<?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">0</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="-4.80960705" y3="-2.04511278" z3="1.74957409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.04967793" y3="-1.89591552" z3="0.68317089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.73873014" y3="-1.87939746" z3="2.3219507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51693782" y3="-3.10182267" z3="1.88474492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69053174" y3="-1.1058119" z3="2.19419718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01903792" y3="-0.05582191" z3="2.07742464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.82289556" y3="-1.23096474" z3="1.52190986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21492492" y3="-1.32530217" z3="3.63187943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36237798" y3="-0.65298257" z3="3.83850487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.83353026" y3="-2.35680576" z3="3.74606464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30285624" y3="-1.07856907" z3="4.69233179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1208318" y3="-1.80911227" z3="4.58701083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71350239" y3="-0.06126956" z3="4.56128416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71859661" y3="-1.20586676" z3="6.0669595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97368905" y3="-0.28527091" z3="7.64127565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.18649873" y3="-1.02493848" z3="8.43086683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75135563" y3="0.66755291" z3="8.15456886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74519134" y3="-0.70413719" z3="6.82478407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60460424" y3="0.01623858" z3="5.99759313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94885669" y3="-1.68369175" z3="6.35217964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54717262" y3="-0.79060362" z3="7.63632921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.76868366" y3="0.20030588" z3="8.07905586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.38302579" y3="-1.01011369" z3="6.9456447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52961134" y3="-1.84600345" z3="8.74316752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24026335" y3="-2.82088953" z3="8.30724321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25190319" y3="-1.60023519" z3="9.48425413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.87240135" y3="-1.98032561" z3="9.45585543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83132333" y3="-2.74215491" z3="10.25293953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67062043" y3="-2.27291613" z3="8.75026608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17266679" y3="-1.02364007" z3="9.91982174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77702754" y3="-2.37138476" z3="6.62868972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.01342301" y3="-2.17162554" z3="7.67509725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19166444" y3="-0.11286688" z3="6.75997431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.25310645" y3="0.84119839" z3="6.22614146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02241797" y3="2.77240202" z3="7.05592777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95445162" y3="3.05480052" z3="7.03878227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61132526" y3="3.67328449" z3="6.81176423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19199484" y3="2.04109533" z3="6.24659133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.42946135" y3="2.21599909" z3="8.41912395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37525105" y3="3.02775001" z3="9.16617006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49208569" y3="1.91148783" z3="8.3833071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59664226" y3="1.0439775" z3="8.94222384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94788831" y3="0.77981095" z3="9.95552423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.53871614" y3="1.33148637" z3="9.06107596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73588292" y3="-0.25208943" z3="8.14792291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47570413" y3="-1.35787568" z3="8.71475499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59007248" y3="-0.22253465" z3="7.42942737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8096,-2.0451,1.7496;-5.0497,-1.8959,.6832;-5.7387,-1.8794,2.322;-4.5169,-3.1018,1.8847;-3.6905,-1.1058,2.1942;-4.019,-.0558,2.0774;-2.8229,-1.231,1.5219;-3.2149,-1.3253,3.6319;-2.3624,-.653,3.8385;-2.8335,-2.3568,3.7461;-4.3029,-1.0786,4.6923;-5.1208,-1.8091,4.587;-4.7135,-.0613,4.5613;-3.7186,-1.2059,6.067;-1.9737,-.2853,7.6413;-2.1865,-1.0249,8.4309;-1.7514,.6676,8.1546;-.7452,-.7041,6.8248;-.6046,.0162,5.9976;-.9489,-1.6837,6.3522;.5472,-.7906,7.6363;.7687,.2003,8.0791;1.383,-1.0101,6.9456;.5296,-1.846,8.7432;.2403,-2.8209,8.3072;-.2519,-1.6002,9.4843;1.8724,-1.9803,9.4559;1.8313,-2.7422,10.2529;2.6706,-2.2729,8.7503;2.1727,-1.0236,9.9198;-3.777,-2.3714,6.6287;-4.0134,-2.1716,7.6751;-3.1917,-.1129,6.76;-3.2531,.8412,6.2261;-5.0224,2.7724,7.0559;-3.9545,3.0548,7.0388;-5.6113,3.6733,6.8118;-5.192,2.0411,6.2466;-5.4295,2.216,8.4191;-5.3753,3.0278,9.1662;-6.4921,1.9115,8.3833;-4.5966,1.044,8.9422;-4.9479,.7798,9.9555;-3.5387,1.3315,9.0611;-4.7359,-.2521,8.1479;-4.4757,-1.3579,8.7148;-5.5901,-.2225,7.4294;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260947509053</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">0.004659191461 0.000601598037 0.028077004471 0.008421740283</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="135">-0.121185833 0.000041151 0.000087291 0.000135139 0.000171714 0.000203417 0.000399460 0.000582010 0.000875258 0.001017131 0.001494425 0.001586720 0.002644172 0.002882177 0.003644262 0.004216581 0.004964452 0.005819122 0.006265498 0.007120198 0.007990865 0.009835498 0.012305144 0.015276026 0.016580606 0.017515687 0.019374634 0.021838092 0.023672291 0.029500823 0.032410758 0.032742358 0.034964785 0.036362232 0.039677075 0.040773388 0.044308700 0.046109266 0.046939775 0.049923284 0.050083964 0.052416149 0.052727784 0.053037095 0.053366910 0.054423343 0.056987199 0.058714901 0.062247826 0.065500117 0.066730155 0.070705421 0.072617344 0.073765483 0.074574887 0.076418682 0.079000089 0.081216968 0.081961014 0.085918972 0.090719782 0.093172227 0.100249643 0.102285119 0.110363671 0.110650492 0.111886838 0.112757671 0.115886385 0.116749580 0.122642221 0.128197470 0.133464804 0.137259427 0.139254853 0.140553592 0.148115390 0.150771752 0.161338478 0.166198702 0.167833769 0.176800520 0.179481244 0.184405705 0.191677429 0.203910436 0.208766777 0.215023414 0.222238226 0.233561278 0.243573407 0.286573814 0.302137719 0.313000326 0.341510910 0.362629797 0.397838741 0.418155973 0.472138489 0.521313546 0.534146498 0.579997257 0.599557177 0.622686005 0.629653135 0.696535924 0.742679575 0.752906444 0.758557909 0.766396453 0.778408206 0.784203954 0.788154642 0.793194444 0.794160223 0.801437213 0.816961748 0.826346982 0.831576532 0.834233378 0.840286305 0.848063795 0.856444416 0.875876700 0.879712135 0.892616209 0.899342693 0.905637115 0.917085814 0.924835781 0.932740119 0.941160172 1.058054221 1.084258773 1.280649585</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="-4.8164239" y3="-2.04809582" z3="1.74491793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.05726856" y3="-1.89970911" z3="0.6785561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.74492416" y3="-1.88266868" z3="2.31839231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52275571" y3="-3.1044418" z3="1.88076447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69780828" y3="-1.10819122" z3="2.18882058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0259223" y3="-0.05823881" z3="2.07017956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.8293143" y3="-1.23457058" z3="1.51780616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22445001" y3="-1.32563391" z3="3.62711494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37008114" y3="-0.6552778" z3="3.8326764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.84578056" y3="-2.35780977" z3="3.74453537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30883802" y3="-1.07283537" z3="4.6890737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12834668" y3="-1.80298278" z3="4.59177912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.7198453" y3="-0.05597125" z3="4.55424762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71440592" y3="-1.19706893" z3="6.06114117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96563746" y3="-0.27538114" z3="7.63229404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.18649787" y3="-1.01406277" z3="8.42060349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74408315" y3="0.67786012" z3="8.14574036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.73101066" y3="-0.70121685" z3="6.82681747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58298271" y3="0.01531376" z3="5.99765383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93596836" y3="-1.68169403" z3="6.35707513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5575372" y3="-0.7896013" z3="7.64449325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.77953063" y3="0.20056084" z3="8.08875746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.3957437" y3="-1.00999553" z3="6.95678135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53524686" y3="-1.84622096" z3="8.74996157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2451832" y3="-2.81994848" z3="8.31200316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24763903" y3="-1.59986538" z3="9.48949255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.876727" y3="-1.9837904" z3="9.46467848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.83373228" y3="-2.74650293" z3="10.2608397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67521954" y3="-2.27688132" z3="8.75955926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17823123" y3="-1.02806356" z3="9.92983748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.772149" y3="-2.35991885" z3="6.63001061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.03102312" y3="-2.14772758" z3="7.68384108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17166734" y3="-0.10337556" z3="6.73683525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.2270324" y3="0.84832212" z3="6.19806446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02348847" y3="2.76439774" z3="7.06061137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95481482" y3="3.04387063" z3="7.04527884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.60981433" y3="3.66591547" z3="6.81293241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19238292" y3="2.03100891" z3="6.25315274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43462659" y3="2.21330669" z3="8.42464829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37464982" y3="3.02544905" z3="9.170636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.4994016" y3="1.91592148" z3="8.38975112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60849009" y3="1.03655177" z3="8.94759901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9543789" y3="0.77816301" z3="9.96452237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54711743" y3="1.31347708" z3="9.05889344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75531357" y3="-0.25313491" z3="8.15316355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47951452" y3="-1.36100892" z3="8.70431017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59878668" y3="-0.22889509" z3="7.42450713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8164,-2.0481,1.7449;-5.0573,-1.8997,.6786;-5.7449,-1.8827,2.3184;-4.5228,-3.1044,1.8808;-3.6978,-1.1082,2.1888;-4.0259,-.0582,2.0702;-2.8293,-1.2346,1.5178;-3.2245,-1.3256,3.6271;-2.3701,-.6553,3.8327;-2.8458,-2.3578,3.7445;-4.3088,-1.0728,4.6891;-5.1283,-1.803,4.5918;-4.7198,-.056,4.5542;-3.7144,-1.1971,6.0611;-1.9656,-.2754,7.6323;-2.1865,-1.0141,8.4206;-1.7441,.6779,8.1457;-.731,-.7012,6.8268;-.583,.0153,5.9977;-.936,-1.6817,6.3571;.5575,-.7896,7.6445;.7795,.2006,8.0888;1.3957,-1.01,6.9568;.5352,-1.8462,8.75;.2452,-2.8199,8.312;-.2476,-1.5999,9.4895;1.8767,-1.9838,9.4647;1.8337,-2.7465,10.2608;2.6752,-2.2769,8.7596;2.1782,-1.0281,9.9298;-3.7721,-2.3599,6.63;-4.031,-2.1477,7.6838;-3.1717,-.1034,6.7368;-3.227,.8483,6.1981;-5.0235,2.7644,7.0606;-3.9548,3.0439,7.0453;-5.6098,3.6659,6.8129;-5.1924,2.031,6.2532;-5.4346,2.2133,8.4246;-5.3746,3.0254,9.1706;-6.4994,1.9159,8.3898;-4.6085,1.0366,8.9476;-4.9544,.7782,9.9645;-3.5471,1.3135,9.0589;-4.7553,-.2531,8.1532;-4.4795,-1.361,8.7043;-5.5988,-.2289,7.4245;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261164600741</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">0.001549886670 0.000293918865 0.020511591618 0.008421049120</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="135">-0.121800604 -0.000034973 0.000083570 0.000122040 0.000136776 0.000199378 0.000399744 0.000579658 0.000874787 0.001017999 0.001478926 0.001626420 0.002640992 0.002890672 0.003694810 0.004283184 0.005251651 0.005872910 0.006278664 0.007311259 0.007988792 0.009880093 0.012303242 0.015286421 0.016611436 0.018936732 0.019491171 0.022050489 0.023781033 0.029505849 0.032438225 0.032746116 0.034991089 0.036471199 0.039677713 0.040878229 0.044308110 0.046140420 0.046961651 0.050082744 0.050103575 0.052422548 0.052728232 0.053040683 0.053381874 0.054432461 0.057014401 0.058748040 0.062250999 0.065503043 0.066729650 0.070715337 0.072620930 0.073765715 0.074575778 0.076418581 0.079001427 0.081225881 0.081961214 0.085921753 0.090721000 0.093174857 0.100254549 0.102285780 0.110433954 0.110676171 0.111901568 0.112767035 0.115919044 0.116765168 0.122750146 0.128202572 0.133466468 0.137270900 0.139278609 0.140572032 0.148122152 0.150780765 0.161340466 0.166200714 0.167834173 0.176802356 0.179479898 0.184415233 0.191677364 0.203923610 0.208871839 0.215027504 0.222257834 0.233627083 0.243576020 0.286694199 0.302370833 0.313016390 0.341717611 0.362651181 0.397976161 0.418222974 0.472158822 0.521356503 0.534148490 0.579997174 0.599564249 0.622688881 0.629655274 0.696554978 0.742679703 0.752912964 0.758601088 0.766400940 0.778408331 0.784204044 0.788154734 0.793194756 0.794167115 0.801437350 0.816961948 0.826347135 0.831579353 0.834234794 0.840324566 0.848072365 0.856445112 0.875885906 0.879720543 0.892625744 0.899351921 0.905642707 0.917090055 0.924849598 0.932741693 0.941197648 1.058099881 1.084283512 1.280737143</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="-4.83237555" y3="-2.05391507" z3="1.74136887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07778015" y3="-1.90702647" z3="0.67577469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.75862033" y3="-1.88831359" z3="2.31847251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53757043" y3="-3.10995484" z3="1.87702931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71206283" y3="-1.11288783" z3="2.1788209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.04026456" y3="-0.06319784" z3="2.05817742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.84630333" y3="-1.24158156" z3="1.50472409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23199917" y3="-1.32631066" z3="3.61565205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37231238" y3="-0.66024182" z3="3.81296548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.85947095" y3="-2.36039118" z3="3.73574798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30776671" y3="-1.06198225" z3="4.68359836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13354936" y3="-1.78612125" z3="4.59289681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71214845" y3="-0.04245647" z3="4.54915054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70773883" y3="-1.1900214" z3="6.05338207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95736288" y3="-0.2665082" z3="7.62728236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.18066808" y3="-1.00120294" z3="8.41853166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73707588" y3="0.68956106" z3="8.13624865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71865752" y3="-0.69698973" z3="6.83001635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56252437" y3="0.01701295" z3="6.00002384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92189805" y3="-1.67835978" z3="6.36143331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.56535579" y3="-0.78664239" z3="7.65625615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.78559631" y3="0.20288452" z3="8.10290237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.4077039" y3="-1.0065155" z3="6.97333914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53781892" y3="-1.84466032" z3="8.76063668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24774354" y3="-2.81739684" z3="8.32055015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24700373" y3="-1.5980592" z3="9.49803734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.87690599" y3="-1.98645179" z3="9.47965523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.82937874" y3="-2.750434" z3="10.27444179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67713517" y3="-2.28076632" z3="8.77695823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17979902" y3="-1.03251908" z3="9.94763077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76703193" y3="-2.35227494" z3="6.61939489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.02887848" y3="-2.14210687" z3="7.67560834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16513389" y3="-0.09699187" z3="6.73272242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.21708136" y3="0.85341821" z3="6.19039947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02520703" y3="2.7588079" z3="7.06524929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95610845" y3="3.03648402" z3="7.04985707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61055729" y3="3.66039923" z3="6.81595163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19452509" y3="2.02370062" z3="6.25942905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43609229" y3="2.20913164" z3="8.42960379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37283964" y3="3.0201985" z3="9.17650553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50155198" y3="1.91403296" z3="8.39643178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61062893" y3="1.03026626" z3="8.9478299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96069211" y3="0.76229652" z3="9.96042738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55042189" y3="1.3072023" z3="9.06597198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74790773" y3="-0.25312774" z3="8.14180188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47312841" y3="-1.36288248" z3="8.69252502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59198138" y3="-0.22776718" z3="7.4139373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8324,-2.0539,1.7414;-5.0778,-1.907,.6758;-5.7586,-1.8883,2.3185;-4.5376,-3.11,1.877;-3.7121,-1.1129,2.1788;-4.0403,-.0632,2.0582;-2.8463,-1.2416,1.5047;-3.232,-1.3263,3.6157;-2.3723,-.6602,3.813;-2.8595,-2.3604,3.7357;-4.3078,-1.062,4.6836;-5.1335,-1.7861,4.5929;-4.7121,-.0425,4.5492;-3.7077,-1.19,6.0534;-1.9574,-.2665,7.6273;-2.1807,-1.0012,8.4185;-1.7371,.6896,8.1362;-.7187,-.697,6.83;-.5625,.017,6;-.9219,-1.6784,6.3614;.5654,-.7866,7.6563;.7856,.2029,8.1029;1.4077,-1.0065,6.9733;.5378,-1.8447,8.7606;.2477,-2.8174,8.3206;-.247,-1.5981,9.498;1.8769,-1.9865,9.4797;1.8294,-2.7504,10.2744;2.6771,-2.2808,8.777;2.1798,-1.0325,9.9476;-3.767,-2.3523,6.6194;-4.0289,-2.1421,7.6756;-3.1651,-.097,6.7327;-3.2171,.8534,6.1904;-5.0252,2.7588,7.0652;-3.9561,3.0365,7.0499;-5.6106,3.6604,6.816;-5.1945,2.0237,6.2594;-5.4361,2.2091,8.4296;-5.3728,3.0202,9.1765;-6.5016,1.914,8.3964;-4.6106,1.0303,8.9478;-4.9607,.7623,9.9604;-3.5504,1.3072,9.066;-4.7479,-.2531,8.1418;-4.4731,-1.3629,8.6925;-5.592,-.2278,7.4139;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261242668488</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">0.000620742259 0.000150935793 0.026077857725 0.008421697295</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="135">-0.121869498 0.000034753 0.000083175 0.000127976 0.000158256 0.000206384 0.000398284 0.000580117 0.000877691 0.001022591 0.001511930 0.001633795 0.002663068 0.002896774 0.003693438 0.004283818 0.005310828 0.005872760 0.006312025 0.007305501 0.007995948 0.009889966 0.012303491 0.015287420 0.016611368 0.018943573 0.019495210 0.022066316 0.023799395 0.029506606 0.032441147 0.032747209 0.034995393 0.036484362 0.039677811 0.040883715 0.044308037 0.046149425 0.046965487 0.050083498 0.050141078 0.052423426 0.052728338 0.053041075 0.053384599 0.054433911 0.057029005 0.058760341 0.062269388 0.065519107 0.066732529 0.070725491 0.072624811 0.073765780 0.074575781 0.076418566 0.079003363 0.081233647 0.081961227 0.085921960 0.090721373 0.093175185 0.100258997 0.102286417 0.110454466 0.110683972 0.111907448 0.112767791 0.115929967 0.116766581 0.122806478 0.128204565 0.133468151 0.137274132 0.139293897 0.140582191 0.148124008 0.150791200 0.161342808 0.166201971 0.167834658 0.176802193 0.179498853 0.184417254 0.191677335 0.203930487 0.208899537 0.215034046 0.222260444 0.233645033 0.243575868 0.286693212 0.302408352 0.313020351 0.341827813 0.362662814 0.397980675 0.418259463 0.472164052 0.521374840 0.534148598 0.579997251 0.599570626 0.622709936 0.629655743 0.696566771 0.742679706 0.752913514 0.758601557 0.766401439 0.778408434 0.784204246 0.788158848 0.793195077 0.794170525 0.801438257 0.816962450 0.826348583 0.831580431 0.834236485 0.840343078 0.848073854 0.856452634 0.875892757 0.879720942 0.892635967 0.899357772 0.905648716 0.917091810 0.924851811 0.932743253 0.941243013 1.058103859 1.084284497 1.280741279</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="-4.85110102" y3="-2.0583428" z3="1.7419564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10385801" y3="-1.91356529" z3="0.67773188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77319003" y3="-1.89083435" z3="2.32520701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5562078" y3="-3.11433647" z3="1.87774262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72674879" y3="-1.11736922" z3="2.16940785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.05424707" y3="-0.06762412" z3="2.04734221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.86560395" y3="-1.24956037" z3="1.49001734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23768345" y3="-1.32691108" z3="3.60392868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37276133" y3="-0.66486602" z3="3.79216342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.87029897" y3="-2.36258358" z3="3.72593107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.30412071" y3="-1.05156411" z3="4.67835326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13654162" y3="-1.76893735" z3="4.59377501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70066835" y3="-0.02882534" z3="4.54477343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69598025" y3="-1.18350668" z3="6.04461582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95020607" y3="-0.26078065" z3="7.62524847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.17661007" y3="-0.99466326" z3="8.41650121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7314748" y3="0.69576225" z3="8.13398955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.70806819" y3="-0.69267345" z3="6.83421967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54712677" y3="0.0211278" z3="6.00512084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91022939" y3="-1.67383027" z3="6.36485304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57152767" y3="-0.7835959" z3="7.66715355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.78999538" y3="0.20547511" z3="8.11570657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.41733312" y3="-1.00342512" z3="6.9885315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53772895" y3="-1.84249081" z3="8.77060801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24785697" y3="-2.81436575" z3="8.3285202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24969552" y3="-1.59527772" z3="9.50504777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.87354114" y3="-1.9873046" z3="9.49514503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.82123693" y3="-2.7519819" z3="10.28898139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67620694" y3="-2.28246022" z3="8.7955735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17625199" y3="-1.03442379" z3="9.96536552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.7498575" y3="-2.34793511" z3="6.60668307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.02061034" y3="-2.13971968" z3="7.66552686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15377426" y3="-0.09136998" z3="6.72499474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.20887587" y3="0.86126626" z3="6.18720782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02565555" y3="2.75636067" z3="7.06838253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95707435" y3="3.03589133" z3="7.05359281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61263401" y3="3.65744568" z3="6.82126283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19366667" y3="2.02280131" z3="6.26090685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43548593" y3="2.20266626" z3="8.43138284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.372112" y3="3.01141442" z3="9.18073731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50077123" y3="1.90711107" z3="8.39806898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60905084" y3="1.02268754" z3="8.94546626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96076233" y3="0.74964698" z3="9.95670244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54922244" y3="1.30100192" z3="9.06673704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74413648" y3="-0.2569724" z3="8.13322284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46757807" y3="-1.36889877" z3="8.67867344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5854731" y3="-0.23032517" z3="7.40229135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8511,-2.0583,1.742;-5.1039,-1.9136,.6777;-5.7732,-1.8908,2.3252;-4.5562,-3.1143,1.8777;-3.7267,-1.1174,2.1694;-4.0542,-.0676,2.0473;-2.8656,-1.2496,1.49;-3.2377,-1.3269,3.6039;-2.3728,-.6649,3.7922;-2.8703,-2.3626,3.7259;-4.3041,-1.0516,4.6784;-5.1365,-1.7689,4.5938;-4.7007,-.0288,4.5448;-3.696,-1.1835,6.0446;-1.9502,-.2608,7.6252;-2.1766,-.9947,8.4165;-1.7315,.6958,8.134;-.7081,-.6927,6.8342;-.5471,.0211,6.0051;-.9102,-1.6738,6.3649;.5715,-.7836,7.6672;.79,.2055,8.1157;1.4173,-1.0034,6.9885;.5377,-1.8425,8.7706;.2479,-2.8144,8.3285;-.2497,-1.5953,9.505;1.8735,-1.9873,9.4951;1.8212,-2.752,10.289;2.6762,-2.2825,8.7956;2.1763,-1.0344,9.9654;-3.7499,-2.3479,6.6067;-4.0206,-2.1397,7.6655;-3.1538,-.0914,6.725;-3.2089,.8613,6.1872;-5.0257,2.7564,7.0684;-3.9571,3.0359,7.0536;-5.6126,3.6574,6.8213;-5.1937,2.0228,6.2609;-5.4355,2.2027,8.4314;-5.3721,3.0114,9.1807;-6.5008,1.9071,8.3981;-4.6091,1.0227,8.9455;-4.9608,.7496,9.9567;-3.5492,1.301,9.0667;-4.7441,-.257,8.1332;-4.4676,-1.3689,8.6787;-5.5855,-.2303,7.4023;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261300311613</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">0.000476418649 0.000088234885 0.026745598264 0.008422357775</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="135">-0.121859329 0.000056036 0.000090548 0.000133473 0.000173547 0.000200221 0.000398374 0.000585206 0.000884498 0.001021783 0.001505375 0.001632177 0.002661642 0.002895967 0.003692691 0.004285476 0.005308424 0.005873223 0.006312289 0.007306408 0.007997400 0.009891197 0.012303894 0.015287688 0.016612416 0.018948254 0.019494967 0.022074731 0.023801364 0.029506618 0.032441716 0.032747546 0.034995556 0.036486252 0.039677830 0.040884805 0.044308212 0.046150742 0.046966388 0.050083635 0.050147556 0.052424037 0.052728900 0.053041815 0.053384450 0.054433864 0.057032924 0.058761941 0.062274427 0.065523122 0.066732615 0.070733714 0.072625183 0.073765690 0.074576325 0.076418517 0.079004403 0.081237681 0.081961166 0.085922018 0.090722169 0.093175589 0.100259021 0.102286405 0.110455276 0.110684959 0.111907740 0.112767855 0.115930084 0.116766589 0.122810408 0.128204438 0.133468815 0.137274791 0.139297768 0.140582061 0.148126237 0.150791733 0.161344395 0.166202618 0.167837211 0.176803554 0.179506556 0.184417654 0.191677193 0.203933218 0.208903901 0.215036218 0.222265409 0.233645760 0.243575824 0.286693747 0.302409814 0.313022907 0.341834574 0.362663078 0.397982062 0.418265284 0.472164452 0.521374675 0.534149295 0.580001488 0.599570646 0.622711620 0.629657129 0.696567799 0.742679730 0.752913894 0.758601597 0.766401420 0.778408428 0.784204296 0.788160523 0.793195974 0.794170840 0.801438283 0.816962473 0.826349812 0.831581776 0.834237698 0.840348408 0.848076279 0.856452646 0.875892775 0.879722663 0.892639539 0.899362178 0.905648926 0.917095148 0.924851752 0.932749830 0.941245509 1.058144580 1.084285634 1.280743585</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="-4.8703062" y3="-2.06194759" z3="1.74395156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13060361" y3="-1.91978372" z3="0.6811751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.78773434" y3="-1.89066491" z3="2.33345562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57681695" y3="-3.11820943" z3="1.8806481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.74054795" y3="-1.12229438" z3="2.16018938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.06609062" y3="-0.07214297" z3="2.03635334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.88453605" y3="-1.25942962" z3="1.47527007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24204003" y3="-1.32782005" z3="3.59213415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37211767" y3="-0.66976351" z3="3.77102187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.87985058" y3="-2.36503063" z3="3.71639007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.29909624" y3="-1.0413575" z3="4.67272741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13779855" y3="-1.75219524" z3="4.59434384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68828186" y3="-0.01578191" z3="4.53954315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68507713" y3="-1.1766768" z3="6.03602117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.69795636" y3="-0.688323" z3="6.83723423">
                           <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="0.57729511" y3="-0.78109592" z3="7.67697062">
                           <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 elementType="H" id="a23" x3="1.4263784" y3="-1.00176626" z3="7.00272372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53675469" y3="-1.84024987" z3="8.78004473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24724283" y3="-2.81151276" z3="8.33640886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25349038" y3="-1.5919356" z3="9.51107677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.86901521" y3="-1.98769561" z3="9.51067013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.81166088" y3="-2.75264234" z3="10.30391854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67442722" y3="-2.28402708" z3="8.81474774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17129746" y3="-1.0356116" z3="9.98278494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73454834" y3="-2.3433697" z3="6.59360758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.00834897" y3="-2.13981663" z3="7.65342111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14495026" y3="-0.08557477" z3="6.72034983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.20300137" y3="0.86922484" z3="6.18673694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0257582" y3="2.75481261" z3="7.07181621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95762993" y3="3.03622198" z3="7.05872942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6141208" y3="3.65575128" z3="6.82738501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.19198301" y3="2.02373873" z3="6.26168284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43558767" y3="2.19562628" z3="8.43260038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37378595" y3="3.00173979" z3="9.18495054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5004515" y3="1.89866286" z3="8.39763906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6076788" y3="1.01498936" z3="8.94280264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96083225" y3="0.73639811" z3="9.9518925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54869864" y3="1.29480353" z3="9.06758788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73770056" y3="-0.26107795" z3="8.12452538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45960764" y3="-1.37457783" z3="8.66664453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57791092" y3="-0.2336922" z3="7.39263241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8703,-2.0619,1.744;-5.1306,-1.9198,.6812;-5.7877,-1.8907,2.3335;-4.5768,-3.1182,1.8806;-3.7405,-1.1223,2.1602;-4.0661,-.0721,2.0364;-2.8845,-1.2594,1.4753;-3.242,-1.3278,3.5921;-2.3721,-.6698,3.771;-2.8799,-2.365,3.7164;-4.2991,-1.0414,4.6727;-5.1378,-1.7522,4.5943;-4.6883,-.0158,4.5395;-3.6851,-1.1767,6.036;-1.9431,-.2547,7.6226;-2.1719,-.9877,8.414;-1.7258,.7024,8.1309;-.698,-.6883,6.8372;-.5315,.0253,6.009;-.8991,-1.6693,6.3671;.5773,-.7811,7.677;.7947,.2076,8.1269;1.4264,-1.0018,7.0027;.5368,-1.8402,8.78;.2472,-2.8115,8.3364;-.2535,-1.5919,9.5111;1.869,-1.9877,9.5107;1.8117,-2.7526,10.3039;2.6744,-2.284,8.8147;2.1713,-1.0356,9.9828;-3.7345,-2.3434,6.5936;-4.0083,-2.1398,7.6534;-3.145,-.0856,6.7203;-3.203,.8692,6.1867;-5.0258,2.7548,7.0718;-3.9576,3.0362,7.0587;-5.6141,3.6558,6.8274;-5.192,2.0237,6.2617;-5.4356,2.1956,8.4326;-5.3738,3.0017,9.185;-6.5005,1.8987,8.3976;-4.6077,1.015,8.9428;-4.9608,.7364,9.9519;-3.5487,1.2948,9.0676;-4.7377,-.2611,8.1245;-4.4596,-1.3746,8.6666;-5.5779,-.2337,7.3926;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261349995764</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">0.000353852706 0.000060840091 0.027132934021 0.008420260665</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="135">-0.121859763 0.000047970 0.000092640 0.000134144 0.000183006 0.000201698 0.000398367 0.000582614 0.000882967 0.001021674 0.001506865 0.001631534 0.002663788 0.002896485 0.003692618 0.004285546 0.005312142 0.005873244 0.006312236 0.007306228 0.007998491 0.009891679 0.012303876 0.015288054 0.016612217 0.018949846 0.019494977 0.022076332 0.023801401 0.029506613 0.032441713 0.032747537 0.034995703 0.036486369 0.039677827 0.040884621 0.044308120 0.046151066 0.046966259 0.050083607 0.050148180 0.052423860 0.052728810 0.053041622 0.053384245 0.054433821 0.057032862 0.058762499 0.062274784 0.065524303 0.066732483 0.070733750 0.072625714 0.073765625 0.074576167 0.076418431 0.079005001 0.081238865 0.081961041 0.085922086 0.090722308 0.093175873 0.100259140 0.102286447 0.110455641 0.110685271 0.111907757 0.112767783 0.115930070 0.116766703 0.122810452 0.128204383 0.133468887 0.137274758 0.139297489 0.140582154 0.148125910 0.150792231 0.161344114 0.166202510 0.167836711 0.176803075 0.179506429 0.184417632 0.191677549 0.203934119 0.208903765 0.215036856 0.222264898 0.233644741 0.243576082 0.286694947 0.302409893 0.313022995 0.341834162 0.362663190 0.397982028 0.418265414 0.472164632 0.521374533 0.534149508 0.580001403 0.599570664 0.622711744 0.629657176 0.696567881 0.742679709 0.752914000 0.758601821 0.766401419 0.778408425 0.784204258 0.788160590 0.793196214 0.794170831 0.801438327 0.816962442 0.826350028 0.831581634 0.834237766 0.840348356 0.848076649 0.856452956 0.875892841 0.879723064 0.892639772 0.899363407 0.905648902 0.917095386 0.924851573 0.932750095 0.941247650 1.058146702 1.084291519 1.280743502</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
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               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15773654" y3="-1.92515488" z3="0.68576411">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a5" x3="-3.75337878" y3="-1.12766457" z3="2.1513409">
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                        <atom elementType="H" id="a9" x3="-2.37018039" y3="-0.67604772" z3="3.75009472">
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                        <atom elementType="H" id="a10" x3="-2.88900468" y3="-2.36843545" z3="3.70705761">
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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">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24641397" y3="-2.80848958" z3="8.34389344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.16544858" y3="-1.0357054" z3="9.99949474">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.99723492" y3="-2.13917981" z3="7.64167126">
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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>
