915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58582701" y3="-3.55015169" z3="8.31836929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29157732" y3="-2.39066874" z3="6.74361601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2875014" y3="-0.27328393" z3="6.49451698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08688175" y3="0.54112176" z3="5.79207955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09559249" y3="1.72887303" z3="9.59238968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44289093" y3="1.81532362" z3="10.48163297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13864014" y3="1.88987959" z3="9.92280469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83275127" y3="2.54591385" z3="8.89785619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.9242099" y3="0.37143116" z3="8.91105299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26047917" y3="-0.43105911" z3="9.59463182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57330133" y3="0.32937129" z3="8.01942122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49144532" y3="0.07599934" z3="8.45900538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43543811" y3="-0.96256094" z3="8.08073282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79243061" y3="0.13257015" z3="9.3141276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02744997" y3="1.04094541" z3="7.36769783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78698569" y3="1.41126959" z3="6.46945374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15019243" y3="1.67505043" z3="7.64419626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1387,1.4152,3.223;-4.0097,1.4121,2.5401;-2.4897,2.2631,2.936;-3.5232,1.6055,4.2413;-2.38,.0906,3.1406;-1.5104,.12,3.8193;-1.9684,-.0333,2.1194;-3.2372,-1.1387,3.4656;-2.6044,-2.044,3.3896;-4.0051,-1.2343,2.6707;-3.9623,-1.1504,4.8208;-4.6664,-1.9998,4.8231;-4.56,-.2275,4.9498;-3.1052,-1.3413,6.0765;-1.3267,-.4299,7.6385;-1.684,-1.2641,8.2684;-1.3336,.4757,8.2847;.1379,-.6797,7.2316;.7675,-.7378,8.143;.5052,.2003,6.667;.3655,-1.9268,6.3705;1.4489,-2.0069,6.1435;-.1527,-1.7832,5.4049;-.128,-3.2423,6.9835;.1116,-4.0645,6.2814;-1.2306,-3.2049,7.0601;.4785,-3.562,8.3489;.1581,-2.8304,9.1117;.161,-4.5603,8.7008;1.5858,-3.5502,8.3184;-3.2916,-2.3907,6.7436;-2.2875,-.2733,6.4945;-2.0869,.5411,5.7921;-6.0956,1.7289,9.5924;-5.4429,1.8153,10.4816;-7.1386,1.8899,9.9228;-5.8328,2.5459,8.8979;-5.9242,.3714,8.9111;-6.2605,-.4311,9.5946;-6.5733,.3294,8.0194;-4.4914,.076,8.459;-4.4354,-.9626,8.0807;-3.7924,.1326,9.3141;-4.0274,1.0409,7.3677;-4.787,1.4113,6.4695;-3.1502,1.6751,7.6442;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726147086224</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">0.001103273059 0.000186942837 0.031962258531 0.008520138446</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">-0.005562420 -0.000134186 0.000046006 0.000201114 0.000647381 0.000737938 0.001147204 0.001469552 0.001995748 0.003441230 0.003995139 0.004756167 0.005454846 0.006152383 0.006651771 0.007325531 0.008118876 0.008657303 0.009688207 0.010022601 0.011012823 0.014181633 0.014929609 0.017569792 0.020345911 0.024808987 0.025289540 0.028913810 0.030188953 0.032839894 0.033984593 0.039013522 0.041557776 0.043324574 0.044433237 0.045324499 0.048706454 0.049922992 0.050223477 0.051241735 0.052819974 0.053487621 0.054045070 0.056789350 0.058145949 0.058395294 0.060438158 0.061759252 0.062303382 0.068239182 0.070376617 0.074413815 0.077107080 0.078292605 0.078749535 0.082359613 0.083131349 0.087938265 0.089610710 0.092977446 0.097144940 0.101225850 0.104160649 0.106326072 0.108594043 0.111331763 0.114548572 0.115806796 0.118448562 0.120775373 0.130994872 0.139577621 0.144215684 0.148523250 0.151626736 0.163404011 0.165053209 0.170628244 0.173436792 0.177901710 0.179640085 0.183640221 0.196057275 0.212070167 0.214844375 0.223658558 0.227493781 0.242721346 0.258906403 0.264572611 0.322562268 0.328416591 0.355010853 0.403236692 0.418148256 0.453897437 0.500842395 0.532462864 0.557100048 0.597942994 0.650062731 0.665661880 0.689216594 0.745176138 0.746345240 0.754445576 0.756779581 0.758701981 0.765958866 0.785336422 0.788917856 0.799595839 0.803035928 0.806759067 0.819861175 0.821001798 0.825879975 0.851050466 0.852902264 0.857818256 0.867353916 0.892057429 0.895118712 0.897288711 0.903586057 0.916980586 0.920822291 0.924583957 0.958545002 0.981048095 1.319471823 1.490251233</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16006036" y3="1.42163039" z3="3.23265564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.03634261" y3="1.41036832" z3="2.55670237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52167298" y3="2.27595892" z3="2.94078713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53807483" y3="1.6077506" z3="4.25405873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38935146" y3="0.10455463" z3="3.14349095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.5159663" y3="0.14095393" z3="3.81737418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.98213833" y3="-0.01338248" z3="2.11958019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23346265" y3="-1.13380646" z3="3.46975321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59161704" y3="-2.032515" z3="3.39152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00123318" y3="-1.23623778" z3="2.67559928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95804499" y3="-1.15495303" z3="4.82507471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65652719" y3="-2.00859178" z3="4.82407614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56146342" y3="-0.23623045" z3="4.95604631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10129227" y3="-1.3447846" z3="6.0813241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.31820517" y3="-0.43399128" z3="7.63976423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6770357" y3="-1.26589428" z3="8.27250438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.32288667" y3="0.47378334" z3="8.28363277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14559314" y3="-0.6868549" z3="7.23222187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77592817" y3="-0.74502482" z3="8.14317609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.51361788" y3="0.19171168" z3="6.6666221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36887906" y3="-1.93486056" z3="6.371708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45220006" y3="-2.0182085" z3="6.14225272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15139429" y3="-1.79067104" z3="5.40724896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1259524" y3="-3.24898456" z3="6.98669655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.10933823" y3="-4.07080151" z3="6.28385941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22768168" y3="-3.20936178" z3="7.06712525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48554275" y3="-3.57027864" z3="