                        <atom elementType="H" id="a37" x3="-5.61622813" y3="3.65434442" z3="6.83430813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.18963962" y3="2.02572668" z3="6.26219466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43577273" y3="2.18801206" z3="8.4335965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37648433" y3="2.99109672" z3="9.18939731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.4999225" y3="1.88877514" z3="8.39638472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60570994" y3="1.00712658" z3="8.93969968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95931006" y3="0.72346416" z3="9.94720678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73199447" y3="-0.26563609" z3="8.11578189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45269667" y3="-1.38089751" z3="8.65377787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57056782" y3="-0.23700718" z3="7.38205025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.8899,-2.0645,1.7471;-5.1577,-1.9252,.6858;-5.8023,-1.8876,2.3428;-4.5994,-3.1214,1.8853;-3.7534,-1.1277,2.1513;-4.0756,-.0767,2.0255;-2.903,-1.2711,1.4607;-3.2455,-1.3295,3.5806;-2.3702,-.676,3.7501;-2.889,-2.3684,3.7071;-4.2931,-1.0314,4.6671;-5.1383,-1.7352,4.5948;-4.6742,-.0028,4.534;-3.6732,-1.1701,6.0274;-1.9363,-.2496,7.621;-2.1675,-.9824,8.4119;-1.7203,.7076,8.1296;-.6886,-.6841,6.8403;-.5178,.0297,6.0132;-.8888,-1.6646,6.369;.5827,-.7786,7.6859;.7994,.2097,8.1368;1.4346,-1.0005,7.0156;.5355,-1.8377,8.7888;.2464,-2.8085,8.3439;-.2577,-1.5881,9.5162;1.864,-1.9873,9.5258;1.8015,-2.7522,10.3187;2.6723,-2.2848,8.8338;2.1654,-1.0357,9.9995;-3.7178,-2.3391,6.5807;-3.9972,-2.1392,7.6417;-3.1357,-.0802,6.7154;-3.1965,.8769,6.1864;-5.0259,2.7538,7.0755;-3.9585,3.0379,7.0647;-5.6162,3.6543,6.8343;-5.1896,2.0257,6.2622;-5.4358,2.188,8.4336;-5.3765,2.9911,9.1894;-6.4999,1.8888,8.3964;-4.6057,1.0071,8.9397;-4.9593,.7235,9.9472;-3.5475,1.2888,9.0669;-4.732,-.2656,8.1158;-4.4527,-1.3809,8.6538;-5.5706,-.237,7.3821;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261394127492</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.000300085662 0.000056262690 0.026460498474 0.008422624867</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="135">-0.121859274 0.000053781 0.000092060 0.000134168 0.000174664 0.000203326 0.000398364 0.000584169 0.000884057 0.001021570 0.001506078 0.001631875 0.002663879 0.002896476 0.003692751 0.004285629 0.005312192 0.005873155 0.006312179 0.007306047 0.007998854 0.009891546 0.012303805 0.015288092 0.016612101 0.018950106 0.019495430 0.022076941 0.023801537 0.029506609 0.032441772 0.032747527 0.034995712 0.036486372 0.039677827 0.040884425 0.044308074 0.046151113 0.046966320 0.050083546 0.050148173 0.052423684 0.052728607 0.053041479 0.053383878 0.054433805 0.057033038 0.058762260 0.062274835 0.065523995 0.066731728 0.070734241 0.072625567 0.073765427 0.074576060 0.076418254 0.079005016 0.081238940 0.081960942 0.085922044 0.090722341 0.093175910 0.100259104 0.102286459 0.110455972 0.110685392 0.111907766 0.112767688 0.115930013 0.116766841 0.122810570 0.128204233 0.133468739 0.137274758 0.139297332 0.140581841 0.148125733 0.150792148 0.161343832 0.166202428 0.167836356 0.176802735 0.179506420 0.184417614 0.191677294 0.203934150 0.208903866 0.215035509 0.222265052 0.233642605 0.243575817 0.286695322 0.302409899 0.313022842 0.341833770 0.362663274 0.397982013 0.418265356 0.472164629 0.521374388 0.534149480 0.580001398 0.599570682 0.622711718 0.629657248 0.696567975 0.742679666 0.752914005 0.758601917 0.766401413 0.778408418 0.784204249 0.788160623 0.793196208 0.794170804 0.801438330 0.816962378 0.826350130 0.831581579 0.834237846 0.840348335 0.848076688 0.856452965 0.875892868 0.879723113 0.892639811 0.899363393 0.905648842 0.917095723 0.924851341 0.932750491 0.941247682 1.058147227 1.084292719 1.280742789</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="-4.90963715" y3="-2.06600534" z3="1.75038041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18419704" y3="-1.92966323" z3="0.69045261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.81691013" y3="-1.88206426" z3="2.35172076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.62365239" y3="-3.12383477" z3="1.89095287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.76540576" y3="-1.1334285" z3="2.14279986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08291946" y3="-0.08133154" z3="2.01450404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.92057709" y3="-1.28449337" z3="1.44696699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24883192" y3="-1.33186417" z3="3.56944819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36803776" y3="-0.68353287" z3="3.72992374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.89876504" y3="-2.37261791" z3="3.69851607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.28716539" y3="-1.02143465" z3="4.66127632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1389285" y3="-1.71807857" z3="4.59517877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.66006745" y3="0.0100589" z3="4.52794002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6618925" y3="-1.16351485" z3="6.01887008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92949896" y3="-0.24405313" z3="7.61876315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.16296809" y3="-0.97623381" z3="8.40954117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71460495" y3="0.71350522" z3="8.12724611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67935269" y3="-0.6799185" z3="6.84277097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50394027" y3="0.03381058" z3="6.01654096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87882472" y3="-1.66019443" z3="6.37065584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.58798836" y3="-0.77629202" z3="7.69424715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.80423522" y3="0.21183683" z3="8.14599658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.44266455" y3="-0.99974661" z3="7.02805299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53396368" y3="-1.83493622" z3="8.79735461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24548323" y3="-2.80544364" z3="8.35142609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26218197" y3="-1.58393646" z3="9.52101225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85865056" y3="-1.98640387" z3="9.5408337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.79105443" y3="-2.75107128" z3="10.33356814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66994353" y3="-2.28539673" z3="8.85293669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15926712" y3="-1.03525637" z3="10.01590249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70173928" y3="-2.33469037" z3="6.56745164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.98500079" y3="-2.13943117" z3="7.62950048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12716133" y3="-0.07462954" z3="6.71096144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.19097327" y3="0.88460192" z3="6.18622112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0258014" y3="2.75266112" z3="7.07952466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95906784" y3="3.03951525" z3="7.07144381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61803156" y3="3.65269773" z3="6.8411897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.18647908" y3="2.0275968" z3="6.26286018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43625301" y3="2.18011029" z3="8.43456243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.38002117" y3="2.98010593" z3="9.19387009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49961859" y3="1.87841071" z3="8.39453787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60401376" y3="0.99913779" z3="8.93684388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95856361" y3="0.71008639" z3="9.942466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54677045" y3="1.2829498" z3="9.0670258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72546813" y3="-0.27021835" z3="8.10709282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.44435461" y3="-1.38709527" z3="8.64156686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56305763" y3="-0.2409362" z3="7.3724534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.9096,-2.066,1.7504;-5.1842,-1.9297,.6905;-5.8169,-1.8821,2.3517;-4.6237,-3.1238,1.891;-3.7654,-1.1334,2.1428;-4.0829,-.0813,2.0145;-2.9206,-1.2845,1.447;-3.2488,-1.3319,3.5694;-2.368,-.6835,3.7299;-2.8988,-2.3726,3.6985;-4.2872,-1.0214,4.6613;-5.1389,-1.7181,4.5952;-4.6601,.0101,4.5279;-3.6619,-1.1635,6.0189;-1.9295,-.2441,7.6188;-2.163,-.9762,8.4095;-1.7146,.7135,8.1272;-.6794,-.6799,6.8428;-.5039,.0338,6.0165;-.8788,-1.6602,6.3707;.588,-.7763,7.6942;.8042,.2118,8.146;1.4427,-.9997,7.0281;.534,-1.8349,8.7974;.2455,-2.8054,8.3514;-.2622,-1.5839,9.521;1.8587,-1.9864,9.5408;1.7911,-2.7511,10.3336;2.6699,-2.2854,8.8529;2.1593,-1.0353,10.0159;-3.7017,-2.3347,6.5675;-3.985,-2.1394,7.6295;-3.1272,-.0746,6.711;-3.191,.8846,6.1862;-5.0258,2.7527,7.0795;-3.9591,3.0395,7.0714;-5.618,3.6527,6.8412;-5.1865,2.0276,6.2629;-5.4363,2.1801,8.4346;-5.38,2.9801,9.1939;-6.4996,1.8784,8.3945;-4.604,.9991,8.9368;-4.9586,.7101,9.9425;-3.5468,1.2829,9.067;-4.7255,-.2702,8.1071;-4.4444,-1.3871,8.6416;-5.5631,-.2409,7.3725;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261433577077</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">0.000258871622 0.000052778685 0.026120184481 0.008422576869</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001738313361 0.001158875574</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121858784 0.000050028 0.000093129 0.000133773 0.000177100 0.000202682 0.000398387 0.000583377 0.000883803 0.001021531 0.001506080 0.001631818 0.002664040 0.002896489 0.003692800 0.004285661 0.005312281 0.005873052 0.006312181 0.007305848 0.007998872 0.009891534 0.012303593 0.015288152 0.016611887 0.018950433 0.019495426 0.022077108 0.023801495 0.029506606 0.032441680 0.032747515 0.034995740 0.036486263 0.039677828 0.040884140 0.044307986 0.046151134 0.046966002 0.050083472 0.050147996 0.052423454 0.052728363 0.053041263 0.053383429 0.054433791 0.057032733 0.058761984 0.062274790 0.065523881 0.066730796 0.070733589 0.072625460 0.073765198 0.074575922 0.076417988 0.079005047 0.081238999 0.081960715 0.085922014 0.090722359 0.093175953 0.100259079 0.102286450 0.110456094 0.110685453 0.111907722 0.112767593 0.115929933 0.116766867 0.122810443 0.128204082 0.133468547 0.137274747 0.139297051 0.140581514 0.148125180 0.150792113 0.161343411 0.166202257 0.167835673 0.176801958 0.179506411 0.184417536 0.191677065 0.203934091 0.208903505 0.215033272 0.222263683 0.233640021 0.243575022 0.286695375 0.302409885 0.313022023 0.341833405 0.362663294 0.397982000 0.418265294 0.472164624 0.521374230 0.534149421 0.580001240 0.599570703 0.622711726 0.629657203 0.696567977 0.742679620 0.752914007 0.758602035 0.766401409 0.778408407 0.784204171 0.788160620 0.793195776 0.794170769 0.801438332 0.816962265 0.826349931 0.831581191 0.834237832 0.840348209 0.848076707 0.856452965 0.875892764 0.879723059 0.892639829 0.899363329 0.905648729 0.917095689 0.924851059 0.932750166 0.941247649 1.058147499 1.084292818 1.280741210</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="-4.9296064" y3="-2.06646873" z3="1.75386293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21031723" y3="-1.93309157" z3="0.6951767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.83173217" y3="-1.8738876" z3="2.3602749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.64967388" y3="-3.12555049" z3="1.89732397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.77660497" y3="-1.13970325" z3="2.13447244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08801813" y3="-0.08609842" z3="2.00346826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.93749226" y3="-1.29956581" z3="1.43366629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25188968" y3="-1.3352683" z3="3.55858934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.365046" y3="-0.69298633" z3="3.71014667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.90919591" y3="-2.37812997" z3="3.69036869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.28075431" y3="-1.0115969" z3="4.65547122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1394294" y3="-1.70046591" z3="4.5956697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.64471419" y3="0.02295858" z3="4.52139592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65032084" y3="-1.15692197" z3="6.01038805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92284921" y3="-0.23890365" z3="7.61695127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1586447" y3="-0.97076874" z3="8.40735555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70906107" y3="0.71879875" z3="8.12561903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67040925" y3="-0.67590196" z3="6.84539455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49088604" y3="0.03781591" z3="6.02008889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86919537" y3="-1.65587605" z3="6.37245625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59320472" y3="-0.77390556" z3="7.70225875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.80906041" y3="0.21405458" z3="8.15458224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.45038737" y3="-0.99896977" z3="7.03986347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53271055" y3="-1.83200219" z3="8.80559119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24489905" y3="-2.8022987" z3="8.3587799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26637381" y3="-1.57961628" z3="9.52550257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85361223" y3="-1.98499849" z3="9.555441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.78108658" y3="-2.74929339" z3="10.34810088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66783323" y3="-2.28535308" z3="8.87162575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15319871" y3="-1.03411126" z3="10.0316863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6855949" y3="-2.33027588" z3="6.55447625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.97372073" y3="-2.13921807" z3="7.61760266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11834942" y3="-0.06925256" z3="6.70631203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.18495522" y3="0.89218801" z3="6.18606221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02593592" y3="2.75154716" z3="7.08366437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95995862" y3="3.04126066" z3="7.07849016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62016357" y3="3.65105338" z3="6.84832357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.1834858" y3="2.0296177" z3="6.26361791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43698791" y3="2.17206395" z3="8.43555895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.38395955" y3="2.9688542" z3="9.19846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49950215" y3="1.86778435" z3="8.39259454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60247818" y3="0.99106249" z3="8.93395204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95776361" y3="0.69676042" z3="9.93778453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54613766" y3="1.27695624" z3="9.06691814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7195636" y3="-0.27490532" z3="8.09853695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.43694388" y3="-1.39336006" z3="8.62910012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5557614" y3="-0.24469285" z3="7.36232473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9296,-2.0665,1.7539;-5.2103,-1.9331,.6952;-5.8317,-1.8739,2.3603;-4.6497,-3.1256,1.8973;-3.7766,-1.1397,2.1345;-4.088,-.0861,2.0035;-2.9375,-1.2996,1.4337;-3.2519,-1.3353,3.5586;-2.365,-.693,3.7101;-2.9092,-2.3781,3.6904;-4.2808,-1.0116,4.6555;-5.1394,-1.7005,4.5957;-4.6447,.023,4.5214;-3.6503,-1.1569,6.0104;-1.9228,-.2389,7.617;-2.1586,-.9708,8.4074;-1.7091,.7188,8.1256;-.6704,-.6759,6.8454;-.4909,.0378,6.0201;-.8692,-1.6559,6.3725;.5932,-.7739,7.7023;.8091,.2141,8.1546;1.4504,-.999,7.0399;.5327,-1.832,8.8056;.2449,-2.8023,8.3588;-.2664,-1.5796,9.5255;1.8536,-1.985,9.5554;1.7811,-2.7493,10.3481;2.6678,-2.2854,8.8716;2.1532,-1.0341,10.0317;-3.6856,-2.3303,6.5545;-3.9737,-2.1392,7.6176;-3.1183,-.0693,6.7063;-3.185,.8922,6.1861;-5.0259,2.7515,7.0837;-3.96,3.0413,7.0785;-5.6202,3.6511,6.8483;-5.1835,2.0296,6.2636;-5.437,2.1721,8.4356;-5.384,2.9689,9.1985;-6.4995,1.8678,8.3926;-4.6025,.9911,8.934;-4.9578,.6968,9.9378;-3.5461,1.277,9.0669;-4.7196,-.2749,8.0985;-4.4369,-1.3934,8.6291;-5.5558,-.2447,7.3623;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261468761712</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">0.000218358514 0.000054031459 0.027424713261 0.008423448609</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002060831025 0.001373887350</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121858266 0.000059256 0.000091803 0.000133770 0.000167061 0.000202262 0.000398392 0.000584082 0.000884111 0.001021584 0.001506006 0.001631876 0.002664131 0.002896495 0.003692827 0.004285687 0.005312237 0.005872923 0.006312178 0.007305609 0.007998855 0.009891376 0.012303319 0.015288142 0.016611659 0.018950348 0.019495481 0.022077148 0.023801501 0.029506601 0.032441624 0.032747503 0.034995735 0.036486145 0.039677827 0.040883842 0.044307902 0.046151077 0.046965768 0.050083390 0.050147675 0.052423223 0.052728086 0.053041026 0.053382922 0.054433771 0.057032474 0.058761474 0.062274809 0.065523302 0.066729384 0.070733211 0.072625064 0.073764952 0.074575789 0.076417632 0.079005047 0.081238889 0.081960503 0.085921906 0.090722352 0.093175954 0.100259045 0.102286423 0.110456178 0.110685487 0.111907661 0.112767476 0.115929838 0.116766888 0.122810352 0.128203837 0.133468326 0.137274743 0.139296800 0.140580998 0.148124581 0.150791950 0.161342948 0.166202057 0.167835050 0.176801068 0.179506391 0.184417458 0.191676812 0.203933945 0.208903129 0.215029972 0.222262065 0.233636730 0.243573931 0.286695040 0.302409867 0.313020996 0.341832972 0.362663251 0.397981977 0.418265243 0.472164589 0.521374053 0.534149348 0.580001019 0.599570720 0.622711714 0.629657100 0.696567955 0.742679549 0.752914002 0.758602123 0.766401404 0.778408395 0.784204062 0.788160605 0.793195106 0.794170723 0.801438333 0.816962125 0.826349617 0.831580595 0.834237801 0.840348059 0.848076720 0.856452942 0.875892490 0.879722920 0.892639812 0.899363216 0.905648595 0.917095620 0.924850732 0.932749775 0.941247579 1.058147682 1.084292833 1.280739806</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="-4.94960508" y3="-2.06593965" z3="1.75735661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23567415" y3="-1.93556949" z3="0.69974639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.84662387" y3="-1.86337598" z3="2.36810658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.67709859" y3="-3.12649824" z3="1.90437272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.78708516" y3="-1.14633059" z3="2.12640069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.09118948" y3="-0.09095753" z3="1.9923162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.95369607" y3="-1.31601156" z3="1.4210735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2549249" y3="-1.3394124" z3="3.54812878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36188061" y3="-0.70378899" z3="3.6910918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.92024999" y3="-2.38447321" z3="3.68287205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.27435518" y3="-1.00204401" z3="4.64954147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13989983" y3="-1.68289399" z3="4.5960211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.62912804" y3="0.03547792" z3="4.51428453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63911216" y3="-1.15045805" z3="6.00189787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9163663" y3="-0.23353483" z3="7.61482317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.15434076" y3="-0.96481222" z3="8.40513742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70360399" y3="0.72448932" z3="8.12332259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.66173491" y3="-0.67198809" z3="6.84769449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.47799999" y3="0.04147524" z3="6.02308051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85989344" y3="-1.65179198" z3="6.37422444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59821149" y3="-0.77151963" z3="7.70992994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81372725" y3="0.2163451" z3="8.16264173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.4578687" y3="-0.99832117" z3="7.05133488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53135455" y3="-1.82886569" z3="8.81366906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24430102" y3="-2.79906222" z3="8.36616583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27066093" y3="-1.57502807" z3="9.52978823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84849158" y3="-1.98314386" z3="9.56986253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.77112894" y3="-2.74692676" z3="10.36257115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66563424" y3="-2.28492127" z3="8.89017606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14699229" y3="-1.03240822" z3="10.04709909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66975309" y3="-2.32597844" z3="6.54137005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.96183083" y3="-2.13947142" z3="7.60552537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1100484" y3="-0.06386454" z3="6.70187057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.179525" y3="0.89959764" z3="6.1858502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02589271" y3="2.75036436" z3="7.08800777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96066019" y3="3.04284952" z3="7.08597789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62202088" y3="3.64937705" z3="6.85562139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.18019797" y3="2.03169106" z3="6.26448673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43778979" y3="2.16387243" z3="8.43661543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.3881323" y3="2.95740468" z3="9.20312501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49943582" y3="1.85702635" z3="8.39047508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60108408" y3="0.98286153" z3="8.93125701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95727796" y3="0.68326297" z3="9.9331966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54568073" y3="1.27082808" z3="9.06720992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71342872" y3="-0.27967538" z3="8.09014417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.42877525" y3="-1.39969377" z3="8.6169854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54853694" y3="-0.24882473" z3="7.35290187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9496,-2.0659,1.7574;-5.2357,-1.9356,.6997;-5.8466,-1.8634,2.3681;-4.6771,-3.1265,1.9044;-3.7871,-1.1463,2.1264;-4.0912,-.091,1.9923;-2.9537,-1.316,1.4211;-3.2549,-1.3394,3.5481;-2.3619,-.7038,3.6911;-2.9202,-2.3845,3.6829;-4.2744,-1.002,4.6495;-5.1399,-1.6829,4.596;-4.6291,.0355,4.5143;-3.6391,-1.1505,6.0019;-1.9164,-.2335,7.6148;-2.1543,-.9648,8.4051;-1.7036,.7245,8.1233;-.6617,-.672,6.8477;-.478,.0415,6.0231;-.8599,-1.6518,6.3742;.5982,-.7715,7.7099;.8137,.2163,8.1626;1.4579,-.9983,7.0513;.5314,-1.8289,8.8137;.2443,-2.7991,8.3662;-.2707,-1.575,9.5298;1.8485,-1.9831,9.5699;1.7711,-2.7469,10.3626;2.6656,-2.2849,8.8902;2.147,-1.0324,10.0471;-3.6698,-2.326,6.5414;-3.9618,-2.1395,7.6055;-3.11,-.0639,6.7019;-3.1795,.8996,6.1859;-5.0259,2.7504,7.088;-3.9607,3.0428,7.086;-5.622,3.6494,6.8556;-5.1802,2.0317,6.2645;-5.4378,2.1639,8.4366;-5.3881,2.9574,9.2031;-6.4994,1.857,8.3905;-4.6011,.9829,8.9313;-4.9573,.6833,9.9332;-3.5457,1.2708,9.0672;-4.7134,-.2797,8.0901;-4.4288,-1.3997,8.617;-5.5485,-.2488,7.3529;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261500101529</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">0.000198089363 0.000054431720 0.029002211949 0.008419358293</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002271701992 0.001514467994</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121857684 0.000053944 0.000092812 0.000133294 0.000172603 0.000201291 0.000398408 0.000584060 0.000884046 0.001021577 0.001506119 0.001631882 0.002664284 0.002896510 0.003692902 0.004285685 0.005312276 0.005872793 0.006312163 0.007305359 0.007998771 0.009891267 0.012303021 0.015288156 0.016611444 0.018950352 0.019495364 0.022077140 0.023801460 0.029506598 0.032441524 0.032747488 0.034995740 0.036486012 0.039677827 0.040883486 0.044307819 0.046151028 0.046965410 0.050083317 0.050147306 0.052422936 0.052727778 0.053040758 0.053382321 0.054433748 0.057031968 0.058760943 0.062274727 0.065522786 0.066727673 0.070732112 0.072624657 0.073764677 0.074575590 0.076417169 0.079005055 0.081238806 0.081960237 0.085921756 0.090722341 0.093175957 0.100259006 0.102286374 0.110456224 0.110685521 0.111907542 0.112767334 0.115929719 0.116766884 0.122810132 0.128203559 0.133468088 0.137274739 0.139296483 0.140580404 0.148123678 0.150791785 0.161342404 0.166201832 0.167834432 0.176799894 0.179506355 0.184417364 0.191676529 0.203933736 0.208902493 0.215025262 0.222259581 0.233632800 0.243572425 0.286694420 0.302409840 0.313019621 0.341832562 0.362663124 0.397981958 0.418265203 0.472164553 0.521373855 0.534149258 0.580000701 0.599570733 0.622711710 0.629656951 0.696567910 0.742679458 0.752913996 0.758602190 0.766401401 0.778408380 0.784203923 0.788160574 0.793194134 0.794170665 0.801438331 0.816961948 0.826349184 0.831579772 0.834237763 0.840347888 0.848076731 0.856452894 0.875891922 0.879722601 0.892639748 0.899363050 0.905648416 0.917095564 0.924850355 0.932749423 0.941247472 1.058147681 1.084292713 1.280738005</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="-4.9697623" y3="-2.06425125" z3="1.76082332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.26080703" y3="-1.93649958" z3="0.70424816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.8614441" y3="-1.85048807" z3="2.37565787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.7061008" y3="-3.12655386" z3="1.91154174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.79668964" y3="-1.15349381" z3="2.11856332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.09203775" y3="-0.0960157" z3="1.98126567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.96914866" y3="-1.33409698" z3="1.40901892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25774061" y3="-1.34485278" z3="3.53799321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3577877" y3="-0.71705974" z3="3.67258139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.93240447" y3="-2.39247818" z3="3.67582389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.26755623" y3="-0.99253681" z3="4.64357798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14058767" y3="-1.66450936" z3="4.59637799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.61214189" y3="0.04820697" z3="4.50673888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62798205" y3="-1.14418923" z3="5.99356812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91015123" y3="-0.22907406" z3="7.6133111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1504099" y3="-0.96029505" z3="8.40301661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69852185" y3="0.72894425" z3="8.12229209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.65332768" y3="-0.66829478" z3="6.85031119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46597621" y3="0.0451598" z3="6.02655495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85064227" y3="-1.64787422" z3="6.37610313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60318123" y3="-0.76896036" z3="7.71745275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81819315" y3="0.218871" z3="8.17049827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.46511798" y3="-0.99722891" z3="7.06238297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53057952" y3="-1.82556789" z3="8.82154168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24445823" y3="-2.79574789" z3="8.37341028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27423607" y3="-1.57051571" z3="9.53405049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84415322" y3="-1.98068309" z3="9.58369259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.76242753" y3="-2.74394812" z3="10.37645117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66408018" y3="-2.28362651" z3="8.90791712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14138058" y3="-1.0299837" z3="10.06180484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65469907" y3="-2.3217847" z3="6.52852612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95133288" y3="-2.13957068" z3="7.59360265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10168488" y3="-0.05893625" z3="6.69761471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17342209" y3="0.90654923" z3="6.18583373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02628618" y3="2.74936301" z3="7.09237144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96181434" y3="3.04460174" z3="7.09345695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62434147" y3="3.6478796" z3="6.86304229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.17738839" y3="2.0340158" z3="6.26536807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43890678" y3="2.15576856" z3="8.43763923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.39260621" y3="2.94595379" z3="9.20780429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49965274" y3="1.84631916" z3="8.38836166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59991514" y3="0.97476457" z3="8.92838455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95678332" y3="0.66991715" z3="9.92849144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54543216" y3="1.26478293" z3="9.06710367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70786919" y3="-0.28432974" z3="8.08166249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.42194151" y3="-1.40587222" z3="8.60472705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54152317" y3="-0.25244106" z3="7.34278981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9698,-2.0643,1.7608;-5.2608,-1.9365,.7042;-5.8614,-1.8505,2.3757;-4.7061,-3.1266,1.9115;-3.7967,-1.1535,2.1186;-4.092,-.096,1.9813;-2.9691,-1.3341,1.409;-3.2577,-1.3449,3.538;-2.3578,-.7171,3.6726;-2.9324,-2.3925,3.6758;-4.2676,-.9925,4.6436;-5.1406,-1.6645,4.5964;-4.6121,.0482,4.5067;-3.628,-1.1442,5.9936;-1.9102,-.2291,7.6133;-2.1504,-.9603,8.403;-1.6985,.7289,8.1223;-.6533,-.6683,6.8503;-.466,.0452,6.0266;-.8506,-1.6479,6.3761;.6032,-.769,7.7175;.8182,.2189,8.1705;1.4651,-.9972,7.0624;.5306,-1.8256,8.8215;.2445,-2.7957,8.3734;-.2742,-1.5705,9.5341;1.8442,-1.9807,9.5837;1.7624,-2.7439,10.3765;2.6641,-2.2836,8.9079;2.1414,-1.03,10.0618;-3.6547,-2.3218,6.5285;-3.9513,-2.1396,7.5936;-3.1017,-.0589,6.6976;-3.1734,.9065,6.1858;-5.0263,2.7494,7.0924;-3.9618,3.0446,7.0935;-5.6243,3.6479,6.863;-5.1774,2.034,6.2654;-5.4389,2.1558,8.4376;-5.3926,2.946,9.2078;-6.4997,1.8463,8.3884;-4.5999,.9748,8.9284;-4.9568,.6699,9.9285;-3.5454,1.2648,9.0671;-4.7079,-.2843,8.0817;-4.4219,-1.4059,8.6047;-5.5415,-.2524,7.3428;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261527802145</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">0.000262871182 0.000066900164 0.029983209239 0.008420327029</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001711865093 0.001141243395</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121857045 0.000076986 0.000087972 0.000132132 0.000156557 0.000200832 0.000398438 0.000584424 0.000884197 0.001021760 0.001506111 0.001631884 0.002664294 0.002896511 0.003692925 0.004285688 0.005312282 0.005872621 0.006312161 0.007305051 0.007998704 0.009891158 0.012302692 0.015288136 0.016611186 0.018950262 0.019495300 0.022077086 0.023801419 0.029506594 0.032441449 0.032747476 0.034995740 0.036485888 0.039677827 0.040883154 0.044307734 0.046150941 0.046965109 0.050083242 0.050146875 0.052422667 0.052727453 0.053040476 0.053381665 0.054433715 0.057031373 0.058760226 0.062274730 0.065521977 0.066725579 0.070731200 0.072624105 0.073764429 0.074575395 0.076416590 0.079005068 0.081238672 0.081960007 0.085921563 0.090722315 0.093175948 0.100258958 0.102286320 0.110456266 0.110685563 0.111907369 0.112767162 0.115929587 0.116766896 0.122809930 0.128203247 0.133467838 0.137274746 0.139296173 0.140579700 0.148122814 0.150791576 0.161341836 0.166201577 0.167833878 0.176798683 0.179506311 0.184417265 0.191676299 0.203933466 0.208901909 0.215019827 0.222256950 0.233628163 0.243570669 0.286693801 0.302409813 0.313018085 0.341832098 0.362662928 0.397981936 0.418265185 0.472164501 0.521373653 0.534149183 0.580000353 0.599570743 0.622711690 0.629656786 0.696567864 0.742679361 0.752913989 0.758602254 0.766401397 0.778408367 0.784203803 0.788160543 0.793193053 0.794170598 0.801438334 0.816961760 0.826348748 0.831578836 0.834237719 0.840347717 0.848076740 0.856452850 0.875891317 0.879722211 0.892639690 0.899362904 0.905648264 0.917095505 0.924849955 0.932749042 0.941247383 1.058147740 1.084292825 1.280736734</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="-4.99013073" y3="-2.06166265" z3="1.76445411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.28578594" y3="-1.9365867" z3="0.70883654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.87633232" y3="-1.83598085" z3="2.38294634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.73608401" y3="-3.12572217" z3="1.91936799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.80622269" y3="-1.16054817" z3="2.1108835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0922447" y3="-0.10096523" z3="1.97012287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.98471877" y3="-1.35251218" z3="1.39733342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26067306" y3="-1.35037138" z3="3.52805784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35427238" y3="-0.73036659" z3="3.65454975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.94442286" y3="-2.4002487" z3="3.66902983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.26082159" y3="-0.98381435" z3="4.63748396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14065894" y3="-1.64721125" z3="4.59646612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59578735" y3="0.05967194" z3="4.49887818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61708085" y3="-1.13842797" z3="5.98520579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90411356" y3="-0.22462387" z3="7.61145954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.14650659" y3="-0.95560906" z3="8.4007485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69374565" y3="0.73355863" z3="8.12067045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.64500697" y3="-0.66470841" z3="6.85273086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.4539235" y3="0.04861752" z3="6.02969929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84133666" y3="-1.64417338" z3="6.37795327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60802801" y3="-0.76632281" z3="7.72493149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82243028" y3="0.22155633" z3="8.17817612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.47233262" y3="-0.99608112" z3="7.07348744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52974803" y3="-1.82204111" z3="8.82953748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24464081" y3="-2.79229844" z3="8.38093911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27787694" y3="-1.56572617" z3="9.53840139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83977984" y3="-1.97779824" z3="9.59766264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.75373208" y3="-2.74041902" z3="10.39060658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66251422" y3="-2.2819862" z3="8.92586178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13569345" y3="-1.02703787" z3="10.07647401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63978497" y3="-2.31803723" z3="6.51574458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.94043859" y3="-2.14014072" z3="7.58164367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09365916" y3="-0.05433688" z3="6.69326011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16771399" y3="0.9129685" z3="6.18539025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02608221" y3="2.748374" z3="7.09673079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96232934" y3="3.04617369" z3="7.10126144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62585709" y3="3.64650251" z3="6.87042052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.17387252" y3="2.03652819" z3="6.26610725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43984497" y3="2.14758824" z3="8.43845705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.39701582" y3="2.93433594" z3="9.21232948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49971312" y3="1.83569157" z3="8.38571503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59884224" y3="0.96649059" z3="8.92549209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9566274" y3="0.65646093" z3="9.92366965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54527076" y3="1.25838961" z3="9.06721424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70229606" y3="-0.28914368" z3="8.07321626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.41461612" y3="-1.41223761" z3="8.59261616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53467293" y3="-0.2564309" z3="7.33312713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.9901,-2.0617,1.7645;-5.2858,-1.9366,.7088;-5.8763,-1.836,2.3829;-4.7361,-3.1257,1.9194;-3.8062,-1.1605,2.1109;-4.0922,-.101,1.9701;-2.9847,-1.3525,1.3973;-3.2607,-1.3504,3.5281;-2.3543,-.7304,3.6545;-2.9444,-2.4002,3.669;-4.2608,-.9838,4.6375;-5.1407,-1.6472,4.5965;-4.5958,.0597,4.4989;-3.6171,-1.1384,5.9852;-1.9041,-.2246,7.6115;-2.1465,-.9556,8.4007;-1.6937,.7336,8.1207;-.645,-.6647,6.8527;-.4539,.0486,6.0297;-.8413,-1.6442,6.378;.608,-.7663,7.7249;.8224,.2216,8.1782;1.4723,-.9961,7.0735;.5297,-1.822,8.8295;.2446,-2.7923,8.3809;-.2779,-1.5657,9.5384;1.8398,-1.9778,9.5977;1.7537,-2.7404,10.3906;2.6625,-2.282,8.9259;2.1357,-1.027,10.0765;-3.6398,-2.318,6.5157;-3.9404,-2.1401,7.5816;-3.0937,-.0543,6.6933;-3.1677,.913,6.1854;-5.0261,2.7484,7.0967;-3.9623,3.0462,7.1013;-5.6259,3.6465,6.8704;-5.1739,2.0365,6.2661;-5.4398,2.1476,8.4385;-5.397,2.9343,9.2123;-6.4997,1.8357,8.3857;-4.5988,.9665,8.9255;-4.9566,.6565,9.9237;-3.5453,1.2584,9.0672;-4.7023,-.2891,8.0732;-4.4146,-1.4122,8.5926;-5.5347,-.2564,7.3331;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261552346861</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">0.000212788906 0.000052592171 0.031449024449 0.008418750871</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002114771901 0.001409847934</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121856359 0.000035250 0.000095843 0.000134625 0.000183014 0.000201137 0.000398452 0.000586793 0.000884560 0.001022802 0.001506114 0.001631941 0.002664306 0.002896516 0.003692983 0.004285683 0.005312532 0.005872445 0.006312150 0.007304748 0.007998589 0.009891059 0.012302344 0.015288121 0.016610990 0.018950202 0.019495161 0.022077038 0.023801389 0.029506592 0.032441361 0.032747463 0.034995749 0.036485756 0.039677826 0.040882785 0.044307652 0.046150859 0.046964689 0.050083178 0.050146401 0.052422339 0.052727096 0.053040161 0.053380963 0.054433676 0.057030571 0.058759456 0.062274716 0.065520976 0.066723039 0.070729518 0.072623493 0.073764135 0.074575112 0.076415911 0.079005077 0.081238539 0.081959710 0.085921320 0.090722281 0.093175936 0.100258897 0.102286251 0.110456295 0.110685596 0.111907106 0.112766912 0.115929436 0.116766879 0.122809638 0.128202850 0.133467532 0.137274749 0.139295777 0.140578837 0.148121440 0.150791292 0.161341202 0.166201298 0.167833387 0.176797412 0.179506251 0.184417157 0.191676021 0.203933100 0.208900936 0.215011758 0.222252289 0.233622151 0.243568016 0.286692464 0.302409772 0.313015827 0.341831667 0.362662590 0.397981913 0.418265220 0.472164427 0.521373437 0.534149078 0.579999925 0.599570742 0.622711669 0.629656594 0.696567795 0.742679198 0.752913968 0.758602243 0.766401390 0.778408350 0.784203701 0.788160477 0.793191446 0.794170522 0.801438330 0.816961521 0.826348109 0.831577465 0.834237652 0.840347500 0.848076745 0.856452765 0.875889920 0.879721191 0.892639479 0.899362613 0.905647846 0.917095402 0.924849478 0.932748618 0.941247286 1.058147579 1.084292566 1.280734893</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="-5.0098568" y3="-2.05773506" z3="1.76744105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.30932492" y3="-1.9341201" z3="0.71277356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.8903653" y3="-1.81868322" z3="2.38921569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.76753304" y3="-3.12405711" z3="1.92606086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.81358118" y3="-1.16903667" z3="2.10379288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08774955" y3="-0.10666773" z3="1.95948445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.99789721" y3="-1.3741331" z3="1.38708642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26334297" y3="-1.35886206" z3="3.51906494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34825614" y3="-0.74959581" z3="3.63791194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.9598862" y3="-2.4123154" z3="3.66365105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.25377953" y3="-0.97398523" z3="4.63151829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14279325" y3="-1.62627695" z3="4.59672222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57577111" y3="0.07353141" z3="4.49029501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60699476" y3="-1.13240517" z3="5.97734002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89883074" y3="-0.22178811" z3="7.61097702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1434948" y3="-0.95378453" z3="8.39865691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68986428" y3="0.73577115" z3="8.12193545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6374763" y3="-0.66119808" z3="6.85575105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44377294" y3="0.05269037" z3="6.03390338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83234681" y3="-1.64035005" z3="6.37977896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61261504" y3="-0.76318591" z3="7.73206828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8259975" y3="0.22472293" z3="8.18575885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.4789234" y3="-0.99353446" z3="7.08357696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53015946" y3="-1.81846401" z3="8.83672666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2463672" y3="-2.7888161" z3="8.38749154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27984869" y3="-1.56167902" z3="9.54262696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83728046" y3="-1.97420274" z3="9.60967795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74811525" y3="-2.73649482" z3="10.4025376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66240267" y3="-2.27880031" z3="8.94107562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13159566" y3="-1.02333186" z3="10.08927485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6271417" y3="-2.31406965" z3="6.50320914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.9322504" y3="-2.14053728" z3="7.56984214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08599938" y3="-0.05015745" z3="6.68994184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.16125498" y3="0.91916276" z3="6.18622849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02676597" y3="2.74744189" z3="7.10104936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96375646" y3="3.04780298" z3="7.10885816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62832027" y3="3.64507218" z3="6.87751979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.17128078" y3="2.03883777" z3="6.26709957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44151238" y3="2.13986632" z3="8.4393888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.40198189" y3="2.92330645" z3="9.21676497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50050914" y3="1.82561174" z3="8.38339085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59850828" y3="0.95870072" z3="8.92277116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95706349" y3="0.64362453" z3="9.91908322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54582839" y3="1.25243865" z3="9.06729147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69782071" y3="-0.29347924" z3="8.06500065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.40969365" y3="-1.4181903" z3="8.5807542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52848628" y3="-0.25930702" z3="7.3229816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.0099,-2.0577,1.7674;-5.3093,-1.9341,.7128;-5.8904,-1.8187,2.3892;-4.7675,-3.1241,1.9261;-3.8136,-1.169,2.1038;-4.0877,-.1067,1.9595;-2.9979,-1.3741,1.3871;-3.2633,-1.3589,3.5191;-2.3483,-.7496,3.6379;-2.9599,-2.4123,3.6637;-4.2538,-.974,4.6315;-5.1428,-1.6263,4.5967;-4.5758,.0735,4.4903;-3.607,-1.1324,5.9773;-1.8988,-.2218,7.611;-2.1435,-.9538,8.3987;-1.6899,.7358,8.1219;-.6375,-.6612,6.8558;-.4438,.0527,6.0339;-.8323,-1.6404,6.3798;.6126,-.7632,7.7321;.826,.2247,8.1858;1.4789,-.9935,7.0836;.5302,-1.8185,8.8367;.2464,-2.7888,8.3875;-.2798,-1.5617,9.5426;1.8373,-1.9742,9.6097;1.7481,-2.7365,10.4025;2.6624,-2.2788,8.9411;2.1316,-1.0233,10.0893;-3.6271,-2.3141,6.5032;-3.9323,-2.1405,7.5698;-3.086,-.0502,6.6899;-3.1613,.9192,6.1862;-5.0268,2.7474,7.101;-3.9638,3.0478,7.1089;-5.6283,3.6451,6.8775;-5.1713,2.0388,6.2671;-5.4415,2.1399,8.4394;-5.402,2.9233,9.2168;-6.5005,1.8256,8.3834;-4.5985,.9587,8.9228;-4.9571,.6436,9.9191;-3.5458,1.2524,9.0673;-4.6978,-.2935,8.065;-4.4097,-1.4182,8.5808;-5.5285,-.2593,7.323;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261573251909</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">0.000578966052 0.000129090193 0.029771934598 0.008421651808</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="135">-0.121855650 -0.000000942 0.000109826 0.000137689 0.000172695 0.000217340 0.000399720 0.000595524 0.000886902 0.001034398 0.001508598 0.001633345 0.002664662 0.002896518 0.003693272 0.004285667 0.005314477 0.005872274 0.006312140 0.007304443 0.007998479 0.009890933 0.012302325 0.015288080 0.016611364 0.018950151 0.019495035 0.022077139 0.023801436 0.029506589 0.032441401 0.032747450 0.034995790 0.036485731 0.039677828 0.040882541 0.044307729 0.046150931 0.046964415 0.050083201 0.050145888 0.052422073 0.052726779 0.053039919 0.053380176 0.054433639 0.057029696 0.058758673 0.062275217 0.065520811 0.066721239 0.070729484 0.072622766 0.073764195 0.074575265 0.076415173 0.079005116 0.081238405 0.081959555 0.085921074 0.090722265 0.093175917 0.100258867 0.102286185 0.110456311 0.110685677 0.111907034 0.112767151 0.115929305 0.116767002 0.122809613 0.128202794 0.133467254 0.137274785 0.139295583 0.140578325 0.148122321 0.150791118 0.161340647 0.166201047 0.167833339 0.176801501 0.179506224 0.184417041 0.191676860 0.203932754 0.208902982 0.215016431 0.222250773 0.233617802 0.243566031 0.286693683 0.302409940 0.313016204 0.341832451 0.362662274 0.397981895 0.418265660 0.472164381 0.521373270 0.534149197 0.580000812 0.599570767 0.622711670 0.629657588 0.696568328 0.742679104 0.752913979 0.758602297 0.766401396 0.778408341 0.784204442 0.788160458 0.793195837 0.794170437 0.801438372 0.816961737 0.826351100 0.831580678 0.834237715 0.840347438 0.848076759 0.856453301 0.875891528 0.879723377 0.892639524 0.899362591 0.905647746 0.917095350 0.924849060 0.932748186 0.941247232 1.058148180 1.084294161 1.280733970</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="-5.03132303" y3="-2.05392947" z3="1.77233005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.33617765" y3="-1.93395013" z3="0.71859118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.90587942" y3="-1.80393064" z3="2.39779926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.79730497" y3="-3.12112804" z3="1.93605232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.82578642" y3="-1.17339023" z3="2.09611179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.09275884" y3="-0.11005622" z3="1.94841539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.01713678" y3="-1.38801518" z3="1.37461656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26674107" y3="-1.36076017" z3="3.5087053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34922516" y3="-0.7555161" z3="3.61971853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.96690123" y3="-2.41384042" z3="3.65541448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.24722524" y3="-0.96907728" z3="4.62546707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13841356" y3="-1.61659893" z3="4.59623428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56531612" y3="0.0783018" z3="4.48349022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59565885" y3="-1.12893368" z3="5.96900522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89263833" y3="-0.21768144" z3="7.60822798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13930316" y3="-0.94883766" z3="8.39608362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68541006" y3="0.74055586" z3="8.1186512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62854563" y3="-0.65829065" z3="6.85804562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.43070798" y3="0.0551098" z3="6.03662424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82204293" y3="-1.63759276" z3="6.38191139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61767179" y3="-0.76078826" z3="7.7401976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83012443" y3="0.22738934" z3="8.19372892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.48678559" y3="-0.99288702" z3="7.09591156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52900781" y3="-1.81469841" z3="8.84590962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24643954" y3="-2.78533363" z3="8.39655155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28420697" y3="-1.55630102" z3="9.54766507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83226091" y3="-1.97082437" z3="9.6255998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73828608" y3="-2.73208669" z3="10.41905117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66057397" y3="-2.27710061" z3="8.96155068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12510891" y3="-1.01968076" z3="10.10553824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61136777" y3="-2.31207215" z3="6.49161764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.92057893" y3="-2.14184049" z3="7.55869753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07779935" y3="-0.04703033" z3="6.68447404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15578466" y3="0.92359223" z3="6.18381424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0243561" y3="2.74629098" z3="7.10421751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96194303" y3="3.04866498" z3="7.11616992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62705389" y3="3.6438208" z3="6.88342296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.16539468" y3="2.04137325" z3="6.26652282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4412851" y3="2.1316219" z3="8.43866332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4053656" y3="2.91152068" z3="9.21979439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49948588" y3="1.81538093" z3="8.37854114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59701713" y3="0.95008725" z3="8.91883496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95696702" y3="0.63024591" z3="9.91310918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54517398" y3="1.245172" z3="9.06674222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6920683" y3="-0.29882779" z3="8.05603232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.40197902" y3="-1.42473671" z3="8.56864117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52141922" y3="-0.26405316" z3="7.31285657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.0313,-2.0539,1.7723;-5.3362,-1.934,.7186;-5.9059,-1.8039,2.3978;-4.7973,-3.1211,1.9361;-3.8258,-1.1734,2.0961;-4.0928,-.1101,1.9484;-3.0171,-1.388,1.3746;-3.2667,-1.3608,3.5087;-2.3492,-.7555,3.6197;-2.9669,-2.4138,3.6554;-4.2472,-.9691,4.6255;-5.1384,-1.6166,4.5962;-4.5653,.0783,4.4835;-3.5957,-1.1289,5.969;-1.8926,-.2177,7.6082;-2.1393,-.9488,8.3961;-1.6854,.7406,8.1187;-.6285,-.6583,6.858;-.4307,.0551,6.0366;-.822,-1.6376,6.3819;.6177,-.7608,7.7402;.8301,.2274,8.1937;1.4868,-.9929,7.0959;.529,-1.8147,8.8459;.2464,-2.7853,8.3966;-.2842,-1.5563,9.5477;1.8323,-1.9708,9.6256;1.7383,-2.7321,10.4191;2.6606,-2.2771,8.9616;2.1251,-1.0197,10.1055;-3.6114,-2.3121,6.4916;-3.9206,-2.1418,7.5587;-3.0778,-.047,6.6845;-3.1558,.9236,6.1838;-5.0244,2.7463,7.1042;-3.9619,3.0487,7.1162;-5.6271,3.6438,6.8834;-5.1654,2.0414,6.2665;-5.4413,2.1316,8.4387;-5.4054,2.9115,9.2198;-6.4995,1.8154,8.3785;-4.597,.9501,8.9188;-4.957,.6302,9.9131;-3.5452,1.2452,9.0667;-4.6921,-.2988,8.056;-4.402,-1.4247,8.5686;-5.5214,-.2641,7.3129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261589016174</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">0.000666599486 0.000174615698 0.030933889443 0.008420082016</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="135">-0.121854895 -0.000365240 0.000105609 0.000138140 0.000194785 0.000353635 0.000409094 0.000655352 0.000896739 0.001148384 0.001550239 0.001677784 0.002675256 0.002896825 0.003694451 0.004285681 0.005336562 0.005872241 0.006312104 0.007304719 0.007998383 0.009890794 0.012303554 0.015288102 0.016616500 0.018950649 0.019494985 0.022078638 0.023803339 0.029506585 0.032442197 0.032747435 0.034996231 0.036486548 0.039677849 0.040883123 0.044310584 0.046153657 0.046964095 0.050084804 0.050145438 0.052422386 0.052726421 0.053040193 0.053379617 0.054433908 0.057035367 0.058761043 0.062279209 0.065525891 0.066724136 0.070735177 0.072622453 0.073765388 0.074578370 0.076415734 0.079005159 0.081238248 0.081959146 0.085920829 0.090722299 0.093175901 0.100258879 0.102286195 0.110456334 0.110685783 0.111908375 0.112771196 0.115929119 0.116768091 0.122811093 0.128204305 0.133467646 0.137274864 0.139295450 0.140579612 0.148132155 0.150790916 0.161340135 0.166201793 0.167838874 0.176871624 0.179506725 0.184416946 0.191685268 0.203933045 0.208923303 0.215092368 0.222249162 0.233616365 0.243564348 0.286697900 0.302412743 0.313026875 0.341877975 0.362666562 0.397981994 0.418276292 0.472164420 0.521373405 0.534150329 0.580014149 0.599571022 0.622711967 0.629669554 0.696574169 0.742681917 0.752914034 0.758603185 0.766401452 0.778408346 0.784215915 0.788160449 0.793240845 0.794170383 0.801438986 0.816964760 0.826380099 0.831609895 0.834240723 0.840347499 0.848077549 0.856458513 0.875896742 0.879730645 0.892639532 0.899362459 0.905655576 0.917099724 0.924849246 0.932752719 0.941249373 1.058154944 1.084299047 1.280733129</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="-5.04616931" y3="-2.04926322" z3="1.77289919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.35265191" y3="-1.92778686" z3="0.72020906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.91584029" y3="-1.78674144" z3="2.40048058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.82448601" y3="-3.11918198" z3="1.93805059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.82842523" y3="-1.18346131" z3="2.09135325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08140625" y3="-0.11630161" z3="1.94135082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.02384278" y3="-1.41135711" z3="1.36896529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26944028" y3="-1.37483617" z3="3.50260029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33756461" y3="-0.78644999" z3="3.60712886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.99069404" y3="-2.43545011" z3="3.65325289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.24125242" y3="-0.95553009" z3="4.62106564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14824177" y3="-1.58634086" z3="4.59830897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53811823" y3="0.10009223" z3="4.47539763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58834489" y3="-1.12165543" z3="5.96302864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88903745" y3="-0.21642971" z3="7.60994286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13767453" y3="-0.94980281" z3="8.39514185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68256499" y3="0.7403503" z3="8.12336008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62378731" y3="-0.65516198" z3="6.86121782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42529284" y3="0.05927534" z3="6.04111846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81604756" y3="-1.63403155" z3="6.38371255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.62087028" y3="-0.75742847" z3="7.74503644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83241402" y3="0.23079848" z3="8.19891807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.49078928" y3="-0.98929063" z3="7.1021258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53069034" y3="-1.81124088" z3="8.85037489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24948985" y3="-2.78207285" z3="8.40055084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28379511" y3="-1.55324344" z3="9.55051441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83231056" y3="-1.96632321" z3="9.63241632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73745138" y3="-2.72759891" z3="10.42547695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66191025" y3="-2.27188565" z3="8.96999588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12344514" y3="-1.01493587" z3="10.11295348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60326041" y3="-2.30728131" z3="6.47993678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.91593192" y3="-2.14227226" z3="7.54800905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07202802" y3="-0.04281845" z3="6.68411332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15009515" y3="0.93013687" z3="6.18802911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02599163" y3="2.74438486" z3="7.10796552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96420357" y3="3.04871704" z3="7.12248564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63008032" y3="3.64140075" z3="6.88892598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.16438937" y3="2.04176441" z3="6.26800412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44384808" y3="2.12493343" z3="8.43981388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.41067013" y3="2.90246638" z3="9.22331087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50132306" y3="1.80692802" z3="8.37697564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59818323" y3="0.94345449" z3="8.91771183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.959415" y3="0.61955144" z3="9.91021133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54718081" y3="1.24006887" z3="9.06852635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6892581" y3="-0.30245004" z3="8.05010937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39926808" y3="-1.43013682" z3="8.5591957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51705044" y3="-0.26622462" z3="7.30507895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.0462,-2.0493,1.7729;-5.3527,-1.9278,.7202;-5.9158,-1.7867,2.4005;-4.8245,-3.1192,1.9381;-3.8284,-1.1835,2.0914;-4.0814,-.1163,1.9414;-3.0238,-1.4114,1.369;-3.2694,-1.3748,3.5026;-2.3376,-.7864,3.6071;-2.9907,-2.4355,3.6533;-4.2413,-.9555,4.6211;-5.1482,-1.5863,4.5983;-4.5381,.1001,4.4754;-3.5883,-1.1217,5.963;-1.889,-.2164,7.6099;-2.1377,-.9498,8.3951;-1.6826,.7404,8.1234;-.6238,-.6552,6.8612;-.4253,.0593,6.0411;-.816,-1.634,6.3837;.6209,-.7574,7.745;.8324,.2308,8.1989;1.4908,-.9893,7.1021;.5307,-1.8112,8.8504;.2495,-2.7821,8.4006;-.2838,-1.5532,9.5505;1.8323,-1.9663,9.6324;1.7375,-2.7276,10.4255;2.6619,-2.2719,8.97;2.1234,-1.0149,10.113;-3.6033,-2.3073,6.4799;-3.9159,-2.1423,7.548;-3.072,-.0428,6.6841;-3.1501,.9301,6.188;-5.026,2.7444,7.108;-3.9642,3.0487,7.1225;-5.6301,3.6414,6.8889;-5.1644,2.0418,6.268;-5.4438,2.1249,8.4398;-5.4107,2.9025,9.2233;-6.5013,1.8069,8.377;-4.5982,.9435,8.9177;-4.9594,.6196,9.9102;-3.5472,1.2401,9.0685;-4.6893,-.3025,8.0501;-4.3993,-1.4301,8.5592;-5.5171,-.2662,7.3051;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261594564215</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">0.001998836014 0.000450418112 0.039129910499 0.008420360669</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="135">-0.121854178 -0.000658553 0.000106398 0.000139740 0.000195886 0.000359321 0.000413152 0.000670103 0.000900693 0.001272504 0.001585673 0.002030082 0.002780163 0.002905843 0.003701391 0.004285705 0.005461116 0.005873631 0.006312222 0.007308230 0.007999122 0.009890995 0.012311299 0.015289411 0.016639713 0.018956098 0.019494809 0.022086551 0.023818493 0.029506584 0.032446798 0.032747472 0.034998144 0.036489502 0.039677983 0.040884681 0.044323417 0.046167128 0.046964442 0.050090677 0.050145099 0.052426047 0.052726411 0.053043696 0.053379633 0.054434942 0.057058684 0.058773537 0.062292800 0.065552312 0.066750457 0.070775485 0.072622868 0.073774405 0.074599485 0.076424524 0.079005210 0.081238235 0.081959239 0.085920530 0.090722355 0.093175869 0.100259144 0.102286233 0.110456479 0.110686555 0.111917288 0.112788231 0.115929192 0.116771618 0.122822167 0.128217962 0.133468847 0.137275764 0.139297504 0.140591356 0.148188937 0.150792039 0.161341587 0.166207186 0.167876452 0.177195527 0.179509090 0.184417263 0.191726957 0.203935585 0.209035282 0.215571658 0.222279845 0.233644971 0.243563685 0.286737773 0.302426605 0.313120608 0.342070841 0.362684799 0.397983321 0.418322866 0.472164470 0.521375438 0.534159560 0.580076511 0.599572020 0.622714221 0.629718382 0.696593224 0.742692186 0.752914286 0.758603444 0.766401784 0.778408340 0.784261535 0.788160498 0.793489638 0.794170462 0.801440287 0.816982333 0.826529641 0.831775270 0.834250225 0.840350401 0.848079879 0.856486006 0.875950850 0.879783831 0.892640686 0.899363356 0.905678326 0.917113949 0.924849568 0.932761143 0.941262886 1.058204536 1.084305320 1.280735178</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="-5.06831765" y3="-2.04180051" z3="1.77895372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.37791648" y3="-1.92435833" z3="0.72634095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.9313493" y3="-1.76023152" z3="2.40857329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.86361592" y3="-3.11437805" z3="1.95174495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83513682" y3="-1.19120442" z3="2.08381968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.07351868" y3="-0.12182017" z3="1.92637243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.03791725" y3="-1.43679409" z3="1.35808368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27054402" y3="-1.37791796" z3="3.49437623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33933464" y3="-0.79329846" z3="3.59340997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.99445168" y3="-2.43574806" z3="3.64987637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.23328731" y3="-0.95354302" z3="4.61348939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13752359" y3="-1.58142176" z3="4.59412669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52955515" y3="0.09832989" z3="4.46429492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57882858" y3="-1.11878137" z3="5.9548508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88470986" y3="-0.21458564" z3="7.60806717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13549296" y3="-0.94905436" z3="8.39160268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68066021" y3="0.74163823" z3="8.12359934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61598892" y3="-0.65197184" z3="6.86381048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41438303" y3="0.06326102" z3="6.04494918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80577604" y3="-1.63059015" z3="6.38483691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.62547844" y3="-0.75419357" z3="7.75279969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83536676" y3="0.23409903" z3="8.20735077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.49810046" y3="-0.98618807" z3="7.11325225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53124622" y3="-1.80776242" z3="8.85829088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25158808" y3="-2.77872031" z3="8.40778138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28586082" y3="-1.54947397" z3="9.55547698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83019145" y3="-1.96281964" z3="9.64526853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73215883" y3="-2.72375395" z3="10.43849723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66236424" y3="-2.26893897" z3="8.98606726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11985444" y3="-1.01129262" z3="10.12641585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59149527" y3="-2.30529856" z3="6.46941657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.9084792" y3="-2.14276984" z3="7.53719628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.06529993" y3="-0.04042019" z3="6.67883988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14417602" y3="0.93383522" z3="6.18564769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02531606" y3="2.74449223" z3="7.11203875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96420238" y3="3.0511299" z3="7.13048663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63086531" y3="3.64117017" z3="6.89556407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.16007481" y3="2.04518264" z3="6.26859877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44489971" y3="2.11813979" z3="8.44021028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.41477832" y3="2.89207039" z3="9.2275371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50164587" y3="1.79835078" z3="8.37378961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59791562" y3="0.93600668" z3="8.91414515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95992693" y3="0.60711475" z3="9.90472991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54764049" y3="1.23368391" z3="9.06779035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68580328" y3="-0.30637096" z3="8.0413142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.395476" y3="-1.43530346" z3="8.54728508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51166886" y3="-0.26836108" z3="7.29438191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.0683,-2.0418,1.779;-5.3779,-1.9244,.7263;-5.9313,-1.7602,2.4086;-4.8636,-3.1144,1.9517;-3.8351,-1.1912,2.0838;-4.0735,-.1218,1.9264;-3.0379,-1.4368,1.3581;-3.2705,-1.3779,3.4944;-2.3393,-.7933,3.5934;-2.9945,-2.4357,3.6499;-4.2333,-.9535,4.6135;-5.1375,-1.5814,4.5941;-4.5296,.0983,4.4643;-3.5788,-1.1188,5.9549;-1.8847,-.2146,7.6081;-2.1355,-.9491,8.3916;-1.6807,.7416,8.1236;-.616,-.652,6.8638;-.4144,.0633,6.0449;-.8058,-1.6306,6.3848;.6255,-.7542,7.7528;.8354,.2341,8.2074;1.4981,-.9862,7.1133;.5312,-1.8078,8.8583;.2516,-2.7787,8.4078;-.2859,-1.5495,9.5555;1.8302,-1.9628,9.6453;1.7322,-2.7238,10.4385;2.6624,-2.2689,8.9861;2.1199,-1.0113,10.1264;-3.5915,-2.3053,6.4694;-3.9085,-2.1428,7.5372;-3.0653,-.0404,6.6788;-3.1442,.9338,6.1856;-5.0253,2.7445,7.112;-3.9642,3.0511,7.1305;-5.6309,3.6412,6.8956;-5.1601,2.0452,6.2686;-5.4449,2.1181,8.4402;-5.4148,2.8921,9.2275;-6.5016,1.7984,8.3738;-4.5979,.936,8.9141;-4.9599,.6071,9.9047;-3.5476,1.2337,9.0678;-4.6858,-.3064,8.0413;-4.3955,-1.4353,8.5473;-5.5117,-.2684,7.2944;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261608927006</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">0.002089345537 0.000403900159 0.027284508357 0.008420701317</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="135">-0.121853477 -0.000883588 0.000106478 0.000143170 0.000197986 0.000387173 0.000438009 0.000689705 0.000901591 0.001303095 0.001588089 0.002215869 0.002875504 0.003135699 0.003738006 0.004287466 0.005750122 0.005897739 0.006313096 0.007319045 0.008000775 0.009891917 0.012329905 0.015295102 0.016669565 0.018972587 0.019494780 0.022105325 0.023864470 0.029506605 0.032454677 0.032747751 0.035003820 0.036494773 0.039678222 0.040885970 0.044343005 0.046184950 0.046963871 0.050101582 0.050144661 0.052440322 0.052725953 0.053053291 0.053385000 0.054435633 0.057143821 0.058832774 0.062303310 0.065556329 0.066753394 0.070787358 0.072623964 0.073786512 0.074637462 0.076500004 0.079005482 0.081239747 0.081967788 0.085924595 0.090722299 0.093175837 0.100259039 0.102286133 0.110456475 0.110686519 0.111918338 0.112793171 0.115929355 0.116772674 0.122833242 0.128230220 0.133472607 0.137276822 0.139297513 0.140599113 0.148207977 0.150791672 0.161344140 0.166229832 0.168063188 0.177702402 0.179512886 0.184419154 0.191775449 0.203935021 0.209129931 0.215829960 0.222296162 0.233656018 0.243610982 0.286738676 0.302436911 0.313161242 0.342765708 0.362832416 0.397992102 0.418498393 0.472164581 0.521380986 0.534173341 0.580153724 0.599572686 0.622718146 0.629769238 0.696597208 0.742781738 0.752928578 0.758604129 0.766401773 0.778408424 0.784308045 0.788160615 0.793647250 0.794171008 0.801440755 0.816992969 0.826645486 0.831846391 0.834286163 0.840351986 0.848087261 0.856502745 0.875953939 0.879792495 0.892643834 0.899374653 0.905829748 0.917130958 0.924851318 0.932768745 0.941303269 1.058268308 1.084306392 1.280755109</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="-5.08393808" y3="-2.0396676" z3="1.77842703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.39797223" y3="-1.92076338" z3="0.7273991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.94155502" y3="-1.75572191" z3="2.41038947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.88179931" y3="-3.11070525" z3="1.95167201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84788239" y3="-1.19697974" z3="2.07843107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08211636" y3="-0.12805671" z3="1.92230596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.0564714" y3="-1.44452929" z3="1.35062555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27713199" y3="-1.38900361" z3="3.48541098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33259192" y3="-0.81890325" z3="3.5753431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.01785829" y3="-2.45273453" z3="3.64190476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.22803414" y3="-0.94223517" z3="4.60988694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1484133" y3="-1.55413725" z3="4.59924328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50495683" y3="0.11759976" z3="4.45954016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56842443" y3="-1.11361902" z3="5.94832912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87910158" y3="-0.21152983" z3="7.60775142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13144366" y3="-0.94651542" z3="8.3902521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67660653" y3="0.74461983" z3="8.1239079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60856054" y3="-0.64854576" z3="6.86674705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40464103" y3="0.06697518" z3="6.04877964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79676548" y3="-1.6270829" z3="6.38706595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.62985784" y3="-0.7508212" z3="7.75981603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83831859" y3="0.23762419" z3="8.21465856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.50459879" y3="-0.98329841" z3="7.12343238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53131736" y3="-1.80384331" z3="8.86553863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25334285" y3="-2.77501492" z3="8.41447015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28853509" y3="-1.5451603" z3="9.55939441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82707469" y3="-1.95857849" z3="9.65787881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72574886" y3="-2.71902636" z3="10.45118688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6619185" y3="-2.26515275" z3="9.00224955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11481482" y3="-1.00681026" z3="10.13971133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57765612" y3="-2.30244252" z3="6.45797845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89898267" y3="-2.14421586" z3="7.52668382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05753663" y3="-0.03697217" z3="6.6765222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13879778" y3="0.93896736" z3="6.18697112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02314127" y3="2.74297701" z3="7.11517748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96264277" y3="3.05141019" z3="7.13770779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62966659" y3="3.63950389" z3="6.90090013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.1545207" y3="2.0471066" z3="6.26840524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44514875" y3="2.11036621" z3="8.43959643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.41844974" y3="2.88111589" z3="9.2300855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50118029" y3="1.78904615" z3="8.36904256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59735598" y3="0.92792909" z3="8.91119795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96116414" y3="0.59488299" z3="9.89969303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54792623" y3="1.22689176" z3="9.06835894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6808156" y3="-0.31136188" z3="8.03359607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38943895" y3="-1.44185294" z3="8.53635925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50525251" y3="-0.27239683" z3="7.28532659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.0839,-2.0397,1.7784;-5.398,-1.9208,.7274;-5.9416,-1.7557,2.4104;-4.8818,-3.1107,1.9517;-3.8479,-1.197,2.0784;-4.0821,-.1281,1.9223;-3.0565,-1.4445,1.3506;-3.2771,-1.389,3.4854;-2.3326,-.8189,3.5753;-3.0179,-2.4527,3.6419;-4.228,-.9422,4.6099;-5.1484,-1.5541,4.5992;-4.505,.1176,4.4595;-3.5684,-1.1136,5.9483;-1.8791,-.2115,7.6078;-2.1314,-.9465,8.3903;-1.6766,.7446,8.1239;-.6086,-.6485,6.8667;-.4046,.067,6.0488;-.7968,-1.6271,6.3871;.6299,-.7508,7.7598;.8383,.2376,8.2147;1.5046,-.9833,7.1234;.5313,-1.8038,8.8655;.2533,-2.775,8.4145;-.2885,-1.5452,9.5594;1.8271,-1.9586,9.6579;1.7257,-2.719,10.4512;2.6619,-2.2652,9.0022;2.1148,-1.0068,10.1397;-3.5777,-2.3024,6.458;-3.899,-2.1442,7.5267;-3.0575,-.037,6.6765;-3.1388,.939,6.187;-5.0231,2.743,7.1152;-3.9626,3.0514,7.1377;-5.6297,3.6395,6.9009;-5.1545,2.0471,6.2684;-5.4451,2.1104,8.4396;-5.4184,2.8811,9.2301;-6.5012,1.789,8.369;-4.5974,.9279,8.9112;-4.9612,.5949,9.8997;-3.5479,1.2269,9.0684;-4.6808,-.3114,8.0336;-4.3894,-1.4419,8.5364;-5.5053,-.2724,7.2853;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261617012973</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">0.002415366104 0.000475430385 0.041428165490 0.008419543091</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="135">-0.121852904 -0.001012821 0.000106487 0.000144362 0.000201743 0.000399036 0.000542815 0.000838994 0.000914466 0.001380682 0.001588169 0.002229510 0.002876955 0.003322428 0.003843884 0.004309840 0.005844269 0.006134624 0.006315859 0.007330854 0.008001891 0.009892759 0.012357839 0.015302601 0.016670509 0.018984575 0.019495455 0.022123803 0.023916766 0.029506776 0.032460892 0.032748152 0.035012787 0.036500197 0.039678462 0.040885833 0.044353103 0.046193486 0.046969795 0.050107134 0.050144066 0.052455694 0.052727496 0.053073417 0.053391174 0.054436036 0.057215050 0.058908438 0.062306436 0.065555876 0.066750061 0.070788636 0.072622855 0.073799185 0.074679635 0.076705553 0.079006756 0.081247956 0.081996049 0.085951705 0.090722609 