8.34972801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17083405" y3="-2.83736122" z3="9.11359496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.1671038" y3="-4.5675154" z3="8.7037026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59277977" y3="-3.56163322" z3="8.31405969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28952067" y3="-2.39234672" z3="6.75030888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.2782476" y3="-0.27876738" z3="6.4952339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.07872541" y3="0.53529515" z3="5.79272298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10282463" y3="1.73581307" z3="9.57528151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.4537798" y3="1.8277729" z3="10.46696214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.1471664" y3="1.89762169" z3="9.90064996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8384901" y3="2.54943221" z3="8.87717708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.92796894" y3="0.37551983" z3="8.90163175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.26644027" y3="-0.42391324" z3="9.58749101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57323554" y3="0.3289246" z3="8.00731912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49292635" y3="0.07938982" z3="8.45731318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.43378689" y3="-0.95996653" z3="8.07950723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79781289" y3="0.13725589" z3="9.31643593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02392043" y3="1.04427911" z3="7.36919057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.77803637" y3="1.41711838" z3="6.4689999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.1424999" y3="1.67225894" z3="7.64572257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1601,1.4216,3.2327;-4.0363,1.4104,2.5567;-2.5217,2.276,2.9408;-3.5381,1.6078,4.2541;-2.3894,.1046,3.1435;-1.516,.141,3.8174;-1.9821,-.0134,2.1196;-3.2335,-1.1338,3.4698;-2.5916,-2.0325,3.3915;-4.0012,-1.2362,2.6756;-3.958,-1.155,4.8251;-4.6565,-2.0086,4.8241;-4.5615,-.2362,4.956;-3.1013,-1.3448,6.0813;-1.3182,-.434,7.6398;-1.677,-1.2659,8.2725;-1.3229,.4738,8.2836;.1456,-.6869,7.2322;.7759,-.745,8.1432;.5136,.1917,6.6666;.3689,-1.9349,6.3717;1.4522,-2.0182,6.1423;-.1514,-1.7907,5.4072;-.126,-3.249,6.9867;.1093,-4.0708,6.2839;-1.2277,-3.2094,7.0671;.4855,-3.5703,8.3497;.1708,-2.8374,9.1136;.1671,-4.5675,8.7037;1.5928,-3.5616,8.3141;-3.2895,-2.3923,6.7503;-2.2782,-.2788,6.4952;-2.0787,.5353,5.7927;-6.1028,1.7358,9.5753;-5.4538,1.8278,10.467;-7.1472,1.8976,9.9006;-5.8385,2.5494,8.8772;-5.928,.3755,8.9016;-6.2664,-.4239,9.5875;-6.5732,.3289,8.0073;-4.4929,.0794,8.4573;-4.4338,-.96,8.0795;-3.7978,.1373,9.3164;-4.0239,1.0443,7.3692;-4.778,1.4171,6.469;-3.1425,1.6723,7.6457;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726141883269</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">0.001609703424 0.000269993167 0.026634035451 0.008478030712</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">-0.005497949 -0.000120559 0.000103757 0.000206222 0.000634777 0.000695716 0.001151782 0.001463090 0.001986863 0.003426950 0.003999167 0.004755214 0.005445504 0.006150537 0.006628968 0.007315191 0.008117819 0.008628652 0.009689851 0.010014690 0.011015748 0.014193080 0.014942087 0.017558082 0.020353254 0.024843760 0.025291246 0.028917454 0.030191752 0.032839390 0.033987009 0.039021423 0.041556415 0.043332356 0.044432071 0.045324116 0.048709758 0.049927316 0.050229823 0.051240771 0.052827471 0.053496013 0.054058135 0.056793148 0.058164970 0.058395059 0.060437460 0.061763935 0.062304297 0.068223854 0.070372468 0.074415485 0.077112666 0.078291026 0.078747638 0.082368056 0.083133067 0.087923036 0.089613406 0.092973989 0.097145021 0.101235860 0.104161109 0.106323292 0.108598072 0.111332877 0.114553970 0.115811375 0.118451606 0.120779227 0.131006186 0.139577273 0.144222889 0.148525896 0.151641871 0.163406594 0.165054442 0.170629229 0.173432694 0.177919648 0.179673363 0.183638523 0.196069755 0.212067903 0.214841446 0.223642440 0.227483629 0.242778326 0.258956339 0.264573270 0.322658527 0.328421091 0.355011941 0.403266942 0.418152174 0.453897441 0.500848535 0.532476184 0.557152209 0.597955259 0.650095424 0.665677976 0.689235184 0.745191662 0.746344192 0.754437499 0.756803394 0.758701885 0.765970591 0.785341473 0.788930517 0.799597628 0.803099923 0.806767355 0.819862638 0.821065098 0.825890755 0.851052975 0.852906759 0.857819477 0.867402912 0.892071581 0.895119953 0.897294915 0.903599528 0.916981889 0.920821690 0.924575102 0.958533655 0.981180375 1.319469265 1.490537985</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1487444" y3="1.41049906" z3="3.22840928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.02195304" y3="1.39981605" z3="2.54853944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.50641949" y3="2.26189792" z3="2.93699413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5307515" y3="1.60105084" z3="4.24745689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.38177194" y3="0.09081493" z3="3.14701743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.51225694" y3="0.12658675" z3="3.82535125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.9697545" y3="-0.03165673" z3="2.12594862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23099957" y3="-1.14357688" z3="3.47347033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5919181" y3="-2.04462225" z3="3.4003361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99682445" y3="-1.24597418" z3="2.67742144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95827725" y3="-1.15779525" z3="4.82737729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.65922284" y3="-2.0097712" z3="4.82879447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55990092" y3="-0.2373039" z3="4.95422739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10284986" y3="-1.34572099" z3="6.08506349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32367383" y3="-0.43475247" z3="7.64535037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68034606" y3="-1.27083381" z3="8.27328662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33333433" y3="0.46973888" z3="8.2933263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.14215194" y3="-0.68035993" z3="7.23976004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.77017643" y3="-0.74421878" z3="8.15193693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50957484" y3="0.20385965" z3="6.68202411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37164133" y3="-1.92060353" z3="6.36947825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45510109" y3="-1.99827994" z3="6.14296063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14590107" y3="-1.76945929" z3="5.40461853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1220208" y3="-3.24090027" z3="6.97165983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11416827" y3="-4.05728943" z3="6.26147217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22439399" y3="-3.20293871" z3="7.05216227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48836194" y3="-3.57399383" z3="8.33224284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17279386" y3="-2.84818305" z3="9.10219322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16931682" y3="-4.57437037" z3="8.67706857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59561574" y3="-3.56514299" z3="8.29765591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29275269" y3="-2.39330033" z3="6.75531972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28203172" y3="-0.27987969" z3="6.49935833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08287045" y3="0.53538725" z3="5.79767447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.10103359" y3="1.74273308" z3="9.58455001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.45074043" y3="1.82653549" z3="10.47589233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.1441819" y3="1.90999204" z3="9.91096449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83132732" y3="2.55748803" z3="8.89001679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93505211" y3="0.38348546" z3="8.90537031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27685351" y3="-0.41631176" z3="9.5889913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5823242" y3="0.34406793" z3="8.01242243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50236305" y3="0.08105754" z3="8.45723956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44934133" y3="-0.9572102" z3="8.07657754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80514702" y3="0.13242562" z3="9.31452245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03159585" y3="1.04616634" z3="7.3701281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78379178" y3="1.41799147" z3="6.46787976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15014924" y3="1.67331166" z3="7.64737653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1487,1.4105,3.2284;-4.022,1.3998,2.5485;-2.5064,2.2619,2.937;-3.5308,1.6011,4.2475;-2.3818,.0908,3.147;-1.5123,.1266,3.8254;-1.9698,-.0317,2.1259;-3.231,-1.1436,3.4735;-2.5919,-2.0446,3.4003;-3.9968,-1.246,2.6774;-3.9583,-1.1578,4.8274;-4.6592,-2.0098,4.8288;-4.5599,-.2373,4.9542;-3.1028,-1.3457,6.0851;-1.3237,-.4348,7.6454;-1.6803,-1.2708,8.2733;-1.3333,.4697,8.2933;.1422,-.6804,7.2398;.7702,-.7442,8.1519;.5096,.2039,6.682;.3716,-1.9206,6.3695;1.4551,-1.9983,6.143;-.1459,-1.7695,5.4046;-.122,-3.2409,6.9717;.1142,-4.0573,6.2615;-1.2244,-3.2029,7.0522;.4884,-3.574,8.3322;.1728,-2.8482,9.1022;.1693,-4.5744,8.6771;1.5956,-3.5651,8.2977;-3.2928,-2.3933,6.7553;-2.282,-.2799,6.4994;-2.0829,.5354,5.7977;-6.101,1.7427,9.5846;-5.4507,1.8265,10.4759;-7.1442,1.91,9.911;-5.8313,2.5575,8.89;-5.9351,.3835,8.9054;-6.2769,-.4163,9.589;-6.5823,.3441,8.0124;-4.5024,.0811,8.4572;-4.4493,-.9572,8.0766;-3.8051,.1324,9.3145;-4.0316,1.0462,7.3701;-4.7838,1.418,6.4679;-3.1501,1.6733,7.6474;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726145130284</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">0.001582060321 0.000207090357 0.024528806323 0.007358345201</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">-0.005465082 0.000025895 0.000078901 0.000247801 0.000657176 0.000718640 0.001148796 0.001463511 0.001990502 0.003424577 0.003991894 0.004753315 0.005442338 0.006151313 0.006626477 0.007311954 0.008114489 0.008618797 0.009690616 0.010009459 0.011018518 0.014199366 0.014931555 0.017554641 0.020356669 0.024841081 0.025284279 0.028922732 0.030189130 0.032841710 0.033988314 0.039021187 0.041549901 0.043332947 0.044435444 0.045323130 0.048710630 0.049927421 0.050229087 0.051240462 0.052829982 0.053501581 0.054079113 0.056796376 0.058163943 0.058394709 0.060437886 0.061766922 0.062304516 0.068218829 0.070374582 0.074418909 0.077113888 0.078291720 0.078746500 0.082371499 0.083133687 0.087923416 0.089615469 0.092965976 0.097145703 0.101236989 0.104154782 0.106324663 0.108600805 0.111332699 0.114557628 0.115812644 0.118452924 0.120785895 0.131009555 0.139578452 0.144219059 0.148526968 0.151645657 0.163408538 0.165056210 0.170631544 0.173432410 0.177929698 0.179678675 0.183641507 0.196077144 0.212067830 0.214844041 0.223642983 0.227491947 0.242793471 0.258974849 0.264565951 0.322694084 0.328421223 0.355018488 0.403267057 0.418155164 0.453898762 0.500855503 0.532475570 0.557164115 0.597968568 0.650106752 0.665671264 0.689236695 0.745193200 0.746344656 0.754450064 0.756810428 0.758702303 0.765977825 0.785342836 0.788940445 0.799598687 0.803126341 0.806767074 0.819862047 0.821073934 0.825893872 0.851056408 0.852923230 0.857819284 0.867417940 0.892071417 0.895119458 0.897298148 0.903606980 0.916984521 0.920823593 0.924577194 0.958544246 0.981198221 1.319468820 1.490743419</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13444576" y3="1.4037807" z3="3.21850933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00454297" y3="1.39642979" z3="2.53456052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4860332" y3="2.25101452" z3="2.92823904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52009799" y3="1.59866978" z3="4.23537359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37438308" y3="0.0796563" z3="3.14362582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50655523" y3="0.11278398" z3="3.82464498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96003521" y3="-0.04804093" z3="2.1238878">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23154784" y3="-1.14903514" z3="3.47134555">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59761875" y3="-2.05399714" z3="3.40147618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99649783" y3="-1.24883842" z3="2.67414624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96104634" y3="-1.1556607" z3="4.82409019">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28589228" y3="-0.27840735" z3="6.49762963">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08746549" y3="0.53735786" z3="5.79642727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82235982" y3="2.55746089" z3="8.91436911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58687876" y3="0.35327816" z3="8.02209952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.5062435" y3="0.07932512" z3="8.45572423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45725196" y3="-0.95777783" z3="8.07189974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.8043534" y3="0.12707063" z3="9.30922924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03920401" y3="1.04650114" z3="7.36886153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79279498" y3="1.4170875" z3="6.46746972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15800021" y3="1.67495824" z3="7.64511564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1344,1.4038,3.2185;-4.0045,1.3964,2.5346;-2.486,2.251,2.9282;-3.5201,1.5987,4.2354;-2.3744,.0797,3.1436;-1.5066,.1128,3.8246;-1.96,-.048,2.1239;-3.2315,-1.149,3.4713;-2.5976,-2.054,3.4015;-3.9965,-1.2488,2.6741;-3.961,-1.1557,4.8241;-4.6656,-2.0044,4.8267;-4.5585,-.2321,4.9475;-3.107,-1.3447,6.0824;-1.3291,-.4327,7.6449;-1.6853,-1.2705,8.2711;-1.3421,.471,8.2941;.138,-.6742,7.242;.7641,-.7387,8.1555;.5048,.2119,6.6871;.3718,-1.9124,6.37;1.4567,-1.9891,6.1472;-.1423,-1.7599,5.4036;-.1226,-3.2347,6.9675;.119,-4.0485,6.257;-1.2251,-3.1994,7.0431;.482,-3.5689,8.3303;.1607,-2.8452,9.1002;.1639,-4.5708,8.6715;1.5893,-3.5569,8.3013;-3.2951,-2.3934,6.7503;-2.2859,-.2784,6.4976;-2.0875,.5374,5.7964;-6.0927,1.738,9.6033;-5.4384,1.8116,10.4925;-7.1337,1.9073,9.9355;-5.8224,2.5575,8.9144;-5.9356,.3837,8.9128;-6.2775,-.4201,9.5918;-6.5869,.3533,8.0221;-4.5062,.0793,8.4557;-4.4573,-.9578,8.0719;-3.8044,.1271,9.3092;-4.0392,1.0465,7.3689;-4.7928,1.4171,6.4675;-3.158,1.675,7.6451;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726148504467</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">0.000525624985 