0.093175841 0.100260376 0.102286008 0.110457054 0.110687987 0.111918092 0.112792980 0.115929550 0.116772660 0.122839005 0.128238494 0.133473789 0.137277213 0.139298357 0.140604547 0.148213095 0.150791606 0.161347470 0.166261045 0.168418620 0.178221155 0.179516715 0.184422153 0.191811515 0.203946354 0.209201594 0.215911844 0.222384690 0.233823918 0.243751455 0.286738120 0.302437732 0.313174514 0.343706873 0.363119549 0.398016020 0.418812520 0.472165182 0.521392635 0.534196767 0.580244442 0.599574132 0.622725083 0.629808512 0.696597012 0.742966205 0.752961401 0.758604151 0.766401945 0.778408428 0.784328253 0.788160606 0.793742399 0.794171798 0.801440774 0.816996911 0.826715308 0.831867601 0.834324756 0.840354917 0.848090445 0.856509037 0.875993236 0.879860166 0.892648310 0.899420710 0.906091673 0.917134192 0.924852175 0.932868071 0.941359278 1.058344494 1.084308126 1.280779643</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="-5.10360736" y3="-2.03024745" z3="1.78529837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.41826291" y3="-1.91570832" z3="0.73402442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.95496794" y3="-1.72099626" z3="2.41989663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.92322748" y3="-3.1067403" z3="1.96675135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84698299" y3="-1.20597824" z3="2.07256555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0601203" y3="-0.13109871" z3="1.90754844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.06140379" y3="-1.478418" z3="1.34182897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2766969" y3="-1.39516148" z3="3.4800226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32894367" y3="-0.83392735" z3="3.56627646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.02807244" y3="-2.46005254" z3="3.64271204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.22041532" y3="-0.9357098" z3="4.60329254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14178405" y3="-1.54067083" z3="4.59534206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4906569" y3="0.12342955" z3="4.44894136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56143321" y3="-1.10892137" z3="5.9415039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87633724" y3="-0.21001296" z3="7.60788493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13025677" y3="-0.94639102" z3="8.38865214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67523336" y3="0.74535335" z3="8.12610716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60391149" y3="-0.64536952" z3="6.86924822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39876949" y3="0.07096838" z3="6.05239332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79048041" y3="-1.62364232" z3="6.38842924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.63258352" y3="-0.74724208" z3="7.76479827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83978845" y3="0.24124743" z3="8.22013884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.50859058" y3="-0.97932407" z3="7.13020936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53220618" y3="-1.80031854" z3="8.87006593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2560787" y3="-2.77169615" z3="8.41829198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28939559" y3="-1.54227562" z3="9.56189142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82602903" y3="-1.95388595" z3="9.66537048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72360973" y3="-2.7146077" z3="10.45808135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66259268" y3="-2.25938492" z3="9.01169205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11160431" y3="-1.00192752" z3="10.14814379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56972459" y3="-2.29926663" z3="6.44725929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89357353" y3="-2.14547273" z3="7.51617599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0529726" y3="-0.03412503" z3="6.67424028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13469005" y3="0.94361563" z3="6.18849107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02266652" y3="2.74000125" z3="7.11792891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96252128" y3="3.04918831" z3="7.143623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62952287" y3="3.63654365" z3="6.90487448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.15166533" y3="2.04645929" z3="6.26905267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44686906" y3="2.10332136" z3="8.43951782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42289281" y3="2.87177523" z3="9.23219417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50231687" y3="1.78099218" z3="8.36559391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59884439" y3="0.92049551" z3="8.90960887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96489333" y3="0.58376209" z3="9.89601839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5501872" y3="1.22005702" z3="9.07064735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67851321" y3="-0.31580499" z3="8.02768342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3861909" y3="-1.44754274" z3="8.52718211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50156308" y3="-0.2759518" z3="7.27785694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1036,-2.0302,1.7853;-5.4183,-1.9157,.734;-5.955,-1.721,2.4199;-4.9232,-3.1067,1.9668;-3.847,-1.206,2.0726;-4.0601,-.1311,1.9075;-3.0614,-1.4784,1.3418;-3.2767,-1.3952,3.48;-2.3289,-.8339,3.5663;-3.0281,-2.4601,3.6427;-4.2204,-.9357,4.6033;-5.1418,-1.5407,4.5953;-4.4907,.1234,4.4489;-3.5614,-1.1089,5.9415;-1.8763,-.21,7.6079;-2.1303,-.9464,8.3887;-1.6752,.7454,8.1261;-.6039,-.6454,6.8692;-.3988,.071,6.0524;-.7905,-1.6236,6.3884;.6326,-.7472,7.7648;.8398,.2412,8.2201;1.5086,-.9793,7.1302;.5322,-1.8003,8.8701;.2561,-2.7717,8.4183;-.2894,-1.5423,9.5619;1.826,-1.9539,9.6654;1.7236,-2.7146,10.4581;2.6626,-2.2594,9.0117;2.1116,-1.0019,10.1481;-3.5697,-2.2993,6.4473;-3.8936,-2.1455,7.5162;-3.053,-.0341,6.6742;-3.1347,.9436,6.1885;-5.0227,2.74,7.1179;-3.9625,3.0492,7.1436;-5.6295,3.6365,6.9049;-5.1517,2.0465,6.2691;-5.4469,2.1033,8.4395;-5.4229,2.8718,9.2322;-6.5023,1.781,8.3656;-4.5988,.9205,8.9096;-4.9649,.5838,9.896;-3.5502,1.2201,9.0706;-4.6785,-.3158,8.0277;-4.3862,-1.4475,8.5272;-5.5016,-.276,7.2779;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261627698526</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">0.002001252872 0.000510358669 0.024838925827 0.008420688101</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="135">-0.121852649 -0.000814717 0.000107322 0.000144380 0.000202015 0.000399157 0.000569430 0.000888381 0.001007936 0.001561167 0.001588170 0.002231103 0.002876961 0.003365343 0.003940368 0.004367292 0.005848172 0.006307486 0.006356308 0.007342520 0.008003307 0.009892461 0.012386154 0.015305469 0.016679125 0.018983236 0.019498845 0.022131908 0.023935025 0.029507017 0.032461494 0.032748190 0.035023644 0.036505166 0.039678523 0.040885834 0.044354075 0.046192836 0.046987578 0.050108762 0.050143414 0.052464292 0.052731962 0.053102628 0.053390943 0.054436525 0.057249386 0.058964127 0.062306121 0.065560506 0.066759985 0.070796391 0.072622042 0.073804208 0.074687889 0.076959001 0.079011201 0.081262271 0.082037304 0.086014956 0.090722786 0.093175790 0.100266642 0.102285919 0.110459002 0.110693426 0.111923892 0.112795638 0.115929373 0.116772607 0.122838396 0.128237432 0.133473945 0.137277377 0.139298364 0.140603199 0.148215322 0.150791932 0.161347625 0.166282865 0.168735186 0.178411933 0.179517142 0.184423052 0.191813410 0.203979055 0.209202266 0.215979532 0.222714257 0.234288778 0.244114004 0.286772464 0.302442652 0.313210254 0.344374031 0.363424512 0.398037680 0.419091857 0.472172341 0.521398450 0.534205497 0.580273509 0.599575063 0.622728077 0.629815784 0.696602520 0.743163521 0.753002921 0.758605700 0.766402703 0.778408429 0.784328287 0.788160588 0.793746567 0.794171636 0.801441038 0.816998856 0.826716416 0.831892538 0.834338247 0.840354773 0.848090600 0.856512378 0.876202477 0.880136009 0.892672233 0.899535063 0.906398565 0.917134972 0.924854008 0.933026117 0.941388399 1.058355800 1.084315365 1.280778514</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="-5.12239034" y3="-2.02535414" z3="1.78609724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.44310184" y3="-1.90764" z3="0.73689973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.96705937" y3="-1.71347166" z3="2.42231233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.94722269" y3="-3.09994713" z3="1.96692494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86138871" y3="-1.21263463" z3="2.06716912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.06961672" y3="-0.13971078" z3="1.9031383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.08318463" y3="-1.48720881" z3="1.33481883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28267421" y3="-1.4052904" z3="3.47110922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32635347" y3="-0.85563233" z3="3.54889299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.04525821" y3="-2.4717709" z3="3.63527425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.21347113" y3="-0.92901603" z3="4.59824613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14489268" y3="-1.52148023" z3="4.59778887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47015788" y3="0.1336035" z3="4.44071252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55056537" y3="-1.10497047" z3="5.93429143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87075298" y3="-0.20822796" z3="7.6072433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12698062" y3="-0.9461318" z3="8.38586288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67192822" y3="0.74632034" z3="8.12789336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.59529221" y3="-0.6419649" z3="6.87263164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38743437" y3="0.0752416" z3="6.05712113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77950138" y3="-1.61994025" z3="6.39029813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.63794185" y3="-0.74364683" z3="7.77309882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84339381" y3="0.24500408" z3="8.22891627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.51659949" y3="-0.97601604" z3="7.14201982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53325123" y3="-1.79620717" z3="8.87863303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25921904" y3="-2.76789873" z3="8.42627485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29141761" y3="-1.53794427" z3="9.56691109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82386536" y3="-1.94905879" z3="9.67963966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71813624" y3="-2.70936017" z3="10.47250368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66351525" y3="-2.25479254" z3="9.02976797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10713983" y3="-0.99675106" z3="10.16305207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55643803" y3="-2.29677837" z3="6.43642013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.88536401" y3="-2.14602088" z3="7.50552553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04450971" y3="-0.03130937" z3="6.67027495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1271293" y3="0.94775711" z3="6.18762443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01979115" y3="2.73956706" z3="7.12102789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96014992" y3="3.05041326" z3="7.1515986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62738134" y3="3.63621164" z3="6.91022209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.14486668" y3="2.04962044" z3="6.26838704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44731539" y3="2.09597305" z3="8.43842874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42715139" y3="2.86079624" z3="9.23496618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50201317" y3="1.77213712" z3="8.35970043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59879739" y3="0.91230875" z3="8.90565521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96715704" y3="0.57061894" z3="9.88959242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55102401" y3="1.21268881" z3="9.07097266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67415333" y3="-0.3204638" z3="8.01841169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38173661" y3="-1.45336484" z3="8.51488118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49492302" y3="-0.27891937" z3="7.26611907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1224,-2.0254,1.7861;-5.4431,-1.9076,.7369;-5.9671,-1.7135,2.4223;-4.9472,-3.0999,1.9669;-3.8614,-1.2126,2.0672;-4.0696,-.1397,1.9031;-3.0832,-1.4872,1.3348;-3.2827,-1.4053,3.4711;-2.3264,-.8556,3.5489;-3.0453,-2.4718,3.6353;-4.2135,-.929,4.5982;-5.1449,-1.5215,4.5978;-4.4702,.1336,4.4407;-3.5506,-1.105,5.9343;-1.8708,-.2082,7.6072;-2.127,-.9461,8.3859;-1.6719,.7463,8.1279;-.5953,-.642,6.8726;-.3874,.0752,6.0571;-.7795,-1.6199,6.3903;.6379,-.7436,7.7731;.8434,.245,8.2289;1.5166,-.976,7.142;.5333,-1.7962,8.8786;.2592,-2.7679,8.4263;-.2914,-1.5379,9.5669;1.8239,-1.9491,9.6796;1.7181,-2.7094,10.4725;2.6635,-2.2548,9.0298;2.1071,-.9968,10.1631;-3.5564,-2.2968,6.4364;-3.8854,-2.146,7.5055;-3.0445,-.0313,6.6703;-3.1271,.9478,6.1876;-5.0198,2.7396,7.121;-3.9601,3.0504,7.1516;-5.6274,3.6362,6.9102;-5.1449,2.0496,6.2684;-5.4473,2.096,8.4384;-5.4272,2.8608,9.235;-6.502,1.7721,8.3597;-4.5988,.9123,8.9057;-4.9672,.5706,9.8896;-3.551,1.2127,9.071;-4.6742,-.3205,8.0184;-4.3817,-1.4534,8.5149;-5.4949,-.2789,7.2661;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261643656705</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">0.001332046982 0.000342698624 0.037705135455 0.008420674022</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="135">-0.121851747 -0.000586520 0.000108408 0.000144407 0.000202377 0.000399307 0.000576824 0.000893410 0.001069800 0.001588134 0.001773020 0.002232191 0.002877038 0.003372238 0.003978920 0.004432923 0.005848731 0.006316107 0.006444299 0.007349859 0.008004304 0.009892699 0.012406375 0.015305210 0.016725021 0.018988533 0.019502575 0.022132138 0.023934608 0.029507112 0.032461547 0.032748185 0.035032970 0.036509573 0.039678524 0.040886751 0.044353972 0.046193974 0.047000751 0.050108514 0.050143009 0.052463761 0.052735172 0.053133222 0.053391297 0.054437078 0.057245467 0.058963327 0.062308340 0.065562136 0.066765581 0.070804664 0.072621780 0.073807217 0.074688903 0.077146676 0.079020395 0.081277409 0.082059020 0.086083461 0.090722719 0.093175814 0.100289358 0.102286201 0.110461150 0.110695257 0.111927025 0.112796652 0.115929316 0.116772587 0.122839259 0.128238681 0.133474680 0.137279702 0.139301208 0.140602065 0.148213735 0.150791564 0.161347482 0.166292726 0.168937495 0.178492464 0.179517322 0.184422931 0.191813465 0.204008354 0.209202095 0.216067822 0.222888405 0.234597629 0.244384350 0.286785973 0.302454212 0.313257595 0.344707333 0.363610383 0.398048981 0.419280452 0.472183453 0.521401983 0.534212400 0.580302540 0.599576963 0.622729864 0.629824902 0.696602183 0.743272848 0.753026373 0.758606992 0.766403018 0.778408457 0.784328816 0.788160871 0.793761888 0.794172012 0.801441035 0.817001019 0.826726571 0.831902260 0.834338458 0.840355467 0.848091350 0.856518887 0.876347321 0.880339753 0.892685613 0.899645640 0.906691119 0.917137496 0.924853905 0.933164126 0.941405693 1.058363113 1.084347029 1.280794783</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="-5.14000736" y3="-2.01644906" z3="1.79125514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.45942976" y3="-1.90369512" z3="0.74134474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.97838503" y3="-1.6805562" z3="2.42882952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.98492783" y3="-3.09492424" z3="1.98234554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86229183" y3="-1.22148288" z3="2.06144969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.05051922" y3="-0.14349653" z3="1.88877448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.09000959" y3="-1.51854771" z3="1.32712468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28462478" y3="-1.41380989" z3="3.46538725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32089121" y3="-0.87642217" z3="3.53782702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.06227421" y3="-2.48379606" z3="3.6354237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20678553" y3="-0.92017751" z3="4.59270268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14546171" y3="-1.50122347" z3="4.5970834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45109724" y3="0.14504733" z3="4.4323558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54294717" y3="-1.10040677" z3="5.9279454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86771016" y3="-0.20684669" z3="7.60748243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12488122" y3="-0.94630446" z3="8.38421892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67065785" y3="0.74698787" z3="8.13003477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.59048918" y3="-0.63858142" z3="6.87502483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38170197" y3="0.07962266" z3="6.06073533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77259857" y3="-1.61630666" z3="6.39146051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64073723" y3="-0.73972644" z3="7.77808674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8443383" y3="0.24890194" z3="8.23480117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52087292" y3="-0.971041" z3="7.14890119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53432935" y3="-1.79279502" z3="8.8828838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26271376" y3="-2.76467754" z3="8.4294455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29250717" y3="-1.53579124" z3="9.56890596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82279106" y3="-1.94429995" z3="9.68742463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71577235" y3="-2.70493795" z3="10.47970029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6645317" y3="-2.24880772" z3="9.03986465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10356789" y3="-0.99179725" z3="10.17195052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54698149" y3="-2.29423847" z3="6.42556472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87887038" y3="-2.14804016" z3="7.49521942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03974968" y3="-0.02874739" z3="6.66882517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12349" y3="0.95207328" z3="6.18975481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0198493" y3="2.73674536" z3="7.12377606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96076263" y3="3.04879573" z3="7.15731117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62820488" y3="3.63322583" z3="6.9145456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.14243064" y3="2.0493793" z3="6.26893509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4490331" y3="2.08867884" z3="8.43822376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43140681" y3="2.85108798" z3="9.23686099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50312719" y3="1.76393053" z3="8.35638437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59995914" y3="0.9047386" z3="8.9037412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96997439" y3="0.55974195" z3="9.88575592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55299569" y3="1.20601767" z3="9.0722572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67142255" y3="-0.32518183" z3="8.01245672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37767949" y3="-1.45969925" z3="8.50567767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49100265" y3="-0.28282955" z3="7.25929168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.14,-2.0164,1.7913;-5.4594,-1.9037,.7413;-5.9784,-1.6806,2.4288;-4.9849,-3.0949,1.9823;-3.8623,-1.2215,2.0614;-4.0505,-.1435,1.8888;-3.09,-1.5185,1.3271;-3.2846,-1.4138,3.4654;-2.3209,-.8764,3.5378;-3.0623,-2.4838,3.6354;-4.2068,-.9202,4.5927;-5.1455,-1.5012,4.5971;-4.4511,.145,4.4324;-3.5429,-1.1004,5.9279;-1.8677,-.2068,7.6075;-2.1249,-.9463,8.3842;-1.6707,.747,8.13;-.5905,-.6386,6.875;-.3817,.0796,6.0607;-.7726,-1.6163,6.3915;.6407,-.7397,7.7781;.8443,.2489,8.2348;1.5209,-.971,7.1489;.5343,-1.7928,8.8829;.2627,-2.7647,8.4294;-.2925,-1.5358,9.5689;1.8228,-1.9443,9.6874;1.7158,-2.7049,10.4797;2.6645,-2.2488,9.0399;2.1036,-.9918,10.172;-3.547,-2.2942,6.4256;-3.8789,-2.148,7.4952;-3.0397,-.0287,6.6688;-3.1235,.9521,6.1898;-5.0198,2.7367,7.1238;-3.9608,3.0488,7.1573;-5.6282,3.6332,6.9145;-5.1424,2.0494,6.2689;-5.449,2.0887,8.4382;-5.4314,2.8511,9.2369;-6.5031,1.7639,8.3564;-4.6,.9047,8.9037;-4.97,.5597,9.8858;-3.553,1.206,9.0723;-4.6714,-.3252,8.0125;-4.3777,-1.4597,8.5057;-5.491,-.2828,7.2593;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261650638050</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">0.001778916994 0.000405971756 0.029953041331 0.008427728424</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="135">-0.121850691 -0.000384854 0.000109330 0.000145043 0.000206330 0.000400243 0.000579117 0.000895420 0.001093099 0.001588322 0.001953392 0.002237316 0.002877181 0.003371696 0.003983497 0.004467857 0.005848537 0.006320936 0.006458822 0.007352768 0.008004552 0.009893395 0.012412917 0.015306392 0.016769294 0.018998454 0.019504341 0.022132410 0.023938133 0.029507096 0.032465737 0.032748266 0.035038281 0.036511759 0.039678522 0.040887863 0.044355593 0.046198393 0.047006244 0.050108798 0.050142419 0.052464100 0.052736040 0.053145497 0.053394361 0.054437087 0.057245782 0.058962163 0.062311779 0.065570706 0.066779319 0.070833640 0.072621022 0.073807008 0.074691048 0.077235540 0.079033178 0.081285528 0.082062287 0.086119864 0.090722971 0.093175913 0.100312502 0.102286610 0.110463171 0.110697537 0.111933294 0.112800001 0.115929387 0.116772543 0.122845002 0.128252266 0.133475759 0.137288559 0.139303279 0.140601707 0.148215929 0.150791678 0.161346979 0.166295459 0.169017262 0.178490941 0.179517127 0.184422843 0.191816124 0.204028274 0.209209874 0.216334266 0.223123405 0.234855712 0.244633232 0.286824129 0.302466089 0.313374432 0.344779813 0.363685112 0.398050424 0.419343445 0.472198629 0.521401665 0.534212330 0.580302176 0.599577594 0.622729930 0.629824593 0.696603064 0.743280781 0.753031348 0.758609045 0.766403164 0.778408448 0.784330553 0.788160889 0.793871881 0.794174599 0.801441077 0.817009089 0.826782990 0.831974872 0.834338492 0.840355342 0.848091608 0.856533930 0.876538253 0.880642054 0.892702098 0.899715301 0.906823417 0.917140231 0.924854138 0.933229885 0.941407847 1.058368174 1.084362266 1.280819584</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="-5.16122271" y3="-2.00809612" z3="1.79466608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.4893828" y3="-1.89122855" z3="0.74737469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.99063699" y3="-1.66645474" z3="2.43660481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.01429542" y3="-3.08559115" z3="1.98304873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.87403455" y3="-1.22833332" z3="2.05618336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.05298202" y3="-0.15110238" z3="1.88296642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.11051005" y3="-1.53333442" z3="1.31903573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28862455" y3="-1.42299616" z3="3.45716457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31938574" y3="-0.89620781" z3="3.52287521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.07627401" y3="-2.49329708" z3="3.62909865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19847199" y3="-0.91555783" z3="4.58708286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14168928" y3="-1.48703696" z3="4.59722487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43320418" y3="0.15039643" z3="4.42283021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5324087" y3="-1.09719194" z3="5.9208248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86268497" y3="-0.2057071" z3="7.6076039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12218722" y3="-0.94688154" z3="8.38207672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6681486" y3="0.74725946" z3="8.13276318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58229029" y3="-0.63514541" z3="6.8791333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37129087" y3="0.084203" z3="6.06637873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7617477" y3="-1.61251776" z3="6.39387311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64578077" y3="-0.73573488" z3="7.78667711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84714211" y3="0.25295532" z3="8.24426055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52841231" y3="-0.96646136" z3="7.16065086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53604399" y3="-1.7889371" z3="8.89104363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26725615" y3="-2.76108783" z3="8.43650827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29383224" y3="-1.53276818" z3="9.57377422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82147081" y3="-1.93899237" z3="9.70072767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71224246" y3="-2.6999096" z3="10.49242924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66620576" y3="-2.24228305" z3="9.05645579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09906739" y3="-0.98621448" z3="10.1865718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53525758" y3="-2.29204779" z3="6.41543194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87211081" y3="-2.14897313" z3="7.48477306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03167323" y3="-0.02672693" z3="6.66502822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11584563" y3="0.95547766" z3="6.18913412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01664425" y3="2.73524872" z3="7.12549665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95798084" y3="3.04850891" z3="7.16421506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62533099" y3="3.63175938" z3="6.91759879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13524472" y3="2.05104952" z3="6.2673964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44981767" y3="2.08138714" z3="8.43587459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43618034" y3="2.84056283" z3="9.23786453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50318848" y3="1.75526434" z3="8.34891798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60076045" y3="0.89681488" z3="8.89954674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97368387" y3="0.54722888" z3="9.8789767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55468698" y3="1.19870459" z3="9.0729065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66788153" y3="-0.3297615" z3="8.00336963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37473845" y3="-1.46511565" z3="8.49396453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4847751" y3="-0.28578965" z3="7.24694733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1612,-2.0081,1.7947;-5.4894,-1.8912,.7474;-5.9906,-1.6665,2.4366;-5.0143,-3.0856,1.983;-3.874,-1.2283,2.0562;-4.053,-.1511,1.883;-3.1105,-1.5333,1.319;-3.2886,-1.423,3.4572;-2.3194,-.8962,3.5229;-3.0763,-2.4933,3.6291;-4.1985,-.9156,4.5871;-5.1417,-1.487,4.5972;-4.4332,.1504,4.4228;-3.5324,-1.0972,5.9208;-1.8627,-.2057,7.6076;-2.1222,-.9469,8.3821;-1.6681,.7473,8.1328;-.5823,-.6351,6.8791;-.3713,.0842,6.0664;-.7617,-1.6125,6.3939;.6458,-.7357,7.7867;.8471,.253,8.2443;1.5284,-.9665,7.1607;.536,-1.7889,8.891;.2673,-2.7611,8.4365;-.2938,-1.5328,9.5738;1.8215,-1.939,9.7007;1.7122,-2.6999,10.4924;2.6662,-2.2423,9.0565;2.0991,-.9862,10.1866;-3.5353,-2.292,6.4154;-3.8721,-2.149,7.4848;-3.0317,-.0267,6.665;-3.1158,.9555,6.1891;-5.0166,2.7352,7.1255;-3.958,3.0485,7.1642;-5.6253,3.6318,6.9176;-5.1352,2.051,6.2674;-5.4498,2.0814,8.4359;-5.4362,2.8406,9.2379;-6.5032,1.7553,8.3489;-4.6008,.8968,8.8995;-4.9737,.5472,9.879;-3.5547,1.1987,9.0729;-4.6679,-.3298,8.0034;-4.3747,-1.4651,8.494;-5.4848,-.2858,7.2469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261660051569</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">0.001283648162 0.000258127271 0.038632786126 0.008424810073</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="135">-0.121849626 -0.000405252 0.000109877 0.000145574 0.000207813 0.000401383 0.000579779 0.000897571 0.001110193 0.001589826 0.002128187 0.002348996 0.002877238 0.003374744 0.003983445 0.004486536 0.005848260 0.006328159 0.006458392 0.007352296 0.008004400 0.009894514 0.012412441 0.015310437 0.016797468 0.019008266 0.019504048 0.022136418 0.023953435 0.029507270 0.032488810 0.032748554 0.035042581 0.036512816 0.039678571 0.040889271 0.044358571 0.046201902 0.047004939 0.050110749 0.050142368 0.052470520 0.052735772 0.053149870 0.053400959 0.054436933 0.057268191 0.058982836 0.062317665 0.065575006 0.066786561 0.070858988 0.072620399 0.073807080 0.074701201 0.077290816 0.079056303 0.081293330 0.082063120 0.086129821 0.090723660 0.093176106 0.100350210 0.102287475 0.110464327 0.110698207 0.111936485 0.112800994 0.115929379 0.116772893 0.122852727 0.128272531 0.133490977 0.137310003 0.139312153 0.140600077 0.148214407 0.150791337 0.161346332 0.166295689 0.169053826 0.178488247 0.179517463 0.184423051 0.191818896 0.204039342 0.209215898 0.216480789 0.223206214 0.234947223 0.244719580 0.286830611 0.302473904 0.313440133 0.344777717 0.363695286 0.398050407 0.419364890 0.472225487 0.521402397 0.534214263 0.580303055 0.599577587 0.622730255 0.629824241 0.696618815 0.743321743 0.753037368 0.758609066 0.766403151 0.778408434 0.784330449 0.788160868 0.793923098 0.794179126 0.801441430 0.817012060 0.826807798 0.832017749 0.834338458 0.840357119 0.848091732 0.856544287 0.876693836 0.880895984 0.892707135 0.899743314 0.906868019 0.917145364 0.924854427 0.933290051 0.941407613 1.058383653 1.084397801 1.280879311</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="-5.17704083" y3="-1.99858453" z3="1.79828273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.49736857" y3="-1.88940667" z3="0.74884705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.0025637" y3="-1.63070362" z3="2.43475898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.05292821" y3="-3.07951925" z3="2.00349353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.87692641" y3="-1.23685999" z3="2.05157511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03828728" y3="-0.15637306" z3="1.87096139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.11901595" y3="-1.55925326" z3="1.31478626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29262589" y3="-1.43305225" z3="3.45219112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31476687" y3="-0.91949683" z3="3.51218365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09547642" y3="-2.50661747" z3="3.62927204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.192928" y3="-0.90719701" z3="4.58241741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14721629" y3="-1.46460527" z3="4.59833222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41236789" y3="0.16292344" z3="4.41544194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52529466" y3="-1.09362681" z3="5.91510991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85947933" y3="-0.20522395" z3="7.60756027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11971641" y3="-0.94839228" z3="8.37974166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66714205" y3="0.7468135" z3="8.1351698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5769519" y3="-0.63178314" z3="6.88130244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36507821" y3="0.08894074" z3="6.07002314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75373017" y3="-1.60881551" z3="6.39439821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64902387" y3="-0.73150307" z3="7.79181929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84779462" y3="0.2571147" z3="8.25073066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53358698" y3="-0.96044746" z3="7.16789964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53794998" y3="-1.78566355" z3="8.89513082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27220552" y3="-2.75799795" z3="8.43919116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29439829" y3="-1.53141554" z3="9.57554499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82118785" y3="-1.93405355" z3="9.70864558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71072536" y3="-2.69559596" z3="10.49963984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66848151" y3="-2.23563999" z3="9.06688659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09574113" y3="-0.98109953" z3="10.19584483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5266339" y3="-2.29037822" z3="6.40554969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86605182" y3="-2.15101402" z3="7.47538253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0266186" y3="-0.02504896" z3="6.66338468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1114975" y3="0.95847543" z3="6.19037579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0166713" y3="2.73263361" z3="7.12771841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9586609" y3="3.04739066" z3="7.16963915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62632403" y3="3.62889887" z3="6.92126114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.1322731" y3="2.05089534" z3="6.2673519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4516709" y3="2.07415943" z3="8.43511464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44093023" y3="2.83096304" z3="9.23925351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50431242" y3="1.74690682" z3="8.34491221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60184445" y3="0.8894111" z3="8.89721591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9761993" y3="0.53671533" z3="9.87485286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55662869" y3="1.19227077" z3="9.07345165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66516013" y3="-0.33455815" z3="7.99739973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37059639" y3="-1.47142101" z3="8.4850432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48080389" y3="-0.28982765" z3="7.24026259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.177,-1.9986,1.7983;-5.4974,-1.8894,.7488;-6.0026,-1.6307,2.4348;-5.0529,-3.0795,2.0035;-3.8769,-1.2369,2.0516;-4.0383,-.1564,1.871;-3.119,-1.5593,1.3148;-3.2926,-1.4331,3.4522;-2.3148,-.9195,3.5122;-3.0955,-2.5066,3.6293;-4.1929,-.9072,4.5824;-5.1472,-1.4646,4.5983;-4.4124,.1629,4.4154;-3.5253,-1.0936,5.9151;-1.8595,-.2052,7.6076;-2.1197,-.9484,8.3797;-1.6671,.7468,8.1352;-.577,-.6318,6.8813;-.3651,.0889,6.07;-.7537,-1.6088,6.3944;.649,-.7315,7.7918;.8478,.2571,8.2507;1.5336,-.9604,7.1679;.5379,-1.7857,8.8951;.2722,-2.758,8.4392;-.2944,-1.5314,9.5755;1.8212,-1.9341,9.7086;1.7107,-2.6956,10.4996;2.6685,-2.2356,9.0669;2.0957,-.9811,10.1958;-3.5266,-2.2904,6.4055;-3.8661,-2.151,7.4754;-3.0266,-.025,6.6634;-3.1115,.9585,6.1904;-5.0167,2.7326,7.1277;-3.9587,3.0474,7.1696;-5.6263,3.6289,6.9213;-5.1323,2.0509,6.2674;-5.4517,2.0742,8.4351;-5.4409,2.831,9.2393;-6.5043,1.7469,8.3449;-4.6018,.8894,8.8972;-4.9762,.5367,9.8749;-3.5566,1.1923,9.0735;-4.6652,-.3346,7.9974;-4.3706,-1.4714,8.485;-5.4808,-.2898,7.2403;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261658160486</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">0.002671656948 0.000477208086 0.037125255965 0.008418412013</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="135">-0.121848629 -0.000643688 0.000110089 0.000146506 0.000209183 0.000402242 0.000579877 0.000898663 0.001111762 0.001594071 0.002138538 0.002779042 0.002877379 0.003385009 0.003988218 0.004484762 0.005848142 0.006332238 0.006479072 0.007353096 0.008004359 0.009896843 0.012421199 0.015318116 0.016793580 0.019010020 0.019507174 0.022142787 0.023979639 0.029508291 0.032604099 0.032749889 0.035050277 0.036512402 0.039678604 0.040888517 0.044360899 0.046201865 0.047022239 0.050113504 0.050142710 0.052480938 0.052735541 0.053148820 0.053404369 0.054437350 0.057296078 0.059011466 0.062325720 0.065591602 0.066809168 0.070928526 0.072620116 0.073810156 0.074731784 0.077342134 0.079097998 0.081296969 0.082086067 0.086128085 0.090724289 0.093176138 0.100382004 0.102288239 0.110464833 0.110699522 0.111942485 0.112805137 0.115929313 0.116774269 0.122864484 0.128306024 0.133526118 0.137343735 0.139322096 0.140598731 0.148212036 0.150791078 0.161346559 0.166295915 0.169071813 0.178486594 0.179518589 0.184423121 0.191823706 0.204046656 0.209234799 0.216757825 0.223369572 0.235049644 0.244805470 0.286847247 0.302478274 0.313536106 0.344795882 0.363698152 0.398050501 0.419381517 0.472286409 0.521409254 0.534230515 0.580355410 0.599585545 0.622730918 0.629824700 0.696635342 0.743526893 0.753073925 0.758609663 0.766403458 0.778408431 0.784336659 0.788161121 0.793962766 0.794182799 0.801441588 0.817014273 0.826820957 0.832133188 0.834365279 0.840359029 0.848094011 0.856555808 0.876907587 0.881389790 0.892719204 0.899758822 0.906873607 0.917157454 0.924856912 0.933356560 0.941408050 1.058415289 1.084407150 