0.000082749009 0.012326699363 0.004839188844</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">-0.005253620 0.000005079 0.000031511 0.000242062 0.000633259 0.000702511 0.001115588 0.001349496 0.001951739 0.003399299 0.003985169 0.004750488 0.005435737 0.006157727 0.006623083 0.007307203 0.008113747 0.008589917 0.009692747 0.010018527 0.011026502 0.014199194 0.014920044 0.017552879 0.020358728 0.024849464 0.025269825 0.028915122 0.030188041 0.032842516 0.033989436 0.039025109 0.041562288 0.043338102 0.044430220 0.045325563 0.048711061 0.049927401 0.050229784 0.051242203 0.052837089 0.053522422 0.054102204 0.056799538 0.058170897 0.058398499 0.060447196 0.061766886 0.062307452 0.068215403 0.070369814 0.074422779 0.077115535 0.078292293 0.078746856 0.082366909 0.083133415 0.087956792 0.089599650 0.092958819 0.097145830 0.101238970 0.104157651 0.106321773 0.108601793 0.111330837 0.114561008 0.115813931 0.118453126 0.120822365 0.131018033 0.139582129 0.144221789 0.148525321 0.151646191 0.163405245 0.165057402 0.170629680 0.173430979 0.177935754 0.179698194 0.183644403 0.196073642 0.212069318 0.214852023 0.223669608 0.227497769 0.242813945 0.259002780 0.264589587 0.322732315 0.328424367 0.355016759 0.403277273 0.418151975 0.453895595 0.500869700 0.532478315 0.557186548 0.597970786 0.650117931 0.665669696 0.689244404 0.745205277 0.746345128 0.754467023 0.756816588 0.758702619 0.765982086 0.785352960 0.788965984 0.799603701 0.803139954 0.806746748 0.819858449 0.821078411 0.825900614 0.851089864 0.852989869 0.857822773 0.867444125 0.892083178 0.895113822 0.897301096 0.903615938 0.916985994 0.920822103 0.924578546 0.958573060 0.981274784 1.319695377 1.490839228</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">120</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13394027" y3="1.40818777" z3="3.22103536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00430809" y3="1.40337782" z3="2.53747455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.4841786" y3="2.25468824" z3="2.93177207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51876797" y3="1.60217486" z3="4.23836199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37626899" y3="0.08289122" z3="3.14377097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50764078" y3="0.11381736" z3="3.82380246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96331514" y3="-0.04439493" z3="2.12347715">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2350444" y3="-1.1447154" z3="3.47110829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.60281614" y3="-2.05065885" z3="3.39903827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00139576" y3="-1.24217459" z3="2.67498688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9624704" y3="-1.15193907" z3="4.82493858">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32648708" y3="-0.43114733" z3="7.64227349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68275586" y3="-1.26710226" z3="8.27081783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33544842" y3="0.4735184" z3="8.29008113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13883463" y3="-0.67700073" z3="7.23553766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76786323" y3="-0.73872197" z3="8.14713185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50525043" y3="0.20617819" z3="6.67564247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36800016" y3="-1.9192183" z3="6.36810938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12534479" y3="-3.23831047" z3="6.97343748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11367506" y3="-4.05587391" z3="6.26615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22768546" y3="-3.20172752" z3="7.05159143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48278057" y3="-3.56637002" z3="8.3361565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16395252" y3="-2.83889227" z3="9.10345967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16513284" y3="-4.56646289" z3="8.68291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.59000722" y3="-3.55502329" z3="8.30412038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29408447" y3="-2.39102398" z3="6.74941113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28624935" y3="-0.27543264" z3="6.49760565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.087269" y3="0.53962078" z3="5.79566976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09878393" y3="1.73342442" z3="9.5958934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44811406" y3="1.8134008" z3="10.4871842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.14194917" y3="1.89806792" z3="9.92385236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.83029365" y3="2.55184391" z3="8.90514961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93195656" y3="0.37776426" z3="8.91036688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27198923" y3="-0.42560081" z3="9.59082857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58005149" y3="0.34118253" z3="8.01768496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.49961467" y3="0.07921963" z3="8.45925114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.44492526" y3="-0.95872711" z3="8.07884606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80117673" y3="0.13271478" z3="9.31509352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03277974" y3="1.04538007" z3="7.37081621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.78843806" y3="1.416981" z3="6.47085703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15270254" y3="1.67523939" z3="7.64756162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1339,1.4082,3.221;-4.0043,1.4034,2.5375;-2.4842,2.2547,2.9318;-3.5188,1.6022,4.2384;-2.3763,.0829,3.1438;-1.5076,.1138,3.8238;-1.9633,-.0444,2.1235;-3.235,-1.1447,3.4711;-2.6028,-2.0507,3.399;-4.0014,-1.2422,2.675;-3.9625,-1.1519,4.8249;-4.6678,-2.0001,4.8279;-4.5589,-.2279,4.9504;-3.1068,-1.3422,6.0818;-1.3265,-.4311,7.6423;-1.6828,-1.2671,8.2708;-1.3354,.4735,8.2901;.1388,-.677,7.2355;.7679,-.7387,8.1471;.5053,.2062,6.6756;.368,-1.9192,6.3681;1.4518,-1.9979,6.1415;-.1496,-1.7706,5.4029;-.1253,-3.2383,6.9734;.1137,-4.0559,6.2661;-1.2277,-3.2017,7.0516;.4828,-3.5664,8.3362;.164,-2.8389,9.1035;.1651,-4.5665,8.6829;1.59,-3.555,8.3041;-3.2941,-2.391,6.7494;-2.2862,-.2754,6.4976;-2.0873,.5396,5.7957;-6.0988,1.7334,9.5959;-5.4481,1.8134,10.4872;-7.1419,1.8981,9.9239;-5.8303,2.5518,8.9051;-5.932,.3778,8.9104;-6.272,-.4256,9.5908;-6.5801,.3412,8.0177;-4.4996,.0792,8.4593;-4.4449,-.9587,8.0788;-3.8012,.1327,9.3151;-4.0328,1.0454,7.3708;-4.7884,1.417,6.4709;-3.1527,1.6752,7.6476;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726148615948</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">0.000388153286 