1.280903755</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="-5.19784734" y3="-1.9887768" z3="1.80377493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.53449383" y3="-1.87225623" z3="0.75828414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01044281" y3="-1.61883034" z3="2.45109514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.07771459" y3="-3.06652981" z3="1.9984371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.8844616" y3="-1.2449842" z3="2.04646284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02990663" y3="-0.16331471" z3="1.86145828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.13608309" y3="-1.58483165" z3="1.30585282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29482787" y3="-1.44184061" z3="3.44530794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3113587" y3="-0.94014817" z3="3.49927826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.11038028" y3="-2.51650888" z3="3.62631569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18390939" y3="-0.90159606" z3="4.57665643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13908974" y3="-1.45126658" z3="4.59702024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39600527" y3="0.1673391" z3="4.40506125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51549807" y3="-1.08927411" z3="5.90845741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85534763" y3="-0.20378355" z3="7.60833548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11753158" y3="-0.94890282" z3="8.37808743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66514477" y3="0.74716892" z3="8.13865468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57025121" y3="-0.62797449" z3="6.88521342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.356736" y3="0.09412624" z3="6.07560111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74465554" y3="-1.60450238" z3="6.39650033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65303434" y3="-0.72758528" z3="7.79926812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84966206" y3="0.26080867" z3="8.25954056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53959448" y3="-0.95530879" z3="7.17782015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53943738" y3="-1.78272125" z3="8.90140683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27688492" y3="-2.75512874" z3="8.44377149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29583105" y3="-1.53024374" z3="9.57889839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81984404" y3="-1.92958178" z3="9.71958663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70779753" y3="-2.69195991" z3="10.50949371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66997008" y3="-2.22909071" z3="9.08070089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09087512" y3="-0.97653926" z3="10.20863494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51552586" y3="-2.28734785" z3="6.39544765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.85964321" y3="-2.15179761" z3="7.46507149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0199198" y3="-0.02218674" z3="6.66094985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1052069" y3="0.96307958" z3="6.1915317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01522757" y3="2.73077249" z3="7.12919531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95771596" y3="3.04669272" z3="7.17516956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62539755" y3="3.62688646" z3="6.92388111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12760137" y3="2.0516884" z3="6.2663315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4530609" y3="2.06755217" z3="8.4332102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44560472" y3="2.82168727" z3="9.23989835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50501681" y3="1.73910766" z3="8.33889079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60302281" y3="0.88244446" z3="8.89378964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97995792" y3="0.52567382" z3="9.86906469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55869962" y3="1.18612461" z3="9.07442644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66204778" y3="-0.338453" z3="7.98946198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.36804974" y3="-1.47627203" z3="8.47455979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4753685" y3="-0.29227721" z3="7.22949514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1978,-1.9888,1.8038;-5.5345,-1.8723,.7583;-6.0104,-1.6188,2.4511;-5.0777,-3.0665,1.9984;-3.8845,-1.245,2.0465;-4.0299,-.1633,1.8615;-3.1361,-1.5848,1.3059;-3.2948,-1.4418,3.4453;-2.3114,-.9401,3.4993;-3.1104,-2.5165,3.6263;-4.1839,-.9016,4.5767;-5.1391,-1.4513,4.597;-4.396,.1673,4.4051;-3.5155,-1.0893,5.9085;-1.8553,-.2038,7.6083;-2.1175,-.9489,8.3781;-1.6651,.7472,8.1387;-.5703,-.628,6.8852;-.3567,.0941,6.0756;-.7447,-1.6045,6.3965;.653,-.7276,7.7993;.8497,.2608,8.2595;1.5396,-.9553,7.1778;.5394,-1.7827,8.9014;.2769,-2.7551,8.4438;-.2958,-1.5302,9.5789;1.8198,-1.9296,9.7196;1.7078,-2.692,10.5095;2.67,-2.2291,9.0807;2.0909,-.9765,10.2086;-3.5155,-2.2873,6.3954;-3.8596,-2.1518,7.4651;-3.0199,-.0222,6.6609;-3.1052,.9631,6.1915;-5.0152,2.7308,7.1292;-3.9577,3.0467,7.1752;-5.6254,3.6269,6.9239;-5.1276,2.0517,6.2663;-5.4531,2.0676,8.4332;-5.4456,2.8217,9.2399;-6.505,1.7391,8.3389;-4.603,.8824,8.8938;-4.98,.5257,9.8691;-3.5587,1.1861,9.0744;-4.662,-.3385,7.9895;-4.368,-1.4763,8.4746;-5.4754,-.2923,7.2295;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261654381564</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">0.003409533856 0.000604212560 0.044084995877 0.008422177793</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="135">-0.121847473 -0.001367625 0.000110237 0.000146622 0.000209536 0.000402215 0.000583302 0.000898649 0.001113864 0.001598047 0.002150321 0.002876528 0.003277363 0.003396126 0.004002799 0.004504882 0.005850683 0.006331701 0.006576116 0.007362113 0.008004553 0.009899976 0.012497106 0.015327859 0.016854121 0.019011776 0.019537625 0.022147230 0.024007068 0.029511878 0.032746955 0.033237891 0.035097477 0.036514775 0.039678634 0.040889549 0.044361125 0.046207158 0.047142432 0.050118528 0.050146556 0.052499398 0.052736496 0.053153360 0.053407332 0.054439171 0.057348141 0.059088397 0.062342577 0.065605089 0.066830775 0.070994462 0.072620599 0.073813760 0.074763340 0.077412353 0.079166661 0.081299722 0.082170601 0.086155002 0.090724973 0.093176041 0.100419556 0.102289505 0.110464746 0.110699297 0.111942559 0.112806965 0.115929146 0.116776573 0.122870209 0.128325364 0.133664582 0.137392396 0.139349294 0.140602440 0.148217300 0.150790688 0.161345609 0.166295619 0.169069202 0.178506895 0.179526781 0.184422913 0.191824619 0.204048817 0.209242950 0.216856585 0.223396650 0.235040551 0.244791848 0.286844872 0.302478332 0.313549072 0.344921234 0.363700162 0.398050999 0.419407078 0.472493641 0.521435366 0.534283830 0.580622961 0.599655596 0.622730890 0.629824691 0.696677511 0.744423513 0.753328070 0.758629982 0.766407540 0.778408785 0.784409024 0.788161073 0.794023044 0.794184990 0.801441703 0.817015507 0.826836870 0.832200013 0.834537476 0.840368259 0.848108678 0.856558740 0.877085521 0.881928071 0.892725962 0.899758482 0.906878789 0.917175702 0.924861231 0.933421519 0.941408651 1.058433714 1.084410930 1.280912367</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="-5.21373232" y3="-1.98015344" z3="1.80601679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54149081" y3="-1.86887554" z3="0.7596173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.02203686" y3="-1.58195772" z3="2.44828019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.12179958" y3="-3.06476499" z3="2.01971761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89228341" y3="-1.25254117" z3="2.04162608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.03093022" y3="-0.1725507" z3="1.85561225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.15094692" y3="-1.5945513" z3="1.30179115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29926747" y3="-1.45254471" z3="3.43851851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31134947" y3="-0.9602797" z3="3.48669309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12330562" y3="-2.52684547" z3="3.62201439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17666258" y3="-0.89805084" z3="4.57188687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14415501" y3="-1.43328332" z3="4.59994355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37362579" y3="0.17540572" z3="4.39764346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50585014" y3="-1.08815391" z3="5.90261418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11464105" y3="-0.94953826" z3="8.37615534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66425475" y3="0.74755874" z3="8.14071461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56323921" y3="-0.62415784" z3="6.88865756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34818986" y3="0.09941317" z3="6.08075328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73470832" y3="-1.60023361" z3="6.39798987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65728075" y3="-0.72313188" z3="7.80662565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85103624" y3="0.26500985" z3="8.26873211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54624823" y3="-0.94890274" z3="7.18777615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54171422" y3="-1.77964685" z3="8.90722651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.282407" y3="-2.75201926" z3="8.4476782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2962846" y3="-1.52934813" z3="9.58214253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81957229" y3="-1.92513831" z3="9.72961828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70626181" y3="-2.68878951" z3="10.51813335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67251702" y3="-2.22215127" z3="9.09330054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08708521" y3="-0.97222266" z3="10.22084523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50470983" y3="-2.28697228" z3="6.38742602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.85296712" y3="-2.15346059" z3="7.45672736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01315865" y3="-0.02165195" z3="6.6577128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09917251" y3="0.96418711" z3="6.19009424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01377667" y3="2.72862504" z3="7.13011745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95681466" y3="3.04592976" z3="7.18046879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62458102" y3="3.6245673" z3="6.92589249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12243603" y3="2.05217069" z3="6.26459298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45471934" y3="2.06042846" z3="8.43063262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45078645" y3="2.81187306" z3="9.23995988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5059307" y3="1.73073705" z3="8.33211477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60426869" y3="0.87505333" z3="8.88976778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98320828" y3="0.51483635" z3="9.8629446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.560877" y3="1.17955632" z3="9.07408405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65924293" y3="-0.34315394" z3="7.98181158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.36455938" y3="-1.4819038" z3="8.46458955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47033382" y3="-0.29613227" z3="7.21974677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2137,-1.9802,1.806;-5.5415,-1.8689,.7596;-6.022,-1.582,2.4483;-5.1218,-3.0648,2.0197;-3.8923,-1.2525,2.0416;-4.0309,-.1726,1.8556;-3.1509,-1.5946,1.3018;-3.2993,-1.4525,3.4385;-2.3113,-.9603,3.4867;-3.1233,-2.5268,3.622;-4.1767,-.8981,4.5719;-5.1442,-1.4333,4.5999;-4.3736,.1754,4.3976;-3.5059,-1.0882,5.9026;-1.8513,-.2029,7.6083;-2.1146,-.9495,8.3762;-1.6643,.7476,8.1407;-.5632,-.6242,6.8887;-.3482,.0994,6.0808;-.7347,-1.6002,6.398;.6573,-.7231,7.8066;.851,.265,8.2687;1.5462,-.9489,7.1878;.5417,-1.7796,8.9072;.2824,-2.752,8.4477;-.2963,-1.5293,9.5821;1.8196,-1.9251,9.7296;1.7063,-2.6888,10.5181;2.6725,-2.2222,9.0933;2.0871,-.9722,10.2208;-3.5047,-2.287,6.3874;-3.853,-2.1535,7.4567;-3.0132,-.0217,6.6577;-3.0992,.9642,6.1901;-5.0138,2.7286,7.1301;-3.9568,3.0459,7.1805;-5.6246,3.6246,6.9259;-5.1224,2.0522,6.2646;-5.4547,2.0604,8.4306;-5.4508,2.8119,9.24;-6.5059,1.7307,8.3321;-4.6043,.8751,8.8898;-4.9832,.5148,9.8629;-3.5609,1.1796,9.0741;-4.6592,-.3432,7.9818;-4.3646,-1.4819,8.4646;-5.4703,-.2961,7.2197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261635227751</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">0.004525874266 0.000959672013 0.036087146856 0.008422061441</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="135">-0.121846446 -0.002745123 0.000110308 0.000146792 0.000209622 0.000402229 0.000585369 0.000899153 0.001121507 0.001598621 0.002182128 0.002876882 0.003359410 0.003407711 0.004000010 0.004533937 0.005854792 0.006339575 0.006620952 0.007365066 0.008004660 0.009902031 0.012608319 0.015330456 0.017153935 0.019044758 0.019618072 0.022146205 0.024014811 0.029517008 0.032747914 0.034733657 0.036044380 0.036681449 0.039678651 0.040909098 0.044360952 0.046228279 0.047444624 0.050122109 0.050154052 0.052512993 0.052739202 0.053175363 0.053406654 0.054442726 0.057368795 0.059129809 0.062367893 0.065625414 0.066864667 0.071057840 0.072619755 0.073816099 0.074782196 0.077479223 0.079230706 0.081299264 0.082285743 0.086246525 0.090725225 0.093176582 0.100439560 0.102290779 0.110465042 0.110701031 0.111942598 0.112813662 0.115929120 0.116781736 0.122870396 0.128329310 0.133908175 0.137431485 0.139377672 0.140623185 0.148223000 0.150790184 0.161346940 0.166295246 0.169100374 0.178674015 0.179558310 0.184423283 0.191824752 0.204048546 0.209248910 0.216939241 0.223423622 0.235022977 0.244801988 0.286844820 0.302478206 0.313550892 0.345072336 0.363701076 0.398050994 0.419528630 0.473201886 0.521517729 0.534453383 0.581502770 0.599888635 0.622731070 0.629824550 0.696700741 0.746059792 0.754087039 0.758712766 0.766421279 0.778410981 0.784684657 0.788161402 0.794166534 0.794760702 0.801442007 0.817016010 0.826868780 0.832321345 0.834941436 0.840380744 0.848144667 0.856562410 0.877274466 0.882871659 0.892744347 0.899758652 0.906881338 0.917193314 0.924865629 0.933465493 0.941408624 1.058450335 1.084411240 1.280911464</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="-5.23500947" y3="-1.96743047" z3="1.81308196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.5627726" y3="-1.86079784" z3="0.76469529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.03751361" y3="-1.56616643" z3="2.44962961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.14309897" y3="-3.04342383" z3="2.02867311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90053798" y3="-1.2571062" z3="2.03940315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01289702" y3="-0.17028556" z3="1.84311597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.16744397" y3="-1.63063844" z3="1.2941665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30484541" y3="-1.45914387" z3="3.43439331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30481145" y3="-0.98428717" z3="3.47539773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1492042" y3="-2.53948821" z3="3.62147668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17154173" y3="-0.88884531" z3="4.56855841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13865151" y3="-1.41637324" z3="4.59838248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36134955" y3="0.18305816" z3="4.39203654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49864714" y3="-1.08417126" z3="5.89748447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8474071" y3="-0.20234253" z3="7.60895716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11168157" y3="-0.95097675" z3="8.37448283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66273846" y3="0.74724396" z3="8.14364398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55684828" y3="-0.62045507" z3="6.89204227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34059081" y3="0.10465261" z3="6.08587316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7252052" y3="-1.5961225" z3="6.39951279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.66113082" y3="-0.71852359" z3="7.81353749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85165037" y3="0.26937197" z3="8.27753114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.55238925" y3="-0.94183594" z3="7.19713233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54419013" y3="-1.77663168" z3="8.91245651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28827359" y3="-2.74894467" z3="8.45089712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29644802" y3="-1.52880685" z3="9.58499914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81962827" y3="-1.92072527" z3="9.7388935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70513935" y3="-2.68565034" z3="10.52604093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67532837" y3="-2.21527895" z3="9.10509516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08363857" y3="-0.96796956" z3="10.23228906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49555276" y3="-2.28509744" z3="6.37774279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.84643093" y3="-2.15589337" z3="7.44751863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00733813" y3="-0.0199037" z3="6.65656746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09396143" y3="0.967352" z3="6.19176564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01249909" y3="2.72574456" z3="7.13050713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95619184" y3="3.04440585" z3="7.18488571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62399299" y3="3.62142665" z3="6.92713498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11761641" y3="2.05175546" z3="6.26271053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45633514" y3="2.05317002" z3="8.42772323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45607908" y3="2.80235484" z3="9.23903841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50672018" y3="1.72218203" z3="8.32503202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60544632" y3="0.86791396" z3="8.88635941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98658253" y3="0.50477016" z3="9.85753738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56300679" y3="1.17346648" z3="9.07425069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65587734" y3="-0.3480255" z3="7.97518288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.36058951" y3="-1.48775478" z3="8.45588384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46538822" y3="-0.30043513" z3="7.21163133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.235,-1.9674,1.8131;-5.5628,-1.8608,.7647;-6.0375,-1.5662,2.4496;-5.1431,-3.0434,2.0287;-3.9005,-1.2571,2.0394;-4.0129,-.1703,1.8431;-3.1674,-1.6306,1.2942;-3.3048,-1.4591,3.4344;-2.3048,-.9843,3.4754;-3.1492,-2.5395,3.6215;-4.1715,-.8888,4.5686;-5.1387,-1.4164,4.5984;-4.3613,.1831,4.392;-3.4986,-1.0842,5.8975;-1.8474,-.2023,7.609;-2.1117,-.951,8.3745;-1.6627,.7472,8.1436;-.5568,-.6205,6.892;-.3406,.1047,6.0859;-.7252,-1.5961,6.3995;.6611,-.7185,7.8135;.8517,.2694,8.2775;1.5524,-.9418,7.1971;.5442,-1.7766,8.9125;.2883,-2.7489,8.4509;-.2964,-1.5288,9.585;1.8196,-1.9207,9.7389;1.7051,-2.6857,10.526;2.6753,-2.2153,9.1051;2.0836,-.968,10.2323;-3.4956,-2.2851,6.3777;-3.8464,-2.1559,7.4475;-3.0073,-.0199,6.6566;-3.094,.9674,6.1918;-5.0125,2.7257,7.1305;-3.9562,3.0444,7.1849;-5.624,3.6214,6.9271;-5.1176,2.0518,6.2627;-5.4563,2.0532,8.4277;-5.4561,2.8024,9.239;-6.5067,1.7222,8.325;-4.6054,.8679,8.8864;-4.9866,.5048,9.8575;-3.563,1.1735,9.0743;-4.6559,-.348,7.9752;-4.3606,-1.4878,8.4559;-5.4654,-.3004,7.2116;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261603363426</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">0.008312150557 0.001283863453 0.039899181344 0.008422088411</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="135">-0.121845296 -0.004677035 0.000110457 0.000146993 0.000210093 0.000402295 0.000587695 0.000899205 0.001124247 0.001598647 0.002182000 0.002877593 0.003380837 0.003432328 0.004028396 0.004535831 0.005853894 0.006345894 0.006621504 0.007364557 0.008005732 0.009903792 0.012614095 0.015330213 0.017381239 0.019080032 0.019693383 0.022154276 0.024014306 0.029520135 0.032748438 0.034969243 0.036428518 0.039677678 0.040735480 0.042248790 0.044362604 0.046240888 0.048008156 0.050126188 0.050159521 0.052519289 0.052741717 0.053254573 0.053412537 0.054447682 0.057365088 0.059129089 0.062398655 0.065630579 0.066872368 0.071044111 0.072617885 0.073815713 0.074777967 0.077476635 0.079231604 0.081299367 0.082337064 0.086391274 0.090725228 0.093179372 0.100441211 0.102291365 0.110464984 0.110708840 0.111946148 0.112849619 0.115931026 0.116804374 0.122878033 0.128343533 0.134156360 0.137428976 0.139384561 0.140670236 0.148226656 0.150790077 0.161356534 0.166297554 0.169346576 0.179157569 0.179773664 0.184425136 0.191825236 0.204047473 0.209247210 0.216925709 0.223415522 0.235035550 0.244955036 0.286865156 0.302478247 0.313552466 0.345183199 0.363702787 0.398054290 0.419985906 0.475172238 0.521694413 0.534820312 0.583178885 0.600276598 0.622731372 0.629858526 0.696706253 0.747601534 0.755576911 0.759024035 0.766451889 0.778415980 0.785306638 0.788161538 0.794169341 0.798824068 0.801448787 0.817020669 0.826872702 0.832447975 0.835268921 0.840389696 0.848165690 0.856567227 0.877338557 0.883311458 0.892751066 0.899759859 0.906880571 0.917195367 0.924866046 0.933468285 0.941411441 1.058461124 1.084414472 1.280914503</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="-5.2489168" y3="-1.95927204" z3="1.81423182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.59161142" y3="-1.85094501" z3="0.76970712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.03886483" y3="-1.52891831" z3="2.46482019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.18299815" y3="-3.04215093" z3="2.0354861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90266328" y3="-1.26835579" z3="2.03170284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01215027" y3="-0.18778306" z3="1.83659753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.17690035" y3="-1.63749544" z3="1.29257949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30759107" y3="-1.4717375" z3="3.42729432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31112344" y3="-1.00253328" z3="3.4666112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15659423" y3="-2.54701286" z3="3.62023388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16336281" y3="-0.88627931" z3="4.56183386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14370194" y3="-1.39868933" z3="4.6017382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33741481" y3="0.19052778" z3="4.38014296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48988195" y3="-1.08139351" z3="5.89056277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84388114" y3="-0.20214087" z3="7.60936317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10965183" y3="-0.95306307" z3="8.37222335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66175835" y3="0.74619979" z3="8.14723666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55047706" y3="-0.61687868" z3="6.89560633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.33307671" y3="0.10987633" z3="6.09126379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71575259" y3="-1.59206374" z3="6.40111011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.66485224" y3="-0.71412773" z3="7.82065089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85226866" y3="0.27352706" z3="8.28638288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.55830529" y3="-0.93512356" z3="7.20666405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54641193" y3="-1.77377819" z3="8.91793987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29405817" y3="-2.74605785" z3="8.45434634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29698157" y3="-1.52848361" z3="9.58797721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81932622" y3="-1.91623902" z3="9.74854821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70373427" y3="-2.68233086" z3="10.53436552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6777663" y3="-2.20827278" z3="9.1173272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07965698" y3="-0.96354446" z3="10.24403246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48677897" y3="-2.28300518" z3="6.36819141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.84098193" y3="-2.15699383" z3="7.43779975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00138055" y3="-0.01840331" z3="6.65374702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08831584" y3="0.97076721" z3="6.19291098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01099736" y3="2.72277916" z3="7.13052146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95526821" y3="3.0425658" z3="7.18885896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62301368" y3="3.61820135" z3="6.9277249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11276995" y3="2.0509897" z3="6.26070159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45774954" y3="2.04624795" z3="8.42459829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4611821" y3="2.7932895" z3="9.23785481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5072793" y3="1.71390931" z3="8.31774105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60660414" y3="0.86098005" z3="8.88273148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99038676" y3="0.4946112" z3="9.85174916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56515605" y3="1.16743346" z3="9.07494089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65287093" y3="-0.35243284" z3="7.96799551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35731665" y3="-1.49301944" z3="8.44636883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46045754" y3="-0.30404299" z3="7.20233544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2489,-1.9593,1.8142;-5.5916,-1.8509,.7697;-6.0389,-1.5289,2.4648;-5.183,-3.0422,2.0355;-3.9027,-1.2684,2.0317;-4.0122,-.1878,1.8366;-3.1769,-1.6375,1.2926;-3.3076,-1.4717,3.4273;-2.3111,-1.0025,3.4666;-3.1566,-2.547,3.6202;-4.1634,-.8863,4.5618;-5.1437,-1.3987,4.6017;-4.3374,.1905,4.3801;-3.4899,-1.0814,5.8906;-1.8439,-.2021,7.6094;-2.1097,-.9531,8.3722;-1.6618,.7462,8.1472;-.5505,-.6169,6.8956;-.3331,.1099,6.0913;-.7158,-1.5921,6.4011;.6649,-.7141,7.8207;.8523,.2735,8.2864;1.5583,-.9351,7.2067;.5464,-1.7738,8.9179;.2941,-2.7461,8.4543;-.297,-1.5285,9.588;1.8193,-1.9162,9.7485;1.7037,-2.6823,10.5344;2.6778,-2.2083,9.1173;2.0797,-.9635,10.244;-3.4868,-2.283,6.3682;-3.841,-2.157,7.4378;-3.0014,-.0184,6.6537;-3.0883,.9708,6.1929;-5.011,2.7228,7.1305;-3.9553,3.0426,7.1889;-5.623,3.6182,6.9277;-5.1128,2.051,6.2607;-5.4577,2.0462,8.4246;-5.4612,2.7933,9.2379;-6.5073,1.7139,8.3177;-4.6066,.861,8.8827;-4.9904,.4946,9.8517;-3.5652,1.1674,9.0749;-4.6529,-.3524,7.968;-4.3573,-1.493,8.4464;-5.4605,-.304,7.2023;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261590315752</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">0.010002931600 0.001399350677 0.031822643177 0.008421158006</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="135">-0.121844116 -0.004603419 0.000110537 0.000147116 0.000210087 0.000402301 0.000587507 0.000899250 0.001123776 0.001598847 0.002186868 0.002877579 0.003408182 0.003444096 0.004042158 0.004597767 0.005860152 0.006345927 0.006681581 0.007364083 0.008006599 0.009908484 0.012621611 0.015329993 0.017380194 0.019076696 0.019699793 0.022159308 0.024014982 0.029522186 0.032748808 0.035087287 0.036425567 0.039677830 0.040863755 0.044346768 0.046237788 0.046738604 0.049983335 0.050157099 0.050274688 0.052517711 0.052742575 0.053353262 0.053706672 0.054463372 0.057393601 0.059157506 0.062455328 0.065640540 0.066877596 0.071092938 0.072618144 0.073823470 0.074829525 0.077493896 0.079246912 0.081301417 0.082334006 0.086488174 0.090725175 0.093183714 0.100443453 0.102292795 0.110470000 0.110716235 0.111979726 0.113025383 0.115939059 0.116884178 0.122925606 0.128463977 0.134236573 0.137479688 0.139391958 0.140690994 0.148235440 0.150798554 0.161370103 0.166300797 0.169745134 0.179368146 0.180771863 0.184429281 0.191825123 0.204050188 0.209248158 0.217052024 0.223433709 0.235010863 0.244993199 0.286864922 0.302478408 0.313546861 0.345228224 0.363705099 0.398067132 0.420942087 0.478651673 0.521968550 0.535435714 0.585149436 0.600594987 0.622749468 0.630184128 0.696939023 0.748149742 0.756478141 0.759413978 0.766477962 0.778419154 0.785818451 0.788162881 0.794169431 0.801421208 0.806673033 0.817204833 0.827129847 0.832927208 0.835291566 0.840390511 0.848165567 0.856613460 0.877355898 0.883444669 0.892764578 0.899812381 0.906906361 0.917194941 0.924865392 0.933467006 0.941430819 1.058504906 1.084418894 1.280914790</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="-5.26958518" y3="-1.94642459" z3="1.82170838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.60176975" y3="-1.83827996" z3="0.77676035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.05465621" y3="-1.51539795" z3="2.45907963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21482079" y3="-3.02685965" z3="2.04947773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91577831" y3="-1.27236815" z3="2.0317422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.00452392" y3="-0.18710442" z3="1.82777887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.19932078" y3="-1.66713863" z3="1.28342285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31253101" y3="-1.47722883" z3="3.42351497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29956115" y3="-1.02628542" z3="3.45154511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17955823" y3="-2.55830027" z3="3.61783451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.15596928" y3="-0.8780421" z3="4.5589552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13486622" y3="-1.38298222" z3="4.59976589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32328693" y3="0.19595207" z3="4.37402229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48082669" y3="-1.07821717" z3="5.88593565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83988849" y3="-0.20178945" z3="7.61025155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10694618" y3="-0.95523893" z3="8.37008537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66069622" y3="0.74528501" z3="8.1512932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54376851" y3="-0.61298386" z3="6.89935342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32517516" y3="0.11566896" z3="6.09703547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70593261" y3="-1.58751903" z3="6.40254099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.66889019" y3="-0.70968768" z3="7.82797983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85325221" y3="0.27763329" z3="8.29563766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56465725" y3="-0.928391" z3="7.21650145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54884353" y3="-1.77098103" z3="8.92352357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3002276" y3="-2.74322891" z3="8.45785186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29740258" y3="-1.5283734" z3="9.59094936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8191713" y3="-1.9116056" z3="9.75839424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70261844" y3="-2.67898545" z3="10.54280266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68049683" y3="-2.20078404" z3="9.12978834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07553586" y3="-0.95894265" z3="10.25602854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47620438" y3="-2.28159696" z3="6.35971938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.83473794" y3="-2.15854411" z3="7.42915902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99454219" y3="-0.01689756" z3="6.65188402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08146832" y3="0.97259679" z3="6.19266589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.00945855" y3="2.72001582" z3="7.13071137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95430083" y3="3.0410255" z3="7.19327862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62199917" y3="3.61519991" z3="6.92843649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.10754922" y3="2.05044095" z3="6.25866744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45939928" y3="2.03933264" z3="8.42158079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46637987" y3="2.78407249" z3="9.23698615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50811231" y3="1.70581148" z3="8.31052827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60812055" y3="0.85389267" z3="8.87902709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99431343" y3="0.48428854" z3="9.84584455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5676371" y3="1.16097187" z3="9.07518984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6502552" y3="-0.35684039" z3="7.96079627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35441668" y3="-1.4983644" z3="8.43674509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45541801" y3="-0.30746691" z3="7.19257042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2696,-1.9464,1.8217;-5.6018,-1.8383,.7768;-6.0547,-1.5154,2.4591;-5.2148,-3.0269,2.0495;-3.9158,-1.2724,2.0317;-4.0045,-.1871,1.8278;-3.1993,-1.6671,1.2834;-3.3125,-1.4772,3.4235;-2.2996,-1.0263,3.4515;-3.1796,-2.5583,3.6178;-4.156,-.878,4.559;-5.1349,-1.383,4.5998;-4.3233,.196,4.374;-3.4808,-1.0782,5.8859;-1.8399,-.2018,7.6103;-2.1069,-.9552,8.3701;-1.6607,.7453,8.1513;-.5438,-.613,6.8994;-.3252,.1157,6.097;-.7059,-1.5875,6.4025;.6689,-.7097,7.828;.8533,.2776,8.2956;1.5647,-.9284,7.2165;.5488,-1.771,8.9235;.3002,-2.7432,8.4579;-.2974,-1.5284,9.5909;1.8192,-1.9116,9.7584;1.7026,-2.679,10.5428;2.6805,-2.2008,9.1298;2.0755,-.9589,10.256;-3.4762,-2.2816,6.3597;-3.8347,-2.1585,7.4292;-2.9945,-.0169,6.6519;-3.0815,.9726,6.1927;-5.0095,2.72,7.1307;-3.9543,3.041,7.1933;-5.622,3.6152,6.9284;-5.1075,2.0504,6.2587;-5.4594,2.0393,8.4216;-5.4664,2.7841,9.237;-6.5081,1.7058,8.3105;-4.6081,.8539,8.879;-4.9943,.4843,9.8458;-3.5676,1.161,9.0752;-4.6503,-.3568,7.9608;-4.3544,-1.4984,8.4367;-5.4554,-.3075,7.1926;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261617158390</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">0.006685042329 0.001133250747 0.033658730349 0.008423001470</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="135">-0.121842929 -0.003102989 0.000111058 0.000147174 0.000210255 0.000402327 0.000588361 0.000899285 0.001123771 0.001598859 0.002192796 0.002877697 0.003416498 0.003450425 0.004044763 0.004650275 0.005870397 0.006354802 0.006759113 0.007363620 0.008006382 0.009914077 0.012625679 0.015333007 0.017403516 0.019098934 0.019699841 0.022158754 0.024044142 0.029524950 0.032748948 0.035314834 0.036458970 0.039677885 0.040891671 0.044346549 0.046241888 0.047410210 0.050111126 0.050156996 0.052016277 0.052519256 0.052742848 0.053360777 0.054327174 0.054680589 0.057431294 0.059162005 0.062568589 0.065639706 0.066871131 0.071311669 0.072625560 0.073847395 0.075019645 0.077543809 0.079311652 0.081301769 0.082345390 0.086520342 0.090725563 0.093186028 0.100483877 0.102298614 0.110481672 0.110724288 0.112017725 0.113289124 0.115954708 0.117016183 0.123038119 0.128742437 0.134234994 0.137643624 0.139439875 0.140702079 0.148250555 0.150808258 0.161387310 0.166301129 0.169928743 0.179400759 0.182112164 0.184435635 0.191826701 0.204062319 0.209251035 0.217246855 0.223481667 0.234992812 0.245009162 0.286868594 0.302478356 0.313541309 0.345314004 0.363703950 0.398071282 0.421507178 0.481178371 0.522161950 0.535872124 0.585765174 0.600589488 0.622808013 0.630965861 0.697502032 0.748170077 0.756583742 0.759476929 0.766484254 0.778419922 0.785956351 0.788163150 0.794169851 0.801422479 0.812529915 0.817968377 0.828203690 0.833503960 0.835889883 0.840437784 0.848231713 0.856692542 0.877371416 0.883574916 0.892766762 0.899892075 0.906992240 0.917205520 0.924868610 0.933481106 0.941456620 1.058531712 1.084419357 