0.000075957747 0.010473301604 0.002924437202</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">-0.004977349 0.000025738 0.000093179 0.000235269 0.000583605 0.000700853 0.001152840 0.001331804 0.001935567 0.003390776 0.003983419 0.004745488 0.005434495 0.006158277 0.006611690 0.007292941 0.008110876 0.008571109 0.009691267 0.010016201 0.011030152 0.014193930 0.014909778 0.017553033 0.020359072 0.024855597 0.025268539 0.028907332 0.030184621 0.032842173 0.033989715 0.039024178 0.041564977 0.043340216 0.044428261 0.045319096 0.048712132 0.049927567 0.050230969 0.051242766 0.052837681 0.053524366 0.054113548 0.056801478 0.058178362 0.058398687 0.060446007 0.061765699 0.062305706 0.068231817 0.070363481 0.074421240 0.077117931 0.078291629 0.078743806 0.082369249 0.083134028 0.087960936 0.089588134 0.092957233 0.097146774 0.101241126 0.104150345 0.106321000 0.108601800 0.111330162 0.114561277 0.115814227 0.118453650 0.120829068 0.131020872 0.139582730 0.144230439 0.148524663 0.151647281 0.163405683 0.165057376 0.170629577 0.173429206 0.177945732 0.179712587 0.183643545 0.196074861 0.212067620 0.214853022 0.223661495 0.227499624 0.242818693 0.259017242 0.264568635 0.322762877 0.328428732 0.355015727 0.403287589 0.418147847 0.453893976 0.500878251 0.532492385 0.557204087 0.597976666 0.650125128 0.665716519 0.689248925 0.745210755 0.746345406 0.754477422 0.756821918 0.758702799 0.765988942 0.785355363 0.788970428 0.799605888 0.803156365 0.806776060 0.819859441 0.821087191 0.825905215 0.851093646 0.853006227 0.857823727 0.867464034 0.892091994 0.895109687 0.897301928 0.903621020 0.916987801 0.920820527 0.924581040 0.958573881 0.981314514 1.319739881 1.490929349</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.13314403" y3="1.40584444" z3="3.21853188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00312748" y3="1.39996873" z3="2.53446897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48377216" y3="2.25258689" z3="2.92905822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51873259" y3="1.6003599" z3="4.23547277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37453114" y3="0.08096823" z3="3.14272963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50673768" y3="0.11272585" z3="3.82370548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96039453" y3="-0.04654403" z3="2.12298731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23287598" y3="-1.14696584" z3="3.46985708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59999147" y3="-2.05255783" z3="3.39898077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99843621" y3="-1.24535591" z3="2.67306727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96143064" y3="-1.15373893" z3="4.82309817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.66637386" y3="-2.0022818" z3="4.82605096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55855805" y3="-0.23003622" z3="4.94725367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10662046" y3="-1.34303458" z3="6.08092371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.3283571" y3="-0.43125823" z3="7.64267619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68475051" y3="-1.2678621" z3="8.27022828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.33940573" y3="0.47316799" z3="8.2908603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13792935" y3="-0.67533703" z3="7.23828506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.76535782" y3="-0.73791946" z3="8.15092668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50468495" y3="0.20889591" z3="6.68031886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36940888" y3="-1.91609085" z3="6.36939495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.4537008" y3="-1.99395792" z3="6.14498068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14626271" y3="-1.7661167" z3="5.4034014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12472489" y3="-3.23624583" z3="6.97161781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11584027" y3="-4.05267571" z3="6.26349932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22722061" y3="-3.20018331" z3="7.04790453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.48093157" y3="-3.5662299" z3="8.33498446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16015677" y3="-2.8402513" z3="9.10283987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16324897" y3="-4.56705474" z3="8.67944563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58825821" y3="-3.55422485" z3="8.30508671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29475716" y3="-2.39182243" z3="6.74890398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28622067" y3="-0.27674948" z3="6.49634513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08790172" y3="0.53912468" z3="5.79516837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09401883" y3="1.73404683" z3="9.60315208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.44094427" y3="1.80902435" z3="10.49315944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13566366" y3="1.90127527" z3="9.93432566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82442445" y3="2.55401425" z3="8.91465927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93339095" y3="0.38018912" z3="8.9126921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27406024" y3="-0.42427994" z3="9.59150335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5839092" y3="0.34846988" z3="8.02170785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50309526" y3="0.07901091" z3="8.45663766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45140522" y3="-0.95841921" z3="8.07381628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.80178308" y3="0.12933512" z3="9.31055346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03747847" y3="1.04630103" z3="7.36913086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79222744" y3="1.41678387" z3="6.46854353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15675797" y3="1.67555708" z3="7.64495263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1331,1.4058,3.2185;-4.0031,1.4,2.5345;-2.4838,2.2526,2.9291;-3.5187,1.6004,4.2355;-2.3745,.081,3.1427;-1.5067,.1127,3.8237;-1.9604,-.0465,2.123;-3.2329,-1.147,3.4699;-2.6,-2.0526,3.399;-3.9984,-1.2454,2.6731;-3.9614,-1.1537,4.8231;-4.6664,-2.0023,4.8261;-4.5586,-.23,4.9473;-3.1066,-1.343,6.0809;-1.3284,-.4313,7.6427;-1.6848,-1.2679,8.2702;-1.3394,.4732,8.2909;.1379,-.6753,7.2383;.7654,-.7379,8.1509;.5047,.2089,6.6803;.3694,-1.9161,6.3694;1.4537,-1.994,6.145;-.1463,-1.7661,5.4034;-.1247,-3.2362,6.9716;.1158,-4.0527,6.2635;-1.2272,-3.2002,7.0479;.4809,-3.5662,8.335;.1602,-2.8403,9.1028;.1632,-4.5671,8.6794;1.5883,-3.5542,8.3051;-3.2948,-2.3918,6.7489;-2.2862,-.2767,6.4963;-2.0879,.5391,5.7952;-6.094,1.734,9.6032;-5.4409,1.809,10.4932;-7.1357,1.9013,9.9343;-5.8244,2.554,8.9147;-5.9334,.3802,8.9127;-6.2741,-.4243,9.5915;-6.5839,.3485,8.0217;-4.5031,.079,8.4566;-4.4514,-.9584,8.0738;-3.8018,.1293,9.3106;-4.0375,1.0463,7.3691;-4.7922,1.4168,6.4685;-3.1568,1.6756,7.645;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.726148992282</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">0.000107819444 