1.280913543</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="-5.28744231" y3="-1.93805713" z3="1.82606296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.63010152" y3="-1.83086853" z3="0.78182194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.06038623" y3="-1.48173922" z3="2.47544209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2437213" y3="-3.01534294" z3="2.05671703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92014418" y3="-1.28253205" z3="2.02442238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.99479185" y3="-0.1973417" z3="1.81694321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.21202125" y3="-1.68638971" z3="1.2800521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3165863" y3="-1.48916585" z3="3.41575141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30927005" y3="-1.04354578" z3="3.44242455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19120409" y3="-2.56732629" z3="3.61684122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.14826813" y3="-0.87429021" z3="4.55282841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14094637" y3="-1.36247555" z3="4.60290666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29857391" y3="0.20498738" z3="4.36566988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47156835" y3="-1.07662936" z3="5.87934935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83621232" y3="-0.20191076" z3="7.61101645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10414035" y3="-0.95759184" z3="8.36822307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66030241" y3="0.74414707" z3="8.15491489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53717918" y3="-0.60914022" z3="6.90317653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.31760075" y3="0.12155282" z3="6.10300264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69599419" y3="-1.58297269" z3="6.40392461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.67283454" y3="-0.70519965" z3="7.83533962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85398954" y3="0.28172367" z3="8.30512349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57084581" y3="-0.92132468" z3="7.22625441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55145811" y3="-1.76833725" z3="8.92892139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30665191" y3="-2.74050752" z3="8.461087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29755753" y3="-1.52861746" z3="9.59383236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81923314" y3="-1.90714601" z3="9.76795411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70181838" y3="-2.67596362" z3="10.55085033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68345853" y3="-2.19328026" z3="9.14193638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07153914" y3="-0.95458576" z3="10.26784193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46651843" y3="-2.28076897" z3="6.35057677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.82863198" y3="-2.16073817" z3="7.41981677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9883736" y3="-0.01644597" z3="6.64977613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07554039" y3="0.97466706" z3="6.19346967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0083556" y3="2.71728145" z3="7.13052752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95386886" y3="3.03965071" z3="7.19726768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62154529" y3="3.61218548" z3="6.92885682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.10275581" y3="2.0499809" z3="6.25633262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46130952" y3="2.03231881" z3="8.4181041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.47163057" y3="2.77474913" z3="9.23555734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50928502" y3="1.69787404" z3="8.30302112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60976388" y3="0.84666944" z3="8.87466972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99823419" y3="0.4739288" z3="9.83933359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57031746" y3="1.1547299" z3="9.0746766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64726884" y3="-0.36160037" z3="7.9528945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35149317" y3="-1.50408814" z3="8.42693982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45040794" y3="-0.31118572" z3="7.18289864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2874,-1.9381,1.8261;-5.6301,-1.8309,.7818;-6.0604,-1.4817,2.4754;-5.2437,-3.0153,2.0567;-3.9201,-1.2825,2.0244;-3.9948,-.1973,1.8169;-3.212,-1.6864,1.2801;-3.3166,-1.4892,3.4158;-2.3093,-1.0435,3.4424;-3.1912,-2.5673,3.6168;-4.1483,-.8743,4.5528;-5.1409,-1.3625,4.6029;-4.2986,.205,4.3657;-3.4716,-1.0766,5.8793;-1.8362,-.2019,7.611;-2.1041,-.9576,8.3682;-1.6603,.7441,8.1549;-.5372,-.6091,6.9032;-.3176,.1216,6.103;-.696,-1.583,6.4039;.6728,-.7052,7.8353;.854,.2817,8.3051;1.5708,-.9213,7.2263;.5515,-1.7683,8.9289;.3067,-2.7405,8.4611;-.2976,-1.5286,9.5938;1.8192,-1.9071,9.768;1.7018,-2.676,10.5509;2.6835,-2.1933,9.1419;2.0715,-.9546,10.2678;-3.4665,-2.2808,6.3506;-3.8286,-2.1607,7.4198;-2.9884,-.0164,6.6498;-3.0755,.9747,6.1935;-5.0084,2.7173,7.1305;-3.9539,3.0397,7.1973;-5.6215,3.6122,6.9289;-5.1028,2.05,6.2563;-5.4613,2.0323,8.4181;-5.4716,2.7747,9.2356;-6.5093,1.6979,8.303;-4.6098,.8467,8.8747;-4.9982,.4739,9.8393;-3.5703,1.1547,9.0747;-4.6473,-.3616,7.9529;-4.3515,-1.5041,8.4269;-5.4504,-.3112,7.1829;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261624145810</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">0.004918794796 0.001013921390 0.039479001067 0.008421734700</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="135">-0.121842138 -0.002769272 0.000111283 0.000148350 0.000212612 0.000402768 0.000592177 0.000899316 0.001123400 0.001599537 0.002199770 0.002878223 0.003430052 0.003451350 0.004044424 0.004689824 0.005881209 0.006362646 0.006914432 0.007366941 0.008015486 0.009919409 0.012634199 0.015345423 0.017450827 0.019148810 0.019701825 0.022177228 0.024190970 0.029530281 0.032749005 0.035830333 0.036890794 0.039678954 0.040932739 0.044348344 0.046248656 0.047600812 0.050116666 0.050156453 0.052504816 0.052589180 0.052742465 0.053359411 0.054372189 0.054882037 0.057444607 0.059158893 0.062678176 0.065639608 0.066866690 0.071471377 0.072637126 0.073869295 0.075230499 0.077565672 0.079368594 0.081301422 0.082371947 0.086525111 0.090725696 0.093187080 0.100585344 0.102309501 0.110494840 0.110724795 0.112051481 0.113568588 0.115972310 0.117166427 0.123151935 0.128962660 0.134256619 0.137773824 0.139508062 0.140699645 0.148295132 0.150828000 0.161394601 0.166300746 0.169930627 0.179408180 0.182936082 0.184446686 0.191830022 0.204079744 0.209260962 0.217678270 0.223766641 0.235067264 0.245003834 0.286870741 0.302478621 0.313558272 0.345443501 0.363706412 0.398071167 0.421648659 0.482150791 0.522244236 0.536054581 0.585755334 0.601175968 0.622931677 0.632800074 0.698496712 0.748187135 0.756582682 0.759476146 0.766484542 0.778420118 0.785971052 0.788163278 0.794170195 0.801422913 0.813433287 0.818462043 0.829050439 0.833665962 0.837779212 0.840645673 0.848376187 0.856785590 0.877402541 0.883705283 0.892780859 0.900059887 0.907366006 0.917248277 0.924872492 0.933502585 0.941461739 1.058563592 1.084420859 1.280914023</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="-5.30336997" y3="-1.92415583" z3="1.83140762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.6467514" y3="-1.81974031" z3="0.78793596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.06901947" y3="-1.45827396" z3="2.47402241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2832003" y3="-3.00626312" z3="2.07289729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92898991" y3="-1.2868098" z3="2.02266735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.99612535" y3="-0.20526446" z3="1.81225614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.23022764" y3="-1.70034922" z3="1.27532005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32112895" y3="-1.49612438" z3="3.41169025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29443085" y3="-1.07228802" z3="3.42698734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.21552376" y3="-2.5794927" z3="3.61431709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.14018633" y3="-0.86690082" z3="4.54867269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12728312" y3="-1.35059603" z3="4.60003839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28723133" y3="0.20763326" z3="4.35661795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46299686" y3="-1.07236793" z3="5.87394928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83249632" y3="-0.2015805" z3="7.61217354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1019392" y3="-0.95990287" z3="8.36631476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65929299" y3="0.74305566" z3="8.15935356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53059402" y3="-0.60509651" z3="6.90740615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30986379" y3="0.1276113" z3="6.10940301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68606681" y3="-1.57823343" z3="6.40578085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6768091" y3="-0.70061217" z3="7.84305882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85477179" y3="0.28585589" z3="8.31501026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57700468" y3="-0.91403348" z3="7.23627407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55425754" y3="-1.76577544" z3="8.93452533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31342501" y3="-2.73780004" z3="8.46430219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29759168" y3="-1.52917014" z3="9.59693323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81945931" y3="-1.90281787" z3="9.77775224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70122013" y3="-2.67319671" z3="10.5589848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6865756" y3="-2.18578425" z3="9.15431085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06765014" y3="-0.95045874" z3="10.28009881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45661326" y3="-2.27840253" z3="6.3410424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.82258149" y3="-2.16242157" z3="7.40994428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98202747" y3="-0.01439107" z3="6.6480393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06932253" y3="0.97808078" z3="6.19476034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0070569" y3="2.71437026" z3="7.13003332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9532074" y3="3.03781967" z3="7.20060248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62077659" y3="3.60901608" z3="6.92891305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.0981691" y3="2.04927239" z3="6.25391153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46284995" y3="2.02562347" z3="8.41449082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.47651071" y3="2.76591558" z3="9.23377424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51006541" y3="1.69016187" z3="8.29542714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61128469" y3="0.83989221" z3="8.87065505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00244039" y3="0.46395851" z3="9.83302717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57281658" y3="1.14864071" z3="9.07488704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64454383" y3="-0.36572409" z3="7.94548226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34883111" y3="-1.50931773" z3="8.4170737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44524985" y3="-0.31422467" z3="7.17282546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3034,-1.9242,1.8314;-5.6468,-1.8197,.7879;-6.069,-1.4583,2.474;-5.2832,-3.0063,2.0729;-3.929,-1.2868,2.0227;-3.9961,-.2053,1.8123;-3.2302,-1.7003,1.2753;-3.3211,-1.4961,3.4117;-2.2944,-1.0723,3.427;-3.2155,-2.5795,3.6143;-4.1402,-.8669,4.5487;-5.1273,-1.3506,4.6;-4.2872,.2076,4.3566;-3.463,-1.0724,5.8739;-1.8325,-.2016,7.6122;-2.1019,-.9599,8.3663;-1.6593,.7431,8.1594;-.5306,-.6051,6.9074;-.3099,.1276,6.1094;-.6861,-1.5782,6.4058;.6768,-.7006,7.8431;.8548,.2859,8.315;1.577,-.914,7.2363;.5543,-1.7658,8.9345;.3134,-2.7378,8.4643;-.2976,-1.5292,9.5969;1.8195,-1.9028,9.7778;1.7012,-2.6732,10.559;2.6866,-2.1858,9.1543;2.0677,-.9505,10.2801;-3.4566,-2.2784,6.341;-3.8226,-2.1624,7.4099;-2.982,-.0144,6.648;-3.0693,.9781,6.1948;-5.0071,2.7144,7.13;-3.9532,3.0378,7.2006;-5.6208,3.609,6.9289;-5.0982,2.0493,6.2539;-5.4628,2.0256,8.4145;-5.4765,2.7659,9.2338;-6.5101,1.6902,8.2954;-4.6113,.8399,8.8707;-5.0024,.464,9.833;-3.5728,1.1486,9.0749;-4.6445,-.3657,7.9455;-4.3488,-1.5093,8.4171;-5.4452,-.3142,7.1728;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261590354730</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">0.008573437682 0.001305892561 0.030481779847 0.008421465930</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="135">-0.121841176 -0.005014289 0.000111484 0.000148750 0.000212265 0.000402861 0.000598760 0.000899498 0.001123495 0.001600128 0.002199407 0.002878629 0.003441185 0.003450861 0.004047726 0.004702225 0.005885922 0.006363587 0.007094426 0.007417252 0.008079313 0.009925102 0.012787359 0.015368862 0.017450020 0.019188497 0.019734524 0.022222033 0.024563678 0.029539872 0.032749041 0.036076065 0.039653840 0.040208813 0.041543912 0.044376899 0.046267244 0.047648431 0.050126178 0.050160954 0.052519752 0.052742008 0.053110506 0.053369081 0.054371250 0.054866113 0.057440050 0.059184114 0.062776941 0.065637629 0.066863812 0.071612155 0.072645728 0.073888154 0.075482951 0.077580091 0.079423367 0.081301325 0.082385691 0.086541558 0.090725696 0.093187706 0.100731910 0.102325923 0.110501294 0.110725039 0.112066707 0.113757501 0.115991315 0.117313883 0.123253150 0.129068257 0.134293425 0.137804932 0.139529266 0.140699110 0.148355351 0.150858468 0.161394818 0.166306452 0.170053733 0.179412731 0.183345903 0.184464888 0.191829880 0.204084450 0.209259469 0.217824011 0.223877738 0.235088498 0.244995427 0.286869220 0.302478335 0.313569007 0.345739637 0.363728721 0.398071670 0.421679638 0.482583161 0.522277848 0.536105258 0.586386598 0.603651025 0.623114981 0.637549066 0.700545297 0.748204893 0.756586621 0.759479696 0.766486194 0.778420671 0.785972094 0.788163564 0.794170454 0.801422906 0.813635370 0.818534075 0.829217002 0.833678570 0.838871007 0.841009465 0.848519781 0.856833999 0.877459174 0.883964761 0.892788851 0.900177393 0.907818960 0.917315032 0.924874998 0.933527555 0.941462083 1.058584422 1.084422872 1.280915008</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="-5.32516265" y3="-1.91409345" z3="1.83718753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.66555047" y3="-1.80800308" z3="0.79406663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.0833264" y3="-1.43672508" z3="2.47888226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.30717653" y3="-2.98816163" z3="2.07995592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93921348" y3="-1.29484811" z3="2.01948525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.98177614" y3="-0.20649434" z3="1.80246278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.2510492" y3="-1.730831" z3="1.26698038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32457341" y3="-1.5084716" z3="3.40499985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31088339" y3="-1.08480535" z3="3.42111798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.21880259" y3="-2.5844764" z3="3.61024183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13133011" y3="-0.86758465" z3="4.54386752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1395426" y3="-1.33045875" z3="4.60668534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25704885" y3="0.21558617" z3="4.3480289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45272092" y3="-1.07310293" z3="5.86873784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0991859" y3="-0.96211874" z3="8.3645146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6593473" y3="0.74206991" z3="8.16295494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.52394549" y3="-0.60114334" z3="6.91148284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30228424" y3="0.13352479" z3="6.11556216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67598891" y3="-1.57361407" z3="6.40750259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.68076418" y3="-0.69591767" z3="7.850704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85525082" y3="0.290086" z3="8.32496488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58329073" y3="-0.90642359" z3="7.24629049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55710505" y3="-1.76324001" z3="8.9399638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32019449" y3="-2.73504003" z3="8.46729676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29751435" y3="-1.52984311" z3="9.59996057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81983443" y3="-1.89863049" z3="9.78716944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70093691" y3="-2.67069477" z3="10.56663526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6897446" y3="-2.1782958" z3="9.16612831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06395567" y3="-0.94654815" z3="10.29203836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44619093" y3="-2.27895293" z3="6.33499624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.81665554" y3="-2.16404013" z3="7.40279758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97560096" y3="-0.01490921" z3="6.64546223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06327516" y3="0.97805399" z3="6.19379208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.00582994" y3="2.7115443" z3="7.12927764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95253462" y3="3.03610035" z3="7.20374487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62005236" y3="3.60593382" z3="6.92859207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.09356895" y3="2.04844737" z3="6.25121294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46447945" y3="2.01906414" z3="8.41074621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4814177" y3="2.7572748" z3="9.23192872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51092565" y3="1.6825449" z3="8.28792064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61270408" y3="0.833202" z3="8.86621081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00613712" y3="0.45432115" z3="9.82648115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57524059" y3="1.14264684" z3="9.07431247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6419223" y3="-0.37011097" z3="7.9379343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3464919" y3="-1.51419617" z3="8.40812197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44023635" y3="-0.31761762" z3="7.16298904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3252,-1.9141,1.8372;-5.6656,-1.808,.7941;-6.0833,-1.4367,2.4789;-5.3072,-2.9882,2.08;-3.9392,-1.2948,2.0195;-3.9818,-.2065,1.8025;-3.251,-1.7308,1.267;-3.3246,-1.5085,3.405;-2.3109,-1.0848,3.4211;-3.2188,-2.5845,3.6102;-4.1313,-.8676,4.5439;-5.1395,-1.3305,4.6067;-4.257,.2156,4.348;-3.4527,-1.0731,5.8687;-1.8289,-.2017,7.613;-2.0992,-.9621,8.3645;-1.6593,.7421,8.163;-.5239,-.6011,6.9115;-.3023,.1335,6.1156;-.676,-1.5736,6.4075;.6808,-.6959,7.8507;.8553,.2901,8.325;1.5833,-.9064,7.2463;.5571,-1.7632,8.94;.3202,-2.735,8.4673;-.2975,-1.5298,9.6;1.8198,-1.8986,9.7872;1.7009,-2.6707,10.5666;2.6897,-2.1783,9.1661;2.064,-.9465,10.292;-3.4462,-2.279,6.335;-3.8167,-2.164,7.4028;-2.9756,-.0149,6.6455;-3.0633,.9781,6.1938;-5.0058,2.7115,7.1293;-3.9525,3.0361,7.2037;-5.6201,3.6059,6.9286;-5.0936,2.0484,6.2512;-5.4645,2.0191,8.4107;-5.4814,2.7573,9.2319;-6.5109,1.6825,8.2879;-4.6127,.8332,8.8662;-5.0061,.4543,9.8265;-3.5752,1.1426,9.0743;-4.6419,-.3701,7.9379;-4.3465,-1.5142,8.4081;-5.4402,-.3176,7.163;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261519298497</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">0.013504744171 0.001803910866 0.033907566198 0.008421091967</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="135">-0.121840215 -0.007417540 0.000111871 0.000148797 0.000212252 0.000402996 0.000598637 0.000899739 0.001123216 0.001600180 0.002199232 0.002878630 0.003440993 0.003451778 0.004047772 0.004702477 0.005885386 0.006366529 0.007099072 0.007450442 0.008114397 0.009928780 0.012994615 0.015382035 0.017509041 0.019185487 0.019795402 0.022233165 0.024779160 0.029545587 0.032749178 0.036095116 0.039672205 0.040817724 0.044295575 0.046214170 0.047564434 0.048408210 0.050133026 0.050298744 0.052525732 0.052741756 0.053339192 0.053898221 0.054469637 0.057005582 0.057482273 0.059189982 0.062991770 0.065658845 0.066873382 0.071675022 0.072649283 0.073900611 0.075753438 0.077581654 0.079458414 0.081306928 0.082383156 0.086695587 0.090725609 0.093189764 0.100852633 0.102342651 0.110500880 0.110727111 0.112065195 0.113784667 0.116000708 0.117390653 0.123285112 0.129054436 0.134325280 0.137821510 0.139529335 0.140727243 0.148496010 0.150921361 0.161401629 0.166329867 0.171068846 0.179417354 0.183357270 0.184478884 0.191848146 0.204082798 0.209264607 0.217858477 0.223915478 0.235072439 0.245019172 0.286867883 0.302478020 0.313601410 0.346154631 0.363753000 0.398071929 0.421709846 0.482943468 0.522305255 0.536131880 0.587408261 0.607725906 0.623315415 0.649989942 0.706547470 0.748222704 0.756835180 0.759716949 0.766510915 0.778425586 0.785989516 0.788166087 0.794170298 0.801425010 0.813654902 0.818583707 0.829243972 0.833962987 0.838947385 0.841073027 0.848548140 0.856845254 0.877497157 0.884097368 0.892797095 0.900278760 0.908230874 0.917389095 0.924878095 0.933566275 0.941463154 1.058621773 1.084435399 1.280923885</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="-5.33815507" y3="-1.90414106" z3="1.84040924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.68983015" y3="-1.80060201" z3="0.79852257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.0846513" y3="-1.40330865" z3="2.49063812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.3410841" y3="-2.98169313" z3="2.09025941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.94429227" y3="-1.30235182" z3="2.01321128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.98207375" y3="-0.22079392" z3="1.79213179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.26322384" y3="-1.73988028" z3="1.26729872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3325546" y3="-1.51211105" z3="3.40056768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29752949" y3="-1.10838081" z3="3.40213837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.24885635" y3="-2.59753058" z3="3.61447394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.1271477" y3="-0.85600902" z3="4.54084721">
                           <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="-4.25155023" y3="0.21953298" z3="4.34497935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44518026" y3="-1.06965378" z3="5.86369517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82517943" y3="-0.20186682" z3="7.61408876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09623855" y3="-0.96462412" z3="8.36298002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65900897" y3="0.7408945" z3="8.16667558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.51743427" y3="-0.5973111" z3="6.91564481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29485056" y3="0.13938312" z3="6.1218717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66590351" y3="-1.56910584" z3="6.40932908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.68456352" y3="-0.69124029" z3="7.85847988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85536288" y3="0.29425471" z3="8.33515749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58947643" y3="-0.89858573" z3="7.25652801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55993307" y3="-1.76086178" z3="8.94536962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32692396" y3="-2.7323675" z3="8.47019129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29735406" y3="-1.53075028" z3="9.60303201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82020821" y3="-1.89471946" z3="9.7964556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70069734" y3="-2.66859076" z3="10.57404568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69286701" y3="-2.17098011" z3="9.17775304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06024734" y3="-0.94299827" z3="10.30394629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43658625" y3="-2.27784595" z3="6.32548761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.81072314" y3="-2.1666868" z3="7.39381418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96926358" y3="-0.01411434" z3="6.64405082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05701224" y3="0.97968663" z3="6.19425998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.00444114" y3="2.70860607" z3="7.12821102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9517905" y3="3.03439437" z3="7.20666993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61920748" y3="3.6027298" z3="6.92791701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08860924" y3="2.04761934" z3="6.24815545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46609169" y3="2.01230805" z3="8.40661516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48630584" y3="2.74847805" z3="9.22954192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51179378" y3="1.67489059" z3="8.27989542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61413698" y3="0.82639708" z3="8.86177457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00961194" y3="0.44495881" z3="9.82010527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57764359" y3="1.13668939" z3="9.07317539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63919224" y3="-0.37473353" z3="7.93062961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34378444" y3="-1.52004997" z3="8.39868548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43527323" y3="-0.32131414" z3="7.15357411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3382,-1.9041,1.8404;-5.6898,-1.8006,.7985;-6.0847,-1.4033,2.4906;-5.3411,-2.9817,2.0903;-3.9443,-1.3024,2.0132;-3.9821,-.2208,1.7921;-3.2632,-1.7399,1.2673;-3.3326,-1.5121,3.4006;-2.2975,-1.1084,3.4021;-3.2489,-2.5975,3.6145;-4.1271,-.856,4.5408;-5.1242,-1.3163,4.6021;-4.2516,.2195,4.345;-3.4452,-1.0697,5.8637;-1.8252,-.2019,7.6141;-2.0962,-.9646,8.363;-1.659,.7409,8.1667;-.5174,-.5973,6.9156;-.2949,.1394,6.1219;-.6659,-1.5691,6.4093;.6846,-.6912,7.8585;.8554,.2943,8.3352;1.5895,-.8986,7.2565;.5599,-1.7609,8.9454;.3269,-2.7324,8.4702;-.2974,-1.5308,9.603;1.8202,-1.8947,9.7965;1.7007,-2.6686,10.574;2.6929,-2.171,9.1778;2.0602,-.943,10.3039;-3.4366,-2.2778,6.3255;-3.8107,-2.1667,7.3938;-2.9693,-.0141,6.6441;-3.057,.9797,6.1943;-5.0044,2.7086,7.1282;-3.9518,3.0344,7.2067;-5.6192,3.6027,6.9279;-5.0886,2.0476,6.2482;-5.4661,2.0123,8.4066;-5.4863,2.7485,9.2295;-6.5118,1.6749,8.2799;-4.6141,.8264,8.8618;-5.0096,.445,9.8201;-3.5776,1.1367,9.0732;-4.6392,-.3747,7.9306;-4.3438,-1.52,8.3987;-5.4353,-.3213,7.1536;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261533603910</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">0.009571546328 0.001664206419 0.032440925979 0.008421928892</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="135">-0.121838837 -0.005336776 0.000111872 0.000148992 0.000212609 0.000403049 0.000602395 0.000900371 0.001124788 0.001600488 0.002199359 0.002878654 0.003440811 0.003451220 0.004047695 0.004701911 0.005885217 0.006367155 0.007100748 0.007448955 0.008113028 0.009932075 0.013036086 0.015383349 0.017645232 0.019195813 0.019837443 0.022232946 0.024789594 0.029546523 0.032749539 0.036095161 0.039672872 0.040853227 0.044315654 0.046252503 0.047544819 0.049831807 0.050132435 0.051072042 0.052536931 0.052741992 0.053342357 0.054038587 0.054509048 0.057437466 0.059179580 0.061387180 0.063986431 0.065876858 0.067122368 0.071707864 0.072645942 0.073905456 0.076010617 0.077581051 0.079471807 0.081319627 0.082423388 0.087246494 0.090725572 0.093195381 0.100867742 0.102347936 0.110533227 0.110758911 0.112117469 0.113866674 0.115999616 0.117382580 0.123283439 0.129189737 0.134349008 0.137993603 0.139585671 0.140807467 0.148598174 0.150955816 0.161432896 0.166349564 0.172815236 0.179419114 0.183529206 0.184476525 0.191892817 0.204109223 0.209294559 0.217901634 0.224057782 0.235148139 0.245306861 0.286880693 0.302477704 0.313592610 0.346450923 0.363791140 0.398072271 0.421757476 0.483273649 0.522323926 0.536148473 0.587782821 0.609545593 0.623395233 0.659930213 0.713855359 0.748590754 0.757643269 0.761698759 0.766667847 0.778444048 0.786131805 0.788190700 0.794171026 0.801447476 0.813698181 0.818980735 0.829913342 0.835097379 0.839621919 0.841784056 0.848619462 0.856865924 0.877516704 0.884299572 0.892797992 0.900296084 0.908289774 0.917417007 0.924880899 0.933592426 0.941478129 1.058650842 1.084447245 1.280934933</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="-5.35725034" y3="-1.88970964" z3="1.84831842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.70853707" y3="-1.78678702" z3="0.80758086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09570952" y3="-1.39119253" z3="2.49093276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37352502" y3="-2.9663409" z3="2.1036097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95509915" y3="-1.30633376" z3="2.01281731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97730662" y3="-0.224221" z3="1.78568224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.28453109" y3="-1.76526152" z3="1.25986166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3353325" y3="-1.5232683" z3="3.39537842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3059062" y3="-1.12746839" z3="3.3977304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.25634714" y3="-2.60197134" z3="3.60830356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11753019" y3="-0.85455287" z3="4.53455754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13134405" y3="-1.2964201" z3="4.6062177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22389232" y3="0.22800633" z3="4.33257636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.43669664" y3="-1.06733355" z3="5.8569462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82150071" y3="-0.20250641" z3="7.61469639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09396924" y3="-0.96809131" z3="8.36034736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65861588" y3="0.7387333" z3="8.17098291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.51033404" y3="-0.59332902" z3="6.91996258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28654566" y3="0.14562934" z3="6.12860295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65466927" y3="-1.56441331" z3="6.41102942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.68861067" y3="-0.68622287" z3="7.86691808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85525919" y3="0.29875793" z3="8.34613873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.59613844" y3="-0.89003274" z3="7.26772166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56303278" y3="-1.75828482" z3="8.95128181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33434175" y3="-2.72949354" z3="8.47337113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29715402" y3="-1.53176213" z3="9.6064209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82065325" y3="-1.89045395" z3="9.80661788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7004602" y3="-2.66629611" z3="10.5821403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69631626" y3="-2.1630216" z3="9.19049077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05625514" y3="-0.93916848" z3="10.3170329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.42915533" y3="-2.27616552" z3="6.31568889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.80548228" y3="-2.16898322" z3="7.38327266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96307757" y3="-0.01324608" z3="6.64161413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05078464" y3="0.98282039" z3="6.19589333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0024683" y3="2.70511449" z3="7.12673725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95052985" y3="3.03205121" z3="7.20925206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6177809" y3="3.59891533" z3="6.92674408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08310572" y3="2.04621953" z3="6.24489703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46718057" y3="2.0051343" z3="8.40193501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49106106" y3="2.73925954" z3="9.22653458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51201098" y3="1.666569" z3="8.27096784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61513675" y3="0.81928203" z3="8.85694366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01322265" y3="0.43483116" z3="9.81310834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57965247" y3="1.13040562" z3="9.07247632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63578012" y3="-0.37944024" z3="7.92263498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34049594" y3="-1.52553043" z3="8.38883905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42982992" y3="-0.32508951" z3="7.14354371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3573,-1.8897,1.8483;-5.7085,-1.7868,.8076;-6.0957,-1.3912,2.4909;-5.3735,-2.9663,2.1036;-3.9551,-1.3063,2.0128;-3.9773,-.2242,1.7857;-3.2845,-1.7653,1.2599;-3.3353,-1.5233,3.3954;-2.3059,-1.1275,3.3977;-3.2563,-2.602,3.6083;-4.1175,-.8546,4.5346;-5.1313,-1.2964,4.6062;-4.2239,.228,4.3326;-3.4367,-1.0673,5.8569;-1.8215,-.2025,7.6147;-2.094,-.9681,8.3603;-1.6586,.7387,8.171;-.5103,-.5933,6.92;-.2865,.1456,6.1286;-.6547,-1.5644,6.411;.6886,-.6862,7.8669;.8553,.2988,8.3461;1.5961,-.89,7.2677;.563,-1.7583,8.9513;.3343,-2.7295,8.4734;-.2972,-1.5318,9.6064;1.8207,-1.8905,9.8066;1.7005,-2.6663,10.5821;2.6963,-2.163,9.1905;2.0563,-.9392,10.317;-3.4292,-2.2762,6.3157;-3.8055,-2.169,7.3833;-2.9631,-.0132,6.6416;-3.0508,.9828,6.1959;-5.0025,2.7051,7.1267;-3.9505,3.0321,7.2093;-5.6178,3.5989,6.9267;-5.0831,2.0462,6.2449;-5.4672,2.0051,8.4019;-5.4911,2.7393,9.2265;-6.512,1.6666,8.271;-4.6151,.8193,8.8569;-5.0132,.4348,9.8131;-3.5797,1.1304,9.0725;-4.6358,-.3794,7.9226;-4.3405,-1.5255,8.3888;-5.4298,-.3251,7.1435;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261568997840</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">0.006692250690 0.001265023249 0.038748532048 0.008420424095</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="135">-0.121838007 -0.003682882 0.000111901 0.000149743 0.000212708 0.000403230 0.000607922 0.000900328 0.001125309 0.001600510 0.002199337 0.002878725 0.003449074 0.003462125 0.004051086 0.004702127 0.005885067 0.006369305 0.007104111 0.007454057 0.008113159 0.009936749 0.013056091 0.015385137 0.017740499 0.019199176 0.019873203 0.022239058 0.024790439 0.029547109 0.032749795 0.036095229 0.039673168 0.040859254 0.044321493 0.046266112 0.047561112 0.049900582 0.050132204 0.051342282 0.052537993 0.052741714 0.053342915 0.054123113 0.054542671 0.057462115 0.059205441 0.062018824 0.064640597 0.066172209 0.067915310 0.071705310 0.072642595 0.073905391 0.076088750 0.077579711 0.079470262 0.081325583 0.082507751 0.087829503 0.090726056 0.093201232 0.100886195 0.102347353 0.110567710 0.110809210 0.112215275 0.114314518 0.116011759 0.117479781 0.123350478 0.129503766 0.134400986 0.138199068 0.139643270 0.140988845 0.148688337 0.150971334 0.161481470 0.166357754 0.173889016 0.179421453 0.184435275 0.185037408 0.191928508 0.204201368 0.209304673 0.218055199 0.224493428 0.235475983 0.245641403 0.286880798 0.302477514 0.313587491 0.346537884 0.363790235 0.398075382 0.421895177 0.483708358 0.522348806 0.536205952 0.587777233 0.609637334 0.623402892 0.661641743 0.715192920 0.749046145 0.757962898 0.764196824 0.767148491 0.778464816 0.786390776 0.788231544 0.794173000 0.801466519 0.813692281 0.819408115 0.830481943 0.835519020 0.840184988 0.846304303 0.850071390 0.857020597 0.877515913 0.884354688 0.892805644 0.900297119 0.908443972 0.917425145 0.924881013 0.933590870 0.941530121 1.058713617 1.084450129 1.280934261</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="-5.37642827" y3="-1.88237875" z3="1.85359232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.72925388" y3="-1.77777953" z3="0.81415793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10392901" y3="-1.352444" z3="2.50393524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.40056522" y3="-2.95266729" z3="2.11432533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96455701" y3="-1.31627067" z3="2.00702425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96899551" y3="-0.23203967" z3="1.77388453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.30333689" y3="-1.78273804" z3="1.2569367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34143302" y3="-1.53012799" z3="3.38912345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30241642" y3="-1.14875954" z3="3.38130002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.27797649" y3="-2.61209529" z3="3.60890456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11022161" y3="-0.84795333" z3="4.5307029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12133848" y3="-1.28285557" z3="4.60550857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21168463" y3="0.23009905" z3="4.32610162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.427265" y3="-1.06500213" z3="5.85217643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81802503" y3="-0.20313284" z3="7.61590047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09138801" y3="-0.97197087" z3="8.35774291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65877772" y3="0.73633855" z3="8.17622584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.50388357" y3="-0.5890946" z3="6.9242316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.27946679" y3="0.15226372" z3="6.13537987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6441897" y3="-1.55930287" z3="6.41255683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69211805" y3="-0.68110772" z3="7.87491111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85455628" y3="0.30328095" z3="8.35675242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6021773" y3="-0.88126664" z3="7.27837066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56579662" y3="-1.75576849" z3="8.95666524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34148472" y3="-2.72663017" z3="8.47602425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2972643" y3="-1.53301559" z3="9.60932805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82083595" y3="-1.88619661" z3="9.81606515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70023526" y3="-2.66407894" z3="10.58947232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69940523" y3="-2.15489758" z3="9.20240238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0519269" y3="-0.9353754" z3="10.32936168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.41865034" y3="-2.27518698" z3="6.30780581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7998273" y3="-2.17008231" z3="7.37514697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.956622" y3="-0.01254849" z3="6.63982699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04406959" y3="0.98358458" z3="6.19566229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.00101529" y3="2.70146524" z3="7.12524617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94975417" y3="3.02955821" z3="7.21168974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61688697" y3="3.5948647" z3="6.92525801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07803622" y3="2.04436368" z3="6.24173115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46866332" y3="1.99822619" z3="8.39752712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49615479" y3="2.73053194" z3="9.22362669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51255161" y3="1.65845145" z3="8.26263813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61645434" y3="0.81250054" z3="8.85258463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01683594" y3="0.42555506" z3="9.80669549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58200083" y3="1.12426297" z3="9.07180674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.633213" y3="-0.38386746" z3="7.91548661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33798985" y3="-1.53076166" z3="8.37957758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42489823" y3="-0.32861251" z3="7.13397709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3764,-1.8824,1.8536;-5.7293,-1.7778,.8142;-6.1039,-1.3524,2.5039;-5.4006,-2.9527,2.1143;-3.9646,-1.3163,2.007;-3.969,-.232,1.7739;-3.3033,-1.7827,1.2569;-3.3414,-1.5301,3.3891;-2.3024,-1.1488,3.3813;-3.278,-2.6121,3.6089;-4.1102,-.848,4.5307;-5.1213,-1.2829,4.6055;-4.2117,.2301,4.3261;-3.4273,-1.065,5.8522;-1.818,-.2031,7.6159;-2.0914,-.972,8.3577;-1.6588,.7363,8.1762;-.5039,-.5891,6.9242;-.2795,.1523,6.1354;-.6442,-1.5593,6.4126;.6921,-.6811,7.8749;.8546,.3033,8.3568;1.6022,-.8813,7.2784;.5658,-1.7558,8.9567;.3415,-2.7266,8.476;-.2973,-1.533,9.6093;1.8208,-1.8862,9.8161;1.7002,-2.6641,10.5895;2.6994,-2.1549,9.2024;2.0519,-.9354,10.3294;-3.4187,-2.2752,6.3078;-3.7998,-2.1701,7.3751;-2.9566,-.0125,6.6398;-3.0441,.9836,6.1957;-5.001,2.7015,7.1252;-3.9498,3.0296,7.2117;-5.6169,3.5949,6.9253;-5.078,2.0444,6.2417;-5.4687,1.9982,8.3975;-5.4962,2.7305,9.2236;-6.5126,1.6585,8.2626;-4.6165,.8125,8.8526;-5.0168,.4256,9.8067;-3.582,1.1243,9.0718;-4.6332,-.3839,7.9155;-4.338,-1.5308,8.3796;-5.4249,-.3286,7.134;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261555211943</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">0.007262592144 