0.000020177134 0.005082933591 0.001559997479</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004173644239 0.002782429493</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.005133156 0.000068198 0.000080126 0.000223244 0.000568151 0.000689028 0.001079660 0.001287232 0.001929848 0.003363667 0.003975527 0.004743015 0.005422090 0.006157640 0.006587344 0.007285705 0.008095691 0.008552659 0.009687509 0.010010850 0.011035898 0.014191973 0.014904747 0.017551066 0.020357823 0.024872146 0.025269995 0.028912979 0.030185934 0.032841881 0.033989876 0.039020856 0.041586533 0.043342397 0.044428300 0.045321300 0.048711537 0.049927683 0.050232832 0.051243455 0.052839471 0.053526015 0.054123566 0.056802264 0.058178240 0.058398651 0.060448821 0.061771672 0.062304458 0.068234585 0.070369067 0.074423414 0.077119856 0.078292176 0.078743247 0.082374170 0.083131907 0.087966749 0.089566758 0.092950673 0.097148778 0.101241642 0.104150778 0.106311562 0.108597191 0.111328777 0.114560111 0.115816361 0.118453756 0.120833196 0.131023826 0.139583198 0.144230842 0.148526156 0.151650132 0.163399822 0.165059290 0.170629007 0.173427296 0.177955698 0.179720398 0.183645170 0.196070824 0.212064513 0.214850629 0.223666939 0.227474474 0.242799412 0.259030028 0.264580256 0.322791114 0.328431999 0.355013242 0.403291733 0.418144707 0.453891423 0.500884699 0.532478458 0.557217299 0.597983427 0.650129672 0.665649248 0.689250929 0.745213061 0.746345288 0.754464632 0.756823192 0.758702944 0.765992865 0.785355175 0.788971621 0.799608249 0.803164694 0.806728864 0.819849254 0.821092165 0.825908991 0.851095056 0.853013954 0.857818214 0.867484062 0.892098679 0.895094857 0.897301216 0.903626848 0.916980510 0.920816625 0.924574303 0.958569581 0.981352414 1.319902320 1.490966685</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="-3.13460801" y3="1.40689729" z3="3.21788185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.00457479" y3="1.40046535" z3="2.53377758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48605047" y3="2.25441136" z3="2.92878944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52044534" y3="1.60058647" z3="4.2349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.37469676" y3="0.08279694" z3="3.1415025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.50685576" y3="0.115112" z3="3.82244357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.96047244" y3="-0.04386753" z3="2.12165148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23186677" y3="-1.14614232" z3="3.46806354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59803276" y3="-2.05106284" z3="3.3970211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99707702" y3="-1.2450397" z3="2.67100448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96090519" y3="-1.15420515" z3="4.82104223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.6650895" y3="-2.00335178" z3="4.82326235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55890089" y3="-0.23109374" z3="4.94543167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.10649092" y3="-1.34340105" z3="6.07914668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.32901618" y3="-0.43098834" z3="7.64174067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68582606" y3="-1.26721262" z3="8.26961407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.34035885" y3="0.47380022" z3="8.28941744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.13747723" y3="-0.67546046" z3="7.2383675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.7643707" y3="-0.73729288" z3="8.15143948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.50459138" y3="0.20827776" z3="6.67982928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36934317" y3="-1.91701836" z3="6.37071301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.45377237" y3="-1.9952528" z3="6.14700777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14575072" y3="-1.76783968" z3="5.40428131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.12537175" y3="-3.23657334" z3="6.97385491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.11558771" y3="-4.05373566" z3="6.26668295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22794023" y3="-3.20029309" z3="7.04929172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47930387" y3="-3.56528204" z3="8.33795252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15799575" y3="-2.83856241" z3="9.10491624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.16132246" y3="-4.565798" z3="8.68308568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.58666322" y3="-3.55328116" z3="8.3088609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.29453661" y3="-2.39233185" z3="6.74687235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.28630141" y3="-0.27688157" z3="6.49488094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.08803855" y3="0.53909308" z3="5.79382853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.09085977" y3="1.73344002" z3="9.60525157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-5.43586134" y3="1.80804521" z3="10.49387426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-7.13177786" y3="1.90088421" z3="9.93868274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82255315" y3="2.55357535" z3="8.91638645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-5.93209243" y3="0.37966195" z3="8.91414029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.27191939" y3="-0.42478161" z3="9.5933653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.58422798" y3="0.34841286" z3="8.0242992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-4.50277132" y3="0.07785892" z3="8.4554251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-4.45240255" y3="-0.95935643" z3="8.07186521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.79994411" y3="0.12720637" z3="9.30813894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03856361" y3="1.04546128" z3="7.36764236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