0.001311590675 0.035564251267 0.008421874046</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="135">-0.121837347 -0.003778572 0.000112804 0.000151400 0.000213419 0.000403403 0.000612455 0.000900322 0.001125144 0.001600790 0.002200676 0.002878900 0.003449153 0.003522064 0.004060659 0.004703547 0.005886100 0.006388716 0.007124705 0.007497307 0.008120517 0.009937903 0.013079083 0.015391448 0.017808902 0.019199286 0.019932460 0.022241502 0.024798286 0.029548287 0.032749782 0.036101672 0.039673315 0.040858078 0.044328760 0.046279846 0.047566450 0.049897948 0.050132261 0.051356887 0.052537482 0.052741475 0.053342970 0.054218033 0.054600860 0.057504624 0.059257206 0.062043114 0.064687099 0.066196113 0.068050754 0.071703148 0.072640633 0.073905497 0.076095712 0.077584939 0.079482004 0.081325636 0.082586625 0.088169969 0.090727476 0.093202921 0.101027130 0.102356333 0.110579564 0.110833687 0.112268862 0.114875730 0.116041876 0.117779124 0.123465753 0.129834867 0.134491369 0.138343521 0.139677101 0.141193186 0.148745657 0.150977967 0.161512946 0.166358774 0.174231103 0.179429518 0.184447663 0.187363834 0.191965910 0.204333481 0.209308811 0.218360401 0.225488490 0.236206383 0.246270747 0.286883612 0.302477524 0.313579961 0.346598785 0.363788081 0.398077975 0.422109922 0.484368813 0.522392053 0.536323741 0.587925089 0.609704652 0.623403135 0.661643507 0.715176606 0.749281893 0.758052069 0.765148932 0.767854801 0.778478214 0.786649100 0.788286413 0.794173800 0.801478311 0.813698705 0.819537806 0.830657540 0.835612722 0.840250417 0.847600602 0.854832301 0.858444206 0.877515095 0.884526535 0.892848005 0.900392893 0.909316182 0.917502911 0.924880473 0.933609772 0.941576725 1.058739429 1.084450566 1.280934644</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="-5.3900967" y3="-1.86562192" z3="1.86057243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.75212443" y3="-1.76592956" z3="0.82161359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.1080874" y3="-1.34096915" z3="2.50515559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43612948" y3="-2.94070544" z3="2.12822941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.97123613" y3="-1.3192309" z3="2.00571406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97170647" y3="-0.24203244" z3="1.77120218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.32096219" y3="-1.79933625" z3="1.2513295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34618062" y3="-1.54029495" z3="3.38487477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30447508" y3="-1.17210464" z3="3.37239571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.29659643" y3="-2.62167633" z3="3.60953508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.10212054" y3="-0.84177574" z3="4.52519276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12444474" y3="-1.25947894" z3="4.60583339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1855197" y3="0.24136655" z3="4.31728514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.41794414" y3="-1.06295338" z3="5.84556444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81428453" y3="-0.20394784" z3="7.61694716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0883055" y3="-0.97585184" z3="8.35520968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6591221" y3="0.7339084" z3="8.18112237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.49690701" y3="-0.58457244" z3="6.92852771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.27169234" y3="0.15957188" z3="6.14248954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63306896" y3="-1.55373221" z3="6.41373159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69601679" y3="-0.67594009" z3="7.88313129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8542759" y3="0.30771677" z3="8.36787147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.60867095" y3="-0.87238187" z3="7.28933518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56858469" y3="-1.75340905" z3="8.9619547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34879626" y3="-2.72382487" z3="8.47829572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29751436" y3="-1.53456692" z3="9.61192122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82078719" y3="-1.88208814" z3="9.82575362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69961538" y3="-2.66208707" z3="10.59694293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70244645" y3="-2.14672285" z3="9.21474089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04707758" y3="-0.9317253" z3="10.34207186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40837833" y3="-2.27445789" z3="6.29770282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79280139" y3="-2.17308577" z3="7.36462124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95000747" y3="-0.01221957" z3="6.63787153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0373729" y3="0.98572254" z3="6.19685274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99923568" y3="2.69808583" z3="7.1235116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94871088" y3="3.02753745" z3="7.21413005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61572219" y3="3.59109769" z3="6.92360447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.0724534" y3="2.04293115" z3="6.23816206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47001368" y3="1.99113469" z3="8.39271124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50094468" y3="2.72146196" z3="9.22045546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51307451" y3="1.65044432" z3="8.25374034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6176821" y3="0.80530837" z3="8.84750858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02050283" y3="0.4154713" z3="9.79947423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58432714" y3="1.11803296" z3="9.07064544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62985083" y3="-0.3887289" z3="7.90710814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33477798" y3="-1.53678166" z3="8.36904671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41938038" y3="-0.33222067" z3="7.12366019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3901,-1.8656,1.8606;-5.7521,-1.7659,.8216;-6.1081,-1.341,2.5052;-5.4361,-2.9407,2.1282;-3.9712,-1.3192,2.0057;-3.9717,-.242,1.7712;-3.321,-1.7993,1.2513;-3.3462,-1.5403,3.3849;-2.3045,-1.1721,3.3724;-3.2966,-2.6217,3.6095;-4.1021,-.8418,4.5252;-5.1244,-1.2595,4.6058;-4.1855,.2414,4.3173;-3.4179,-1.063,5.8456;-1.8143,-.2039,7.6169;-2.0883,-.9759,8.3552;-1.6591,.7339,8.1811;-.4969,-.5846,6.9285;-.2717,.1596,6.1425;-.6331,-1.5537,6.4137;.696,-.6759,7.8831;.8543,.3077,8.3679;1.6087,-.8724,7.2893;.5686,-1.7534,8.962;.3488,-2.7238,8.4783;-.2975,-1.5346,9.6119;1.8208,-1.8821,9.8258;1.6996,-2.6621,10.5969;2.7024,-2.1467,9.2147;2.0471,-.9317,10.3421;-3.4084,-2.2745,6.2977;-3.7928,-2.1731,7.3646;-2.95,-.0122,6.6379;-3.0374,.9857,6.1969;-4.9992,2.6981,7.1235;-3.9487,3.0275,7.2141;-5.6157,3.5911,6.9236;-5.0725,2.0429,6.2382;-5.47,1.9911,8.3927;-5.5009,2.7215,9.2205;-6.5131,1.6504,8.2537;-4.6177,.8053,8.8475;-5.0205,.4155,9.7995;-3.5843,1.118,9.0706;-4.6299,-.3887,7.9071;-4.3348,-1.5368,8.369;-5.4194,-.3322,7.1237;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261531147765</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">0.009356322269 0.001414860417 0.035165467059 0.008421730470</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="135">-0.121836316 -0.004322409 0.000112615 0.000151833 0.000214854 0.000403583 0.000613288 0.000900623 0.001127611 0.001600719 0.002214947 0.002879692 0.003449560 0.003606218 0.004077890 0.004708126 0.005887762 0.006409987 0.007160921 0.007625758 0.008169047 0.009937837 0.013094750 0.015398989 0.017854801 0.019200106 0.019993910 0.022240970 0.024819167 0.029549563 0.032749898 0.036118199 0.039673370 0.040871414 0.044333832 0.046289470 0.047565611 0.049910316 0.050133119 0.051365884 0.052539182 0.052742208 0.053342137 0.054308047 0.054709374 0.057558081 0.059320878 0.062047267 0.064681307 0.066194939 0.068039485 0.071704813 0.072638042 0.073905815 0.076092791 0.077602584 0.079506060 0.081325303 0.082643421 0.088324928 0.090727804 0.093202954 0.101320664 0.102390517 0.110584603 0.110835139 0.112283898 0.115210030 0.116074397 0.118185216 0.123586507 0.130136712 0.134760181 0.138431685 0.139676471 0.141469501 0.148854372 0.150994864 0.161541208 0.166358236 0.174245272 0.179442484 0.184447149 0.190682683 0.192035050 0.204516623 0.209310765 0.218437825 0.226235869 0.237082509 0.246976302 0.286883709 0.302480359 0.313600798 0.346731440 0.363787187 0.398078640 0.422309844 0.485323244 0.522483514 0.536597087 0.588625211 0.610390902 0.623412334 0.661863217 0.715536304 0.749486926 0.758106276 0.765542107 0.768586327 0.778487574 0.787162446 0.788433098 0.794174971 0.801489365 0.813692277 0.819623110 0.830760196 0.835630278 0.840270330 0.847793048 0.856084353 0.863770720 0.877514870 0.884775152 0.892903414 0.900547323 0.910821603 0.917712242 0.924884457 0.933731268 0.941603281 1.058776841 1.084451731 1.280939385</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="-5.41212857" y3="-1.85998573" z3="1.86686877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.77114145" y3="-1.75616785" z3="0.83017841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.11943392" y3="-1.30580368" z3="2.51754212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.4619787" y3="-2.92620205" z3="2.13949468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98517789" y3="-1.329383" z3="2.00156328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96126507" y3="-0.24543919" z3="1.75634645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.34375514" y3="-1.82189016" z3="1.24891897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3532045" y3="-1.54635375" z3="3.37924351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30671423" y3="-1.18978526" z3="3.35841031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.3092358" y3="-2.62374445" z3="3.60581051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.09367315" y3="-0.83809856" z3="4.52120036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.11503152" y3="-1.24748653" z3="4.60654904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17216121" y3="0.24028766" z3="4.30960686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40922441" y3="-1.06071562" z3="5.84066861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81053826" y3="-0.20461362" z3="7.6179676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08552618" y3="-0.9797608" z3="8.35254623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65923653" y3="0.73151159" z3="8.18598626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.48977102" y3="-0.57980864" z3="6.93294653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.26358701" y3="0.16725958" z3="6.14994672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62154976" y3="-1.54779632" z3="6.41474978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.70000209" y3="-0.67077698" z3="7.89166504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85416725" y3="0.31204425" z3="8.3794115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.61529037" y3="-0.86351839" z3="7.30068504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57141141" y3="-1.75117108" z3="8.96743123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35629867" y3="-2.72106269" z3="8.48061407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29781284" y3="-1.53634795" z3="9.61457906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82056524" y3="-1.87828737" z3="9.83595882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69855223" y3="-2.6604637" z3="10.60484774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7054978" y3="-2.13888009" z3="9.22787808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04199198" y3="-0.92851351" z3="10.35547114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.39982887" y3="-2.27319987" z3="6.28976432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78697692" y3="-2.17521509" z3="7.35581226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94364311" y3="-0.01170721" z3="6.63612753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03119449" y3="0.98731387" z3="6.19773884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99725616" y3="2.69473035" z3="7.12163045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94747956" y3="3.025345" z3="7.21625197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61427418" y3="3.58743041" z3="6.92194541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06694354" y3="2.04161714" z3="6.23453015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47109683" y3="1.98419241" z3="8.38767768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50558494" y3="2.71250766" z3="9.21708106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51329941" y3="1.64245972" z3="8.24455131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61878809" y3="0.79841568" z3="8.84249417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02427694" y3="0.40574397" z3="9.79217823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58652283" y3="1.11183452" z3="9.06976721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62650443" y3="-0.39332498" z3="7.89943346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33177366" y3="-1.54190846" z3="8.35980581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41366998" y3="-0.33594394" z3="7.11347527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4121,-1.86,1.8669;-5.7711,-1.7562,.8302;-6.1194,-1.3058,2.5175;-5.462,-2.9262,2.1395;-3.9852,-1.3294,2.0016;-3.9613,-.2454,1.7563;-3.3438,-1.8219,1.2489;-3.3532,-1.5464,3.3792;-2.3067,-1.1898,3.3584;-3.3092,-2.6237,3.6058;-4.0937,-.8381,4.5212;-5.115,-1.2475,4.6065;-4.1722,.2403,4.3096;-3.4092,-1.0607,5.8407;-1.8105,-.2046,7.618;-2.0855,-.9798,8.3525;-1.6592,.7315,8.186;-.4898,-.5798,6.9329;-.2636,.1673,6.1499;-.6215,-1.5478,6.4147;.7,-.6708,7.8917;.8542,.312,8.3794;1.6153,-.8635,7.3007;.5714,-1.7512,8.9674;.3563,-2.7211,8.4806;-.2978,-1.5363,9.6146;1.8206,-1.8783,9.836;1.6986,-2.6605,10.6048;2.7055,-2.1389,9.2279;2.042,-.9285,10.3555;-3.3998,-2.2732,6.2898;-3.787,-2.1752,7.3558;-2.9436,-.0117,6.6361;-3.0312,.9873,6.1977;-4.9973,2.6947,7.1216;-3.9475,3.0253,7.2163;-5.6143,3.5874,6.9219;-5.0669,2.0416,6.2345;-5.4711,1.9842,8.3877;-5.5056,2.7125,9.2171;-6.5133,1.6425,8.2446;-4.6188,.7984,8.8425;-5.0243,.4057,9.7922;-3.5865,1.1118,9.0698;-4.6265,-.3933,7.8994;-4.3318,-1.5419,8.3598;-5.4137,-.3359,7.1135;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261512051785</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">0.007437053863 0.001408555931 0.030242418971 0.008420735727</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="135">-0.121835023 -0.004117625 0.000113122 0.000151946 0.000215841 0.000403663 0.000613181 0.000902325 0.001139017 0.001603355 0.002242077 0.002880147 0.003449261 0.003689527 0.004093336 0.004712976 0.005888738 0.006414508 0.007189556 0.007807761 0.008396238 0.009939006 0.013101274 0.015403674 0.017884488 0.019206526 0.020036188 0.022241989 0.024837808 0.029550220 0.032750341 0.036135078 0.039673361 0.040889684 0.044334061 0.046292705 0.047564794 0.049954316 0.050132652 0.051437456 0.052538848 0.052745138 0.053342718 0.054366112 0.054875446 0.057574651 0.059325146 0.062080924 0.064684473 0.066208739 0.068142420 0.071701048 0.072637031 0.073905922 0.076089808 0.077620576 0.079517970 0.081324514 0.082664908 0.088383410 0.090727702 0.093202919 0.101654735 0.102484392 0.110587149 0.110838809 0.112283721 0.115339845 0.116086781 0.118469499 0.123644273 0.130264061 0.135436669 0.138473081 0.139685525 0.141833510 0.148954588 0.151003879 0.161560695 0.166358598 0.174249383 0.179457941 0.184447941 0.191938601 0.193940900 0.204685446 0.209342058 0.218441341 0.226811834 0.237856235 0.247892461 0.286882220 0.302486265 0.313605139 0.347032008 0.363806053 0.398078559 0.422422353 0.486350979 0.522597965 0.536931861 0.589656967 0.611709802 0.623437665 0.662497053 0.716272875 0.749634091 0.758136635 0.765684737 0.769010507 0.778491317 0.787850836 0.789528839 0.794177205 0.801516670 0.813691941 0.819669448 0.830825150 0.835703325 0.840278964 0.847871514 0.856225674 0.868226751 0.877540389 0.885400257 0.892991889 0.900763679 0.912505003 0.918175509 0.924907931 0.934236476 0.941608190 1.058795718 1.084452178 1.280947950</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="-5.42483592" y3="-1.84433666" z3="1.87393125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.79310675" y3="-1.74522208" z3="0.83752196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.12217133" y3="-1.2904512" z3="2.52147865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49222112" y3="-2.9130983" z3="2.15210706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.99008122" y3="-1.33239481" z3="1.99870069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96699834" y3="-0.25824784" z3="1.75588478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.36083632" y3="-1.83410306" z3="1.24175735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35531081" y3="-1.55720994" z3="3.37330856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30481374" y3="-1.21544311" z3="3.34807589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.33492495" y3="-2.64134075" z3="3.60848262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08401263" y3="-0.83110524" z3="4.51510951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.11590435" y3="-1.22394182" z3="4.60784224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.14487439" y3="0.25162694" z3="4.2991568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39928749" y3="-1.05832475" z3="5.83440371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.80717308" y3="-0.20506294" z3="7.61931627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08283984" y3="-0.98351783" z3="8.35005177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65980397" y3="0.72927595" z3="8.1913477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.48333639" y3="-0.57481157" z3="6.93737389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.25671365" y3="0.17517777" z3="6.15737504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61090889" y3="-1.54152545" z3="6.41585402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.70354575" y3="-0.66544137" z3="7.89956408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85359586" y3="0.31648412" z3="8.39039807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.62114395" y3="-0.85425916" z3="7.31100363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57433504" y3="-1.74900278" z3="8.97203339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3638203" y3="-2.71827015" z3="8.4820272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29773963" y3="-1.53840383" z3="9.61662572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82065156" y3="-1.87472278" z3="9.84464366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69818938" y3="-2.65926616" z3="10.61100314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70845663" y3="-2.13113437" z3="9.23914996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03739424" y3="-0.92567097" z3="10.36737927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38978549" y3="-2.27194626" z3="6.28054076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78170355" y3="-2.17636844" z3="7.34634445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93727892" y3="-0.01089786" z3="6.63426619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02427139" y3="0.98867484" z3="6.19777195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99644895" y3="2.69098504" z3="7.1200713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94734097" y3="3.02246799" z3="7.21812054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61391142" y3="3.58337382" z3="6.92046981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06306444" y3="2.03957693" z3="6.23161242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47274951" y3="1.97758316" z3="8.38339502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51028206" y3="2.70422707" z3="9.21396912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51409104" y3="1.6350312" z3="8.23688331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62033679" y3="0.79179099" z3="8.83812759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02797044" y3="0.39672903" z3="9.78576801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58914745" y3="1.1058134" z3="9.06898566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62407923" y3="-0.39750801" z3="7.89204474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32942395" y3="-1.547324" z3="8.35007977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40883634" y3="-0.33912749" z3="7.10399331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4248,-1.8443,1.8739;-5.7931,-1.7452,.8375;-6.1222,-1.2905,2.5215;-5.4922,-2.9131,2.1521;-3.9901,-1.3324,1.9987;-3.967,-.2582,1.7559;-3.3608,-1.8341,1.2418;-3.3553,-1.5572,3.3733;-2.3048,-1.2154,3.3481;-3.3349,-2.6413,3.6085;-4.084,-.8311,4.5151;-5.1159,-1.2239,4.6078;-4.1449,.2516,4.2992;-3.3993,-1.0583,5.8344;-1.8072,-.2051,7.6193;-2.0828,-.9835,8.3501;-1.6598,.7293,8.1913;-.4833,-.5748,6.9374;-.2567,.1752,6.1574;-.6109,-1.5415,6.4159;.7035,-.6654,7.8996;.8536,.3165,8.3904;1.6211,-.8543,7.311;.5743,-1.749,8.972;.3638,-2.7183,8.482;-.2977,-1.5384,9.6166;1.8207,-1.8747,9.8446;1.6982,-2.6593,10.611;2.7085,-2.1311,9.2391;2.0374,-.9257,10.3674;-3.3898,-2.2719,6.2805;-3.7817,-2.1764,7.3463;-2.9373,-.0109,6.6343;-3.0243,.9887,6.1978;-4.9964,2.691,7.1201;-3.9473,3.0225,7.2181;-5.6139,3.5834,6.9205;-5.0631,2.0396,6.2316;-5.4727,1.9776,8.3834;-5.5103,2.7042,9.214;-6.5141,1.635,8.2369;-4.6203,.7918,8.8381;-5.028,.3967,9.7858;-3.5891,1.1058,9.069;-4.6241,-.3975,7.892;-4.3294,-1.5473,8.3501;-5.4088,-.3391,7.104;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261502394649</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">0.006924519739 0.001254776163 0.033966166694 0.008422177528</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="135">-0.121833542 -0.003635585 0.000112824 0.000152005 0.000216388 0.000403698 0.000613668 0.000905000 0.001150708 0.001605771 0.002270290 0.002880478 0.003451052 0.003788785 0.004112464 0.004720036 0.005888918 0.006415250 0.007201871 0.007889223 0.008985674 0.009948839 0.013099885 0.015405301 0.017904118 0.019227085 0.020051667 0.022242314 0.024838907 0.029550275 0.032750512 0.036139209 0.039673350 0.040899090 0.044335970 0.046291849 0.047569204 0.050023725 0.050134192 0.051641186 0.052538264 0.052750545 0.053345097 0.054388474 0.054993281 0.057570031 0.059329289 0.062107107 0.064684422 0.066225768 0.068406541 0.071707986 0.072634318 0.073906004 0.076096958 0.077638863 0.079518922 0.081324281 0.082661835 0.088379364 0.090728477 0.093203780 0.101883793 0.102693000 0.110588859 0.110885378 0.112294784 0.115342534 0.116085707 0.118521456 0.123649659 0.130272346 0.136688952 0.138493510 0.139766877 0.142539725 0.149106604 0.151010445 0.161588270 0.166360069 0.174347456 0.179479867 0.184449832 0.191987895 0.196712125 0.204871195 0.209456186 0.218550304 0.226850841 0.238044519 0.248257092 0.286880973 0.302492946 0.313617259 0.347563433 0.363912808 0.398079465 0.422426438 0.487018023 0.522710279 0.537274010 0.590737209 0.613357170 0.623478877 0.663053366 0.716681258 0.749722379 0.758156088 0.765732309 0.769149964 0.778491859 0.788036506 0.793572990 0.794247402 0.801593751 0.813687998 0.819757089 0.830898887 0.835925228 0.840290813 0.847938419 0.856251717 0.869709256 0.877612439 0.886018096 0.893044410 0.900835587 0.912989461 0.918478073 0.924938976 0.935098054 0.941608250 1.058837974 1.084452928 1.280952297</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="-5.4447249" y3="-1.83519591" z3="1.88029091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81357548" y3="-1.73593854" z3="0.8453618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.13202517" y3="-1.26121451" z3="2.52834986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.52618728" y3="-2.90093806" z3="2.16778415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00359442" y3="-1.34181009" z3="1.99634723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95533861" y3="-0.26130863" z3="1.73975906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.381819" y3="-1.8580514" z3="1.24274148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36552671" y3="-1.56351101" z3="3.36972403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31103905" y3="-1.23157091" z3="3.33400045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.33996808" y3="-2.63609778" z3="3.60376122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.07748873" y3="-0.82845856" z3="4.51184389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10747622" y3="-1.21190891" z3="4.60604186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.13089152" y3="0.25102038" z3="4.29320709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.390185" y3="-1.05753571" z3="5.82954353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8033759" y3="-0.20566164" z3="7.62018208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07950697" y3="-0.98693446" z3="8.34758292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66023713" y3="0.72718603" z3="8.19569082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.47611138" y3="-0.56990022" z3="6.94190167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.24855583" y3="0.18304206" z3="6.16500117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5992458" y3="-1.53543571" z3="6.41710731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.70752325" y3="-0.66017321" z3="7.90833313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85317802" y3="0.32073398" z3="8.40260304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.62791403" y3="-0.8448533" z3="7.32265113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57715416" y3="-1.7471259" z3="8.97727124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37149632" y3="-2.71564266" z3="8.48364734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2982246" y3="-1.54092845" z3="9.61894901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82032762" y3="-1.87154527" z3="9.85472556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69701372" y3="-2.65862133" z3="10.61838406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71151203" y3="-2.12355273" z3="9.25216809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03203947" y3="-0.92330853" z3="10.38110849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37885073" y3="-2.27210472" z3="6.27313114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.77416877" y3="-2.17930758" z3="7.33786434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93069155" y3="-0.01111436" z3="6.63209526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01790423" y3="0.98998775" z3="6.19816219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99450264" y3="2.6881015" z3="7.11815378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94603251" y3="3.02089159" z3="7.22047199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61251861" y3="3.58016072" z3="6.91872477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.05728377" y3="2.03870478" z3="6.22764493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47409769" y3="1.97088647" z3="8.37837786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51520406" y3="2.695507" z3="9.21080664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5146449" y3="1.62725954" z3="8.22768397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62151089" y3="0.7851148" z3="8.83283952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03179989" y3="0.38685583" z3="9.77819175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59146435" y3="1.10016732" z3="9.06788852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62054567" y3="-0.40195067" z3="7.88377066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32646954" y3="-1.55237548" z3="8.34029695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40285507" y3="-0.34220624" z3="7.09318398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4447,-1.8352,1.8803;-5.8136,-1.7359,.8454;-6.132,-1.2612,2.5283;-5.5262,-2.9009,2.1678;-4.0036,-1.3418,1.9963;-3.9553,-.2613,1.7398;-3.3818,-1.8581,1.2427;-3.3655,-1.5635,3.3697;-2.311,-1.2316,3.334;-3.34,-2.6361,3.6038;-4.0775,-.8285,4.5118;-5.1075,-1.2119,4.606;-4.1309,.251,4.2932;-3.3902,-1.0575,5.8295;-1.8034,-.2057,7.6202;-2.0795,-.9869,8.3476;-1.6602,.7272,8.1957;-.4761,-.5699,6.9419;-.2486,.183,6.165;-.5992,-1.5354,6.4171;.7075,-.6602,7.9083;.8532,.3207,8.4026;1.6279,-.8449,7.3227;.5772,-1.7471,8.9773;.3715,-2.7156,8.4836;-.2982,-1.5409,9.6189;1.8203,-1.8715,9.8547;1.697,-2.6586,10.6184;2.7115,-2.1236,9.2522;2.032,-.9233,10.3811;-3.3789,-2.2721,6.2731;-3.7742,-2.1793,7.3379;-2.9307,-.0111,6.6321;-3.0179,.99,6.1982;-4.9945,2.6881,7.1182;-3.946,3.0209,7.2205;-5.6125,3.5802,6.9187;-5.0573,2.0387,6.2276;-5.4741,1.9709,8.3784;-5.5152,2.6955,9.2108;-6.5146,1.6273,8.2277;-4.6215,.7851,8.8328;-5.0318,.3869,9.7782;-3.5915,1.1002,9.0679;-4.6205,-.402,7.8838;-4.3265,-1.5524,8.3403;-5.4029,-.3422,7.0932;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261475297136</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">0.007215234468 0.001310760624 0.029045309241 0.008420369967</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="135">-0.121832139 -0.004334478 0.000114109 0.000152168 0.000216682 0.000403872 0.000614326 0.000905406 0.001150252 0.001606405 0.002268446 0.002880436 0.003458352 0.003927132 0.004165105 0.004735432 0.005890346 0.006416684 0.007204553 0.007912447 0.009778612 0.010100299 0.013102323 0.015406406 0.017922077 0.019253768 0.020067576 0.022242007 0.024839716 0.029550241 0.032750489 0.036139194 0.039673413 0.040902914 0.044347246 0.046295933 0.047582718 0.050081871 0.050146635 0.051970860 0.052540699 0.052759832 0.053353366 0.054393531 0.055016889 0.057638053 0.059547477 0.062114654 0.064687436 0.066229181 0.068774673 0.071803671 0.072629848 0.073906756 0.076174754 0.077632266 0.079543282 0.081325438 0.082713765 0.088400038 0.090729507 0.093206148 0.101973668 0.102926618 0.110588681 0.111003344 0.112362946 0.115370582 0.116097549 0.118519060 0.123656184 0.130302825 0.138139076 0.138520508 0.140032911 0.144230576 0.149233634 0.151012513 0.161622956 0.166361563 0.174615497 0.179516775 0.184457231 0.192038111 0.198068569 0.204945285 0.209642733 0.219071118 0.226852599 0.238020967 0.248451275 0.286897636 0.302495837 0.313613823 0.348359615 0.364285733 0.398087299 0.422497372 0.487195756 0.522762281 0.537420025 0.591237197 0.614201972 0.623506985 0.663239649 0.716755224 0.749735898 0.758160260 0.765731511 0.769153053 0.778492750 0.788078773 0.794159817 0.800122803 0.802565021 0.813694341 0.819946645 0.830936727 0.836992375 0.840331533 0.848060979 0.856251087 0.869695272 0.877735785 0.886925425 0.893076093 0.900836874 0.912997565 0.918475678 0.924950313 0.935735265 0.941617259 1.058869211 1.084453128 1.280952781</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="-5.46019686" y3="-1.82671967" z3="1.88818651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.8343396" y3="-1.72602068" z3="0.85543301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.13619901" y3="-1.24454634" z3="2.53977495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.54180425" y3="-2.88487091" z3="2.17464265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01323677" y3="-1.34584923" z3="1.99248284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96594566" y3="-0.27437962" z3="1.73916026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.40529276" y3="-1.86914267" z3="1.23248328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36581965" y3="-1.57104613" z3="3.36203296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30913001" y3="-1.25304206" z3="3.32325024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36901339" y3="-2.6553188" z3="3.60735521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06577871" y3="-0.82110541" z3="4.50507724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10744638" y3="-1.18817033" z3="4.60941373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10708786" y3="0.25900829" z3="4.28341669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38036696" y3="-1.05417536" z3="5.8228898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7995959" y3="-0.20587211" z3="7.62120034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07687095" y3="-0.99035926" z3="8.34487121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66041219" y3="0.7252688" z3="8.20040403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.46907213" y3="-0.56485735" z3="6.94651197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.24045968" y3="0.19096521" z3="6.17268284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5878447" y3="-1.52908301" z3="6.41826763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.71121314" y3="-0.65489592" z3="7.91711025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8522592" y3="0.32490716" z3="8.41492288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.63427434" y3="-0.83518011" z3="7.33429888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57995745" y3="-1.74546132" z3="8.98224514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37929583" y3="-2.71311825" z3="8.48487187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29854144" y3="-1.54394465" z3="9.62108205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81997635" y3="-1.86866008" z3="9.86429745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69610148" y3="-2.65851198" z3="10.62497983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71435492" y3="-2.11592633" z3="9.26456468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02654245" y3="-0.92141369" z3="10.39451737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37062706" y3="-2.26987937" z3="6.26315552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.76854714" y3="-2.18098283" z3="7.32748101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92400228" y3="-0.0098741" z3="6.63019463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01108206" y3="0.99196021" z3="6.19849906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99306648" y3="2.68483759" z3="7.11618458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94540793" y3="3.01864662" z3="7.22228377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61158472" y3="3.57658533" z3="6.91690532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.05248283" y3="2.03736593" z3="6.2242671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47549474" y3="1.96424404" z3="8.37327986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52007222" y3="2.68690943" z3="9.20709797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51510044" y3="1.61963681" z3="8.21864262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62277815" y3="0.77855551" z3="8.82774782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03531924" y3="0.37777241" z3="9.77089695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59390323" y3="1.09437118" z3="9.06656459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61727814" y3="-0.40610116" z3="7.8759524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32301181" y3="-1.55748872" z3="8.33045178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39724588" y3="-0.34569981" z3="7.08331909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4602,-1.8267,1.8882;-5.8343,-1.726,.8554;-6.1362,-1.2445,2.5398;-5.5418,-2.8849,2.1746;-4.0132,-1.3458,1.9925;-3.9659,-.2744,1.7392;-3.4053,-1.8691,1.2325;-3.3658,-1.571,3.362;-2.3091,-1.253,3.3233;-3.369,-2.6553,3.6074;-4.0658,-.8211,4.5051;-5.1074,-1.1882,4.6094;-4.1071,.259,4.2834;-3.3804,-1.0542,5.8229;-1.7996,-.2059,7.6212;-2.0769,-.9904,8.3449;-1.6604,.7253,8.2004;-.4691,-.5649,6.9465;-.2405,.191,6.1727;-.5878,-1.5291,6.4183;.7112,-.6549,7.9171;.8523,.3249,8.4149;1.6343,-.8352,7.3343;.58,-1.7455,8.9822;.3793,-2.7131,8.4849;-.2985,-1.5439,9.6211;1.82,-1.8687,9.8643;1.6961,-2.6585,10.625;2.7144,-2.1159,9.2646;2.0265,-.9214,10.3945;-3.3706,-2.2699,6.2632;-3.7685,-2.181,7.3275;-2.924,-.0099,6.6302;-3.0111,.992,6.1985;-4.9931,2.6848,7.1162;-3.9454,3.0186,7.2223;-5.6116,3.5766,6.9169;-5.0525,2.0374,6.2243;-5.4755,1.9642,8.3733;-5.5201,2.6869,9.2071;-6.5151,1.6196,8.2186;-4.6228,.7786,8.8277;-5.0353,.3778,9.7709;-3.5939,1.0944,9.0666;-4.6173,-.4061,7.876;-4.323,-1.5575,8.3305;-5.3972,-.3457,7.0833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261428227274</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">0.009358148348 