.79400402" y3="1.41505246" z3="6.46730527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.15821215" y3="1.6755235" z3="7.64295582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.1346,1.4069,3.2179;-4.0046,1.4005,2.5338;-2.4861,2.2544,2.9288;-3.5204,1.6006,4.2349;-2.3747,.0828,3.1415;-1.5069,.1151,3.8224;-1.9605,-.0439,2.1217;-3.2319,-1.1461,3.4681;-2.598,-2.0511,3.397;-3.9971,-1.245,2.671;-3.9609,-1.1542,4.821;-4.6651,-2.0034,4.8233;-4.5589,-.2311,4.9454;-3.1065,-1.3434,6.0791;-1.329,-.431,7.6417;-1.6858,-1.2672,8.2696;-1.3404,.4738,8.2894;.1375,-.6755,7.2384;.7644,-.7373,8.1514;.5046,.2083,6.6798;.3693,-1.917,6.3707;1.4538,-1.9953,6.147;-.1458,-1.7678,5.4043;-.1254,-3.2366,6.9739;.1156,-4.0537,6.2667;-1.2279,-3.2003,7.0493;.4793,-3.5653,8.338;.158,-2.8386,9.1049;.1613,-4.5658,8.6831;1.5867,-3.5533,8.3089;-3.2945,-2.3923,6.7469;-2.2863,-.2769,6.4949;-2.088,.5391,5.7938;-6.0909,1.7334,9.6053;-5.4359,1.808,10.4939;-7.1318,1.9009,9.9387;-5.8226,2.5536,8.9164;-5.9321,.3797,8.9141;-6.2719,-.4248,9.5934;-6.5842,.3484,8.0243;-4.5028,.0779,8.4554;-4.4524,-.9594,8.0719;-3.7999,.1272,9.3081;-4.0386,1.0455,7.3676;-4.794,1.4151,6.4673;-3.1582,1.6755,7.643;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.726149041293</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">-105.98750892 24.36183271 26.69258518 39.66963359 59.11685346 71.64019695 79.65191766 91.43090705 104.81351707 110.23900104 139.74569844 148.64363609 168.87183221 189.77150467 205.97708954 215.66271098 229.49484859 260.09002838 272.95180260 292.28728922 312.05440200 326.41082387 338.75058099 365.12818065 387.51631767 415.40732479 446.77595010 477.48628274 498.03938583 547.07235176 576.19131590 613.04326108 733.14293164 746.97013658 758.45814554 767.35134388 786.33050188 799.87710577 836.01305594 854.06578193 861.67725940 875.73191250 891.14104547 891.54971301 929.39325267 953.81817841 971.40039761 976.49051406 986.40752951 999.18265200 1026.75491635 1038.97679258 1072.31710586 1075.52088300 1104.75307082 1110.10024701 1115.84684231 1130.33843623 1143.24112215 1147.16494349 1152.70708398 1159.00665803 1199.22228802 1222.74842666 1246.03960105 1258.13084752 1270.77223847 1278.37745030 1308.73998774 1311.41453162 1327.41118921 1337.68378836 1359.55142433 1369.28811086 1370.78532858 1382.71070049 1384.96070714 1390.20357590 1403.90119305 1406.11402402 1407.79393375 1419.05240390 1420.15285705 1435.81918065 1437.24537673 1465.85959925 1471.54826288 1474.98499447 1475.98387166 1479.80757595 1484.21807275 1485.84068384 1490.19743134 1491.68874658 1496.90749801 1502.23000532 1503.89778950 1505.08815470 1515.30238979 1529.93923326 1530.89426931 1649.02685718 1719.68734021 2911.39801450 2948.14899930 2988.89807294 2992.86933077 3003.74505950 3008.01132623 3008.42859917 3013.14196997 3017.21771903 3017.78847367 3019.64338283 3034.82217120 3035.24154238 3039.92379481 3051.94425783 3075.58224986 3076.08011774 3080.25556987 3082.77062262 3085.21400875 3089.45633537 3097.12606971 3099.65494168 3100.94663220 3104.08579910 3114.01331752 3121.04744548 3121.70916024 3192.13454198</array>
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                        </atom>
                        <atom elementType="C" id="a24" x3="-3.56555529" y3="-1.12387436" z3="0.59793853">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a44" x3="2.04953372" y3="-0.37956414" z3="-0.71383021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="2.71683044" y3="0.62827374" z3="-0.47535036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="1.71893206" y3="-0.58781989" z3="-1.76031322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:.7958,3.6833,-1.0126;1.3886,4.4137,-.4295;.6775,4.0866,-2.0353;1.392,2.7553,-1.0759;-.5636,3.4414,-.357;-1.1411,2.7193,-.9595;-1.147,4.3834,-.364;-.4762,2.9412,1.09;-1.5024,2.7859,1.4754;-.0391,3.7561,1.7028;.3486,1.6696,1.3447;.4626,1.5505,2.4355;1.3645,1.7737,.9176;-.2401,.3405,.8593;-.9318,-1.1352,-1.0842;-.9886,-1.8885,-.2779;-.3175,-1.5888,-1.8936;-2.3369,-.8952,-1.6684;-2.7285,-1.8454,-2.086;-2.2507,-.2011,-2.5277;-3.3536,-.3092,-.6831;-4.3238,-.1844,-1.2078;-3.0151,.7023,-.3936;-3.5656,-1.1239,.5979;-4.3305,-.6115,1.213;-2.6288,-1.1107,1.1852;-4.0076,-2.5661,.3549;-3.2159,-3.149,-.1482;-4.2343,-3.0783,1.3076;-4.914,-2.6153,-.28;-.5446,-.506,1.7381;-.2589,.0856,-.5255;-.0957,.9179,-1.2163;4.491,-2.2827,-.3828;4.1467,-3.184,-.9244;5.493,-2.5003,.0311;4.6011,-1.4666,-1.1183;3.5031,-1.8861,.7137;3.4585,-2.6846,1.4782;3.8685,-.9753,1.2185;2.0877,-1.6007,.204;1.4142,-1.4344,1.0667;1.6843,-2.4753,-.3398;2.0495,-.3796,-.7138;2.7168,.6283,-.4754;1.7189,-.5878,-1.7603;</scalar>
</formula>
</molecule>
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                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="1.3886059" y3="4.41374235" z3="-0.42954324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.6774906" y3="4.08658475" z3="-2.03530075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="1.3919727" y3="2.75527729" z3="-1.07586325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.56364141" y3="3.44135126" z3="-0.35696205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.14110181" y3="2.71930885" z3="-0.95951267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.14695873" y3="4.38337699" z3="-0.36404708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.47620833" y3="2.94116537" z3="1.09004996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.50239046" y3="2.78592983" z3="1.47544053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.03913756" y3="3.75614478" z3="1.70275564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.34864659" y3="1.66960313" z3="1.34472071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="1.36450534" y3="1.77369117" z3="0.91763413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.24006098" y3="0.34051232" z3="0.85934804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.93182309" y3="-1.1352401" z3="-1.08416254">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a21" x3="-3.35360426" y3="-0.30918804" z3="-0.68312014">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="-3.56555529" y3="-1.12387436" z3="0.59793853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-4.33048235" y3="-0.61147971" z3="1.21295577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-0.25889931" y3="0.08559913" z3="-0.52545302">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
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                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:.7958,3.6833,-1.0126;1.3886,4.4137,-.4295;.6775,4.0866,-2.0353;1.392,2.7553,-1.0759;-.5636,3.4414,-.357;-1.1411,2.7193,-.9595;-1.147,4.3834,-.364;-.4762,2.9412,1.09;-1.5024,2.7859,1.4754;-.0391,3.7561,1.7028;.3486,1.6696,1.3447;.4626,1.5505,2.4355;1.3645,1.7737,.9176;-.2401,.3405,.8593;-.9318,-1.1352,-1.0842;-.9886,-1.8885,-.2779;-.3175,-1.5888,-1.8936;-2.3369,-.8952,-1.6684;-2.7285,-1.8454,-2.086;-2.2507,-.2011,-2.5277;-3.3536,-.3092,-.6831;-4.3238,-.1844,-1.2078;-3.0151,.7023,-.3936;-3.5656,-1.1239,.5979;-4.3305,-.6115,1.213;-2.6288,-1.1107,1.1852;-4.0076,-2.5661,.3549;-3.2159,-3.149,-.1482;-4.2343,-3.0783,1.3076;-4.914,-2.6153,-.28;-.5446,-.506,1.7381;-.2589,.0856,-.5255;-.0957,.9179,-1.2163;4.491,-2.2827,-.3828;4.1467,-3.184,-.9244;5.493,-2.5003,.0311;4.6011,-1.4666,-1.1183;3.5031,-1.8861,.7137;3.4585,-2.6846,1.4782;3.8685,-.9753,1.2185;2.0877,-1.6007,.204;1.4142,-1.4344,1.0667;1.6843,-2.4753,-.3398;2.0495,-.3796,-.7138;2.7168,.6283,-.4754;1.7189,-.5878,-1.7603;</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">-738.726149041293</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418596238697</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307552802596</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">0.436264835722</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440041573999</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.286107467294</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">0.000053608658</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">0.000116430995</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.369226005137</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356923036156</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">-738.726149041293</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.418596238697</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.307552802596</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">0.436264835722</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.440041573999</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.286107467294</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">0.000053608658</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">0.000116430995</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.369226005137</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356923036156</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-3.13460801" y3="1.40689729" z3="3.21788185">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-4.00457479" y3="1.40046535" z3="2.53377758">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.48605047" y3="2.25441136" z3="2.92878944">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-3.52044534" y3="1.60058647" z3="4.2349">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-2.37469676" y3="0.08279694" z3="3.1415025">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.50685576" y3="0.115112" z3="3.82244357">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-1.96047244" y3="-0.04386753" z3="2.12165148">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.23186677" y3="-1.14614232" z3="3.46806354">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.59803276" y3="-2.05106284" z3="3.3970211">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-3.99707702" y3="-1.2450397" z3="2.67100448">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.96090519" y3="-1.15420515" z3="4.82104223">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-4.6650895" y3="-2.00335178" z3="4.82326235">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.55890089" y3="-0.23109374" z3="4.94543167">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.10649092" y3="-1.34340105" z3="6.07914668">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.32901618" y3="-0.43098834" z3="7.64174067">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-1.68582606" y3="-1.26721262" z3="8.26961407">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-1.34035885" y3="0.47380022" z3="8.28941744">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="0.13747723" y3="-0.67546046" z3="7.2383675">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="0.7643707" y3="-0.73729288" z3="8.15143948">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="0.50459138" y3="0.20827776" z3="6.67982928">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="0.36934317" y3="-1.91701836" z3="6.37071301">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="1.45377237" y3="-1.9952528" z3="6.14700777">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-0.14575072" y3="-1.76783968" z3="5.40428131">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.12537175" y3="-3.23657334" z3="6.97385491">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="0.11558771" y3="-4.05373566" z3="6.26668295">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.22794023" y3="-3.20029309" z3="7.04929172">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.47930387" y3="-3.56528204" z3="8.33795252">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.15799575" y3="-2.83856241" z3="9.10491624">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.16132246" y3="-4.565798" z3="8.68308568">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.58666322" y3="-3.55328116" z3="8.3088609">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.29453661" y3="-2.39233185" z3="6.74687235">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.28630141" y3="-0.27688157" z3="6.49488094">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-2.08803855" y3="0.53909308" z3="5.79382853">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.09085977" y3="1.73344002" z3="9.60525157">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-5.43586134" y3="1.80804521" z3="10.49387426">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-7.13177786" y3="1.90088421" z3="9.93868274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-5.82255315" y3="2.55357535" z3="8.91638645">
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                  </atom>
                  <atom elementType="C" id="a38" x3="-5.93209243" y3="0.37966195" z3="8.91414029">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.27191939" y3="-0.42478161" z3="9.5933653">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a40" x3="-6.58422798" y3="0.34841286" z3="8.0242992">
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                  </atom>
                  <atom elementType="C" id="a41" x3="-4.50277132" y3="0.07785892" z3="8.4554251">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                  <atom elementType="H" id="a42" x3="-4.45240255" y3="-0.95935643" z3="8.07186521">
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                  <atom elementType="H" id="a43" x3="-3.79994411" y3="0.12720637" z3="9.30813894">
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                  <atom elementType="C" id="a44" x3="-4.03856361" y3="1.04546128" z3="7.36764236">
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                  </atom>
                  <atom elementType="O" id="a45" x3="-4.79400402" y3="1.41505246" z3="6.46730527">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.15821215" y3="1.6755235" z3="7.64295582">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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