0.001603128113 0.042612745707 0.008421242324</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="135">-0.121831629 -0.005497469 0.000113665 0.000152303 0.000217706 0.000404014 0.000617622 0.000906354 0.001157556 0.001607157 0.002299982 0.002882078 0.003477616 0.004012949 0.004283420 0.004741732 0.005893599 0.006420482 0.007205102 0.007920101 0.009894699 0.010574280 0.013110969 0.015406646 0.017925479 0.019254280 0.020074281 0.022242478 0.024843719 0.029550219 0.032750476 0.036138830 0.039673421 0.040904305 0.044359495 0.046302881 0.047592230 0.050102181 0.050161983 0.052284770 0.052548192 0.052776616 0.053360090 0.054392808 0.055028725 0.057757552 0.060200339 0.062121038 0.064725609 0.066229550 0.068951213 0.071976716 0.072637219 0.073909804 0.076284554 0.077718805 0.079712928 0.081337204 0.082891939 0.088517677 0.090730295 0.093209714 0.102001145 0.103041345 0.110590191 0.111140835 0.112501402 0.115543125 0.116157980 0.118624518 0.123710090 0.130441463 0.138481871 0.138899208 0.140519264 0.147682416 0.149799696 0.151132169 0.161689815 0.166361540 0.175132922 0.179586082 0.184465799 0.192129674 0.198447618 0.204958480 0.209812721 0.219985383 0.227221626 0.238035080 0.248488212 0.286941477 0.302494931 0.313639083 0.349176278 0.364957463 0.398113493 0.422850281 0.487192797 0.522777559 0.537464931 0.591347358 0.614342268 0.623509746 0.663245337 0.716806305 0.749735948 0.758161394 0.765751120 0.769269902 0.778493987 0.788100478 0.794162275 0.801279295 0.809172420 0.813897143 0.820489712 0.830944283 0.839513666 0.840990587 0.848348872 0.856271223 0.870824282 0.877925212 0.888095187 0.893078594 0.900922338 0.913894356 0.918861090 0.924950357 0.935764848 0.941623362 1.058937817 1.084453488 1.280952203</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="-5.47516036" y3="-1.81313613" z3="1.89439274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.85468888" y3="-1.71772272" z3="0.86203768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.14189627" y3="-1.22041337" z3="2.54264072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.584417" y3="-2.87827149" z3="2.19600983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0214697" y3="-1.35404708" z3="1.99113015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95363953" y3="-0.2781548" z3="1.72610675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42062494" y3="-1.88914258" z3="1.23518871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37619689" y3="-1.58144055" z3="3.35988775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31301576" y3="-1.2759749" z3="3.31058652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.37614645" y3="-2.65348481" z3="3.60386279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.06054171" y3="-0.81595397" z3="4.50156726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09940647" y3="-1.17197313" z3="4.60649301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0841727" y3="0.26651366" z3="4.27220883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3723826" y3="-1.05180821" z3="5.81798263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79640993" y3="-0.20621367" z3="7.6221417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07402603" y3="-0.99383898" z3="8.34208819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6611606" y3="0.72310998" z3="8.2052724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.46272933" y3="-0.55962792" z3="6.95086837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.23353056" y3="0.19916357" z3="6.18022449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57715034" y3="-1.52253504" z3="6.41936989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.71441406" y3="-0.64954242" z3="7.92518088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85095395" y3="0.32906497" z3="8.42647178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.63992532" y3="-0.82537635" z3="7.34504352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58276145" y3="-1.74383413" z3="8.98643381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38696426" y3="-2.71054365" z3="8.48547545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29857507" y3="-1.54702183" z3="9.6226891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81987068" y3="-1.8660312" z3="9.87253523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69580036" y3="-2.6588129" z3="10.63012106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71714233" y3="-2.10847916" z3="9.27532206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02143664" y3="-0.91992826" z3="10.40653733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.36117293" y3="-2.26859157" z3="6.25525816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.76313491" y3="-2.1815994" z3="7.31911066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9180279" y3="-0.00908271" z3="6.62811391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00465263" y3="0.99381557" z3="6.19880916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99273161" y3="2.68098771" z3="7.11476256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9458084" y3="3.01575487" z3="7.22401138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61185136" y3="3.57236015" z3="6.91570743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.04920475" y3="2.03522006" z3="6.22151435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4771224" y3="1.95749488" z3="8.36919537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52472931" y3="2.67848936" z3="9.20412299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51576388" y3="1.61186178" z3="8.2113933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62391338" y3="0.77205465" z3="8.82340467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03827054" y3="0.36864356" z3="9.76457917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59613359" y3="1.08865509" z3="9.06548726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61447935" y3="-0.41017907" z3="7.86883986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32029686" y3="-1.56237058" z3="8.32120463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39211817" y3="-0.34871998" z3="7.07396636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4752,-1.8131,1.8944;-5.8547,-1.7177,.862;-6.1419,-1.2204,2.5426;-5.5844,-2.8783,2.196;-4.0215,-1.354,1.9911;-3.9536,-.2782,1.7261;-3.4206,-1.8891,1.2352;-3.3762,-1.5814,3.3599;-2.313,-1.276,3.3106;-3.3761,-2.6535,3.6039;-4.0605,-.816,4.5016;-5.0994,-1.172,4.6065;-4.0842,.2665,4.2722;-3.3724,-1.0518,5.818;-1.7964,-.2062,7.6221;-2.074,-.9938,8.3421;-1.6612,.7231,8.2053;-.4627,-.5596,6.9509;-.2335,.1992,6.1802;-.5772,-1.5225,6.4194;.7144,-.6495,7.9252;.851,.3291,8.4265;1.6399,-.8254,7.345;.5828,-1.7438,8.9864;.387,-2.7105,8.4855;-.2986,-1.547,9.6227;1.8199,-1.866,9.8725;1.6958,-2.6588,10.6301;2.7171,-2.1085,9.2753;2.0214,-.9199,10.4065;-3.3612,-2.2686,6.2553;-3.7631,-2.1816,7.3191;-2.918,-.0091,6.6281;-3.0047,.9938,6.1988;-4.9927,2.681,7.1148;-3.9458,3.0158,7.224;-5.6119,3.5724,6.9157;-5.0492,2.0352,6.2215;-5.4771,1.9575,8.3692;-5.5247,2.6785,9.2041;-6.5158,1.6119,8.2114;-4.6239,.7721,8.8234;-5.0383,.3686,9.7646;-3.5961,1.0887,9.0655;-4.6145,-.4102,7.8688;-4.3203,-1.5624,8.3212;-5.3921,-.3487,7.074;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261402114360</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">0.007025557361 0.001679905683 0.024819529591 0.008421791654</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="135">-0.121831442 -0.005453788 0.000114091 0.000152348 0.000221685 0.000404549 0.000618623 0.000909113 0.001176416 0.001610038 0.002379747 0.002885891 0.003517030 0.004053473 0.004316891 0.004742207 0.005896205 0.006423857 0.007204290 0.007919479 0.009904575 0.010527614 0.013120051 0.015407972 0.017925236 0.019256487 0.020077099 0.022244368 0.024850195 0.029550193 0.032750609 0.036138495 0.039673394 0.040907654 0.044360522 0.046302645 0.047597516 0.050110403 0.050165238 0.052383675 0.052552182 0.052784096 0.053357692 0.054404241 0.055201972 0.057804554 0.060841040 0.062131365 0.064799445 0.066238517 0.068960122 0.072058389 0.072656796 0.073916432 0.076319539 0.077923255 0.080071524 0.081373334 0.083139864 0.088699560 0.090730961 0.093215928 0.102015609 0.103081083 0.110595140 0.111235656 0.112627433 0.115678524 0.116281999 0.118742426 0.123802748 0.130634480 0.138487011 0.139156994 0.140883189 0.149010419 0.150803273 0.155285091 0.161852512 0.166361485 0.175392465 0.179659469 0.184474703 0.192244820 0.198405532 0.204983873 0.209834186 0.220315719 0.227728432 0.238136315 0.248539357 0.287086317 0.302496764 0.313822474 0.349440272 0.365512490 0.398145422 0.423177192 0.487200060 0.522778427 0.537464445 0.591349286 0.614417388 0.623519092 0.663552145 0.716965353 0.749755751 0.758161445 0.765809928 0.769578750 0.778496752 0.788114475 0.794162724 0.801370068 0.812828228 0.814706101 0.821180598 0.830953052 0.840076736 0.844982428 0.849286000 0.856378317 0.873512314 0.878287313 0.889882068 0.893078618 0.901083536 0.915228171 0.920656627 0.924991029 0.936155466 0.941624017 1.058976341 1.084463916 1.280961731</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="-5.49539224" y3="-1.80459769" z3="1.90479456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.87646596" y3="-1.70679702" z3="0.87444807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.15092143" y3="-1.19559384" z3="2.55434905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.6025135" y3="-2.85739709" z3="2.20524272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03265407" y3="-1.35991906" z3="1.98691991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95864962" y3="-0.2914905" z3="1.71939574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44514538" y3="-1.91108379" z3="1.22652181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37632276" y3="-1.58442773" z3="3.35201945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31622531" y3="-1.28815011" z3="3.2993621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.39449377" y3="-2.6620098" z3="3.60704098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04619031" y3="-0.81268272" z3="4.49356371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09463414" y3="-1.154491" z3="4.60757131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.07215002" y3="0.2610127" z3="4.26696908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36033535" y3="-1.05038839" z3="5.81094479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79248757" y3="-0.2064004" z3="7.62304171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07103464" y3="-0.99720021" z3="8.33915664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66175159" y3="0.721144" z3="8.21005064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.45536058" y3="-0.55429068" z3="6.95568219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.22503888" y3="0.20759199" z3="6.18838234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56526457" y3="-1.51580016" z3="6.42058971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7181805" y3="-0.64420706" z3="7.93447026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84987651" y3="0.33310189" z3="8.43972906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.64665354" y3="-0.81542259" z3="7.35751692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58523756" y3="-1.74243133" z3="8.99154465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39472107" y3="-2.7081199" z3="8.48637949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29968822" y3="-1.55056715" z3="9.62460348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81895501" y3="-1.86352233" z3="9.88281132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69415378" y3="-2.65933368" z3="10.63712984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71985087" y3="-2.10084625" z3="9.28869498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01497517" y3="-0.91856903" z3="10.42111683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.34946711" y3="-2.26779088" z3="6.24605865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.75546363" y3="-2.18420312" z3="7.30879662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9109976" y3="-0.00848844" z3="6.62561225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99749436" y3="0.99548216" z3="6.19847583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99104138" y3="2.6781872" z3="7.1123855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9448293" y3="3.01455822" z3="7.22592313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61098366" y3="3.56898367" z3="6.91333113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.043396" y3="2.03428432" z3="6.21717425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47852089" y3="1.95101809" z3="8.36384575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52982413" y3="2.67001406" z3="9.20058115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51628852" y3="1.60404497" z3="8.20192836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62490848" y3="0.76575331" z3="8.81772324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04162938" y3="0.35907013" z3="9.75666609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59825458" y3="1.08349655" z3="9.06383909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61084745" y3="-0.41401541" z3="7.85988947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.31745611" y3="-1.56712153" z3="8.31052974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38596556" y3="-0.35104709" z3="7.06254827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4954,-1.8046,1.9048;-5.8765,-1.7068,.8744;-6.1509,-1.1956,2.5543;-5.6025,-2.8574,2.2052;-4.0327,-1.3599,1.9869;-3.9586,-.2915,1.7194;-3.4451,-1.9111,1.2265;-3.3763,-1.5844,3.352;-2.3162,-1.2882,3.2994;-3.3945,-2.662,3.607;-4.0462,-.8127,4.4936;-5.0946,-1.1545,4.6076;-4.0722,.261,4.267;-3.3603,-1.0504,5.8109;-1.7925,-.2064,7.623;-2.071,-.9972,8.3392;-1.6618,.7211,8.2101;-.4554,-.5543,6.9557;-.225,.2076,6.1884;-.5653,-1.5158,6.4206;.7182,-.6442,7.9345;.8499,.3331,8.4397;1.6467,-.8154,7.3575;.5852,-1.7424,8.9915;.3947,-2.7081,8.4864;-.2997,-1.5506,9.6246;1.819,-1.8635,9.8828;1.6942,-2.6593,10.6371;2.7199,-2.1008,9.2887;2.015,-.9186,10.4211;-3.3495,-2.2678,6.2461;-3.7555,-2.1842,7.3088;-2.911,-.0085,6.6256;-2.9975,.9955,6.1985;-4.991,2.6782,7.1124;-3.9448,3.0146,7.2259;-5.611,3.569,6.9133;-5.0434,2.0343,6.2172;-5.4785,1.951,8.3638;-5.5298,2.67,9.2006;-6.5163,1.604,8.2019;-4.6249,.7658,8.8177;-5.0416,.3591,9.7567;-3.5983,1.0835,9.0638;-4.6108,-.414,7.8599;-4.3175,-1.5671,8.3105;-5.386,-.351,7.0625;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261377638775</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">0.008117442019 0.001654577680 0.036721099257 0.008420910764</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="135">-0.121830564 -0.006550838 0.000114696 0.000156170 0.000228233 0.000406743 0.000621351 0.000911218 0.001180520 0.001609896 0.002405002 0.002888259 0.003567908 0.004062876 0.004401368 0.004747545 0.005896054 0.006425226 0.007226891 0.007940454 0.009909289 0.011579737 0.013152563 0.015439690 0.017939385 0.019260223 0.020077391 0.022252909 0.024898839 0.029550371 0.032751132 0.036138267 0.039673382 0.040913948 0.044361172 0.046305362 0.047600929 0.050122436 0.050164678 0.052549703 0.052554437 0.052801771 0.053359566 0.054411788 0.055522243 0.057813591 0.061046261 0.062197240 0.064816356 0.066246370 0.069079576 0.072054631 0.072661355 0.073928792 0.076318449 0.077941550 0.080206439 0.081401040 0.083276727 0.088899715 0.090731826 0.093224323 0.102039869 0.103135624 0.110599416 0.111306343 0.112717599 0.115699395 0.116359112 0.118739593 0.123863824 0.130732131 0.138487729 0.139319405 0.141029599 0.149172869 0.150851137 0.160989530 0.164850155 0.166412314 0.175442053 0.179691272 0.184474505 0.192281664 0.198627718 0.205076283 0.209843383 0.220317941 0.228268308 0.238425347 0.248514930 0.287260930 0.302502818 0.314049721 0.349495966 0.365521387 0.398151466 0.423166236 0.487256232 0.522781928 0.537467276 0.591412671 0.614774692 0.623554128 0.664119218 0.717083580 0.749784955 0.758162405 0.765876284 0.770002109 0.778499164 0.788130537 0.794163021 0.801416898 0.813453669 0.816281719 0.821816396 0.830993892 0.840146612 0.847256943 0.853407033 0.856901792 0.875247872 0.878898072 0.890761591 0.893087853 0.901225130 0.915681189 0.922415696 0.925136139 0.938429437 0.941631400 1.059029460 1.084513569 1.281031139</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="-5.50613518" y3="-1.7981325" z3="1.90745157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.89588678" y3="-1.69973351" z3="0.87977777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.1520115" y3="-1.18796042" z3="2.5604641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.62303646" y3="-2.85166385" z3="2.21503067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04873792" y3="-1.36691704" z3="1.98733718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9620765" y3="-0.29574968" z3="1.71251858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.4676055" y3="-1.91356154" z3="1.23183485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38988875" y3="-1.59763922" z3="3.3501448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31551437" y3="-1.31942165" z3="3.28362821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.41548201" y3="-2.67002219" z3="3.60379111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04425611" y3="-0.80386638" z3="4.49367292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09348377" y3="-1.13078625" z3="4.60858165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.03542892" y3="0.28353815" z3="4.25372738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35324314" y3="-1.04702958" z3="5.80718656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78880176" y3="-0.20657071" z3="7.62398229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06777663" y3="-1.00047481" z3="8.33640777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66214571" y3="0.71921806" z3="8.21461557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.44861167" y3="-0.54892421" z3="6.95998556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.21738757" y3="0.21607607" z3="6.19603715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55427454" y3="-1.50891292" z3="6.4213327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.72158264" y3="-0.63904206" z3="7.9428316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84871666" y3="0.33688398" z3="8.45190202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.65265128" y3="-0.80568758" z3="7.36878024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58782801" y3="-1.74122045" z3="8.99567524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.40239581" y3="-2.70578519" z3="8.4865273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.300136" y3="-1.55427165" z3="9.62580507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8182662" y3="-1.86137544" z3="9.89153434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69304417" y3="-2.66025164" z3="10.64253457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72228065" y3="-2.09361044" z3="9.3002804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00895961" y3="-0.91770761" z3="10.43395946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.34012906" y3="-2.26634813" z3="6.23813742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74877359" y3="-2.18588098" z3="7.30034528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90452847" y3="-0.00751271" z3="6.62417915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99154101" y3="0.99737057" z3="6.19943782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98998419" y3="2.67515604" z3="7.11069332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9447477" y3="3.01293273" z3="7.2277067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61079737" y3="3.56538623" z3="6.91175845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.03901789" y3="2.03306404" z3="6.21425237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47978446" y3="1.94445859" z3="8.35914348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.53436261" y3="2.66149278" z3="9.19722783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51656537" y3="1.59642777" z3="8.19364225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62567301" y3="0.75940461" z3="8.81278426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04414645" y3="0.3503038" z3="9.74968295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60021441" y3="1.07812812" z3="9.06210098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60735445" y3="-0.41811676" z3="7.85256423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.31346927" y3="-1.5720361" z3="8.3010946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38019898" y3="-0.35429106" z3="7.05326214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5061,-1.7981,1.9075;-5.8959,-1.6997,.8798;-6.152,-1.188,2.5605;-5.623,-2.8517,2.215;-4.0487,-1.3669,1.9873;-3.9621,-.2957,1.7125;-3.4676,-1.9136,1.2318;-3.3899,-1.5976,3.3501;-2.3155,-1.3194,3.2836;-3.4155,-2.67,3.6038;-4.0443,-.8039,4.4937;-5.0935,-1.1308,4.6086;-4.0354,.2835,4.2537;-3.3532,-1.047,5.8072;-1.7888,-.2066,7.624;-2.0678,-1.0005,8.3364;-1.6621,.7192,8.2146;-.4486,-.5489,6.96;-.2174,.2161,6.196;-.5543,-1.5089,6.4213;.7216,-.639,7.9428;.8487,.3369,8.4519;1.6527,-.8057,7.3688;.5878,-1.7412,8.9957;.4024,-2.7058,8.4865;-.3001,-1.5543,9.6258;1.8183,-1.8614,9.8915;1.693,-2.6603,10.6425;2.7223,-2.0936,9.3003;2.009,-.9177,10.434;-3.3401,-2.2663,6.2381;-3.7488,-2.1859,7.3003;-2.9045,-.0075,6.6242;-2.9915,.9974,6.1994;-4.99,2.6752,7.1107;-3.9447,3.0129,7.2277;-5.6108,3.5654,6.9118;-5.039,2.0331,6.2143;-5.4798,1.9445,8.3591;-5.5344,2.6615,9.1972;-6.5166,1.5964,8.1936;-4.6257,.7594,8.8128;-5.0441,.3503,9.7497;-3.6002,1.0781,9.0621;-4.6074,-.4181,7.8526;-4.3135,-1.572,8.3011;-5.3802,-.3543,7.0533;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261263954668</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">0.014806459380 0.002142825148 0.039185351965 0.008421168422</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="135">-0.121829062 -0.010238157 0.000114190 0.000156442 0.000228667 0.000406539 0.000623424 0.000911151 0.001180524 0.001609967 0.002409389 0.002888348 0.003565548 0.004078815 0.004681253 0.004871942 0.005898645 0.006438631 0.007246701 0.007972015 0.009931903 0.013055635 0.014775819 0.015890953 0.018078315 0.019259315 0.020128054 0.022281821 0.025150990 0.029551941 0.032751181 0.036137919 0.039673365 0.040921188 0.044371030 0.046328206 0.047623635 0.050140720 0.050166389 0.052551165 0.052743007 0.053330026 0.053430574 0.054411623 0.055905023 0.057813503 0.061038260 0.062397453 0.064817886 0.066245294 0.069649988 0.072430103 0.072654469 0.073975582 0.076391557 0.078158812 0.080202853 0.081400863 0.083293861 0.089121444 0.090732315 0.093236470 0.102087972 0.103344456 0.110600828 0.111372727 0.112788511 0.115712047 0.116354117 0.118938300 0.123862348 0.130735509 0.138509552 0.139542762 0.141046245 0.149355452 0.150849147 0.161430063 0.166318381 0.171168181 0.179684132 0.183082861 0.184485131 0.192281664 0.198760546 0.205258547 0.210044608 0.220409301 0.228438033 0.239058892 0.248542182 0.287559908 0.302511137 0.314416284 0.351125661 0.366087181 0.398170326 0.424233007 0.488763207 0.522835983 0.537556162 0.591417538 0.614964422 0.623576360 0.664342289 0.717079650 0.749814335 0.758164158 0.765929534 0.770432373 0.778502878 0.788138664 0.794164825 0.801436105 0.813973169 0.817750916 0.822406339 0.831056614 0.840194830 0.847701467 0.856043530 0.867352537 0.875661235 0.879618390 0.890765200 0.893113844 0.901237399 0.915814136 0.922907454 0.925227517 0.941084054 0.941739095 1.059041191 1.084684634 1.281252631</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="-5.5230162" y3="-1.78597635" z3="1.91752208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.91274078" y3="-1.69466048" z3="0.88895306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.15965236" y3="-1.15840033" z3="2.56685839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.66222181" y3="-2.8422915" z3="2.23642081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04922713" y3="-1.37049728" z3="1.9816577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95701557" y3="-0.30631726" z3="1.70307109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.48196049" y3="-1.94426618" z3="1.21773755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38802252" y3="-1.59876126" z3="3.34254158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32543428" y3="-1.32726449" z3="3.27869052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.42944929" y3="-2.67316124" z3="3.6076397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.02847382" y3="-0.79805387" z3="4.48255178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.08350261" y3="-1.11257464" z3="4.60699353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.02991691" y3="0.27336239" z3="4.24937193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34298994" y3="-1.04370868" z3="5.79972356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78529544" y3="-0.20658699" z3="7.62523978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06481237" y3="-1.0037938" z3="8.33380505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66248395" y3="0.7172255" z3="8.21972802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.442181" y3="-0.54341194" z3="6.96450124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.21032522" y3="0.22472485" z3="6.20397429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54365322" y3="-1.50178697" z3="6.42221274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.72478148" y3="-0.63401715" z3="7.9509643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8475602" y3="0.34047169" z3="8.46371296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.65818815" y3="-0.79630772" z3="7.37964683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59025626" y3="-1.7401151" z3="8.99959698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.40971391" y3="-2.70349774" z3="8.48664257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30061367" y3="-1.557902" z3="9.6268777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81744406" y3="-1.85968612" z3="9.89982057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69179124" y3="-2.6615873" z3="10.64751926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72442758" y3="-2.08703791" z3="9.31136947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00299195" y3="-0.91737106" z3="10.44618631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.33283498" y3="-2.2631204" z3="6.22855793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74332332" y3="-2.186263" z3="7.29030959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89841946" y3="-0.00599641" z3="6.62242824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98490823" y3="1.00008027" z3="6.20044255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98955673" y3="2.67181545" z3="7.10929487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94520658" y3="3.01096002" z3="7.22954277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6112232" y3="3.56152138" z3="6.91065116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.03531453" y3="2.03151696" z3="6.21143845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48117496" y3="1.93798997" z3="8.35500717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.53889338" y3="2.65327002" z3="9.19423266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51695722" y3="1.5887829" z3="8.1862626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62644658" y3="0.75334412" z3="8.80847115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04640938" y3="0.34185837" z3="9.74359273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60204298" y3="1.07292657" z3="9.06065044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60401342" y3="-0.42197737" z3="7.84584151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3101175" y3="-1.57655562" z3="8.29244846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37480781" y3="-0.35756501" z3="7.04464821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.523,-1.786,1.9175;-5.9127,-1.6947,.889;-6.1597,-1.1584,2.5669;-5.6622,-2.8423,2.2364;-4.0492,-1.3705,1.9817;-3.957,-.3063,1.7031;-3.482,-1.9443,1.2177;-3.388,-1.5988,3.3425;-2.3254,-1.3273,3.2787;-3.4294,-2.6732,3.6076;-4.0285,-.7981,4.4826;-5.0835,-1.1126,4.607;-4.0299,.2734,4.2494;-3.343,-1.0437,5.7997;-1.7853,-.2066,7.6252;-2.0648,-1.0038,8.3338;-1.6625,.7172,8.2197;-.4422,-.5434,6.9645;-.2103,.2247,6.204;-.5437,-1.5018,6.4222;.7248,-.634,7.951;.8476,.3405,8.4637;1.6582,-.7963,7.3796;.5903,-1.7401,8.9996;.4097,-2.7035,8.4866;-.3006,-1.5579,9.6269;1.8174,-1.8597,9.8998;1.6918,-2.6616,10.6475;2.7244,-2.087,9.3114;2.003,-.9174,10.4462;-3.3328,-2.2631,6.2286;-3.7433,-2.1863,7.2903;-2.8984,-.006,6.6224;-2.9849,1.0001,6.2004;-4.9896,2.6718,7.1093;-3.9452,3.011,7.2295;-5.6112,3.5615,6.9107;-5.0353,2.0315,6.2114;-5.4812,1.938,8.355;-5.5389,2.6533,9.1942;-6.517,1.5888,8.1863;-4.6264,.7533,8.8085;-5.0464,.3419,9.7436;-3.602,1.0729,9.0607;-4.604,-.422,7.8458;-4.3101,-1.5766,8.2924;-5.3748,-.3576,7.0446;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261250177863</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">0.013571510204 0.002171061765 0.028954108068 0.008421629858</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="135">-0.121827861 -0.007594780 0.000114040 0.000157163 0.000237086 0.000407690 0.000624397 0.000911130 0.001180762 0.001610088 0.002416608 0.002889399 0.003590311 0.004138410 0.004693484 0.005104055 0.005907942 0.006441790 0.007245482 0.007973639 0.009937926 0.013073853 0.015118273 0.016392900 0.018326190 0.019259721 0.020251914 0.022290386 0.025289746 0.029553263 0.032751399 0.036138774 0.039673347 0.040921766 0.044376084 0.046340722 0.047657439 0.050143791 0.050172296 0.052551452 0.052746902 0.053361613 0.054385094 0.054508034 0.055944568 0.057811006 0.061040881 0.062721630 0.064874529 0.066252317 0.069965454 0.072648661 0.072758088 0.074034733 0.076624980 0.079112205 0.080769879 0.081803532 0.083290294 0.089341793 0.090732356 0.093240568 0.102127662 0.103716593 0.110602221 0.111393413 0.112801897 0.115783755 0.116389033 0.119720682 0.123893650 0.130741654 0.138534944 0.139752058 0.141048162 0.149721943 0.151091475 0.161471700 0.166316651 0.171304289 0.179693139 0.184469670 0.192032108 0.193966947 0.199414100 0.205256571 0.210175183 0.220464521 0.228557025 0.239642397 0.248698757 0.287716183 0.302517302 0.314502612 0.352600520 0.367361373 0.398215162 0.426613433 0.492750342 0.523077474 0.538128690 0.591696817 0.615175991 0.623581619 0.664382874 0.717207009 0.749814372 0.758164578 0.765931611 0.770448301 0.778502799 0.788138857 0.794166269 0.801441397 0.814197747 0.818317517 0.822752909 0.831075746 0.840211086 0.847754205 0.856229597 0.875639762 0.878872936 0.885192757 0.892867949 0.895755834 0.901238611 0.916045645 0.923195780 0.925278743 0.941585083 0.943144069 1.059051705 1.084941677 1.281493975</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="-5.54262193" y3="-1.77952781" z3="1.92635201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.93842313" y3="-1.68201945" z3="0.90136674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16883039" y3="-1.14589831" z3="2.57743149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.67442699" y3="-2.82296257" z3="2.23981867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06652208" y3="-1.381456" z3="1.98136439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95915847" y3="-0.31619354" z3="1.6953371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.50618553" y3="-1.95368051" z3="1.22451231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39803344" y3="-1.60789746" z3="3.34067282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32008559" y3="-1.35309169" z3="3.26078908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.44232484" y3="-2.6751459" z3="3.60839402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.0222263" y3="-0.79521014" z3="4.48003942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07888387" y3="-1.095507" z3="4.6059701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.00096281" y3="0.28357315" z3="4.23453552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.33394038" y3="-1.04160625" z3="5.79434097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78207691" y3="-0.20692234" z3="7.62566877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06223005" y3="-1.00749866" z3="8.33011615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66373887" y3="0.71474903" z3="8.22464932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.43524402" y3="-0.5376187" z3="6.96903271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.20230394" y3="0.23407286" z3="6.21238355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5318399" y3="-1.4942956" z3="6.42274438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.72814262" y3="-0.62861743" z3="7.95995873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84614822" y3="0.34433845" z3="8.47690305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.66441254" y3="-0.78611858" z3="7.39177842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59262717" y3="-1.73896266" z3="9.00395518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4175399" y3="-2.70111576" z3="8.48662995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30172339" y3="-1.5619591" z3="9.62796154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81626827" y3="-1.85777868" z3="9.9092275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68992308" y3="-2.66294808" z3="10.65329761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72680318" y3="-2.07983832" z3="9.32403054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99619738" y3="-0.91690218" z3="10.46010904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.32168643" y3="-2.26239878" z3="6.22000459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73652718" y3="-2.18759818" z3="7.28070111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89234316" y3="-0.0050181" z3="6.61974836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97811473" y3="1.00212119" z3="6.20013091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98858211" y3="2.66857775" z3="7.10704686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94504582" y3="3.0091599" z3="7.23096065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61117585" y3="3.55758298" z3="6.90831948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.030723" y3="2.02992509" z3="6.20774298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48243307" y3="1.93174883" z3="8.35008791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54353335" y3="2.64534433" z3="9.19056247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51723606" y3="1.5812399" z3="8.17787847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62710381" y3="0.74745181" z3="8.80334086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04924236" y3="0.33283803" z3="9.73635077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60383572" y3="1.06819714" z3="9.05938763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60040912" y3="-0.42532449" z3="7.83747561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.30682092" y3="-1.58092889" z3="8.28207886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36895088" y3="-0.35954199" z3="7.03416323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5426,-1.7795,1.9264;-5.9384,-1.682,.9014;-6.1688,-1.1459,2.5774;-5.6744,-2.823,2.2398;-4.0665,-1.3815,1.9814;-3.9592,-.3162,1.6953;-3.5062,-1.9537,1.2245;-3.398,-1.6079,3.3407;-2.3201,-1.3531,3.2608;-3.4423,-2.6751,3.6084;-4.0222,-.7952,4.48;-5.0789,-1.0955,4.606;-4.001,.2836,4.2345;-3.3339,-1.0416,5.7943;-1.7821,-.2069,7.6257;-2.0622,-1.0075,8.3301;-1.6637,.7147,8.2246;-.4352,-.5376,6.969;-.2023,.2341,6.2124;-.5318,-1.4943,6.4227;.7281,-.6286,7.96;.8461,.3443,8.4769;1.6644,-.7861,7.3918;.5926,-1.739,9.004;.4175,-2.7011,8.4866;-.3017,-1.562,9.628;1.8163,-1.8578,9.9092;1.6899,-2.6629,10.6533;2.7268,-2.0798,9.324;1.9962,-.9169,10.4601;-3.3217,-2.2624,6.22;-3.7365,-2.1876,7.2807;-2.8923,-.005,6.6197;-2.9781,1.0021,6.2001;-4.9886,2.6686,7.107;-3.945,3.0092,7.231;-5.6112,3.5576,6.9083;-5.0307,2.0299,6.2077;-5.4824,1.9317,8.3501;-5.5435,2.6453,9.1906;-6.5172,1.5812,8.1779;-4.6271,.7475,8.8033;-5.0492,.3328,9.7364;-3.6038,1.0682,9.0594;-4.6004,-.4253,7.8375;-4.3068,-1.5809,8.2821;-5.369,-.3595,7.0342;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261295182941</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">0.011341984965 0.001705563252 0.032046742060 0.008422371914</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="135">-0.121826439 -0.005611704 0.000114053 0.000162812 0.000246843 0.000410790 0.000630999 0.000911681 0.001184097 0.001615777 0.002422469 0.002889332 0.003609371 0.004225242 0.004700862 0.005383009 0.005924391 0.006441492 0.007248536 0.007977305 0.009942566 0.013073384 0.015110827 0.016371081 0.018326807 0.019265157 0.020249149 0.022290396 0.025279140 0.029553156 0.032751423 0.036138086 0.039673327 0.040921352 0.044376626 0.046344803 0.047699424 0.050143128 0.050182207 0.052553765 0.052746306 0.053369011 0.054395999 0.055004279 0.056057008 0.057817138 0.061037398 0.063013751 0.064890864 0.066257547 0.069936861 0.072643489 0.072718756 0.074034393 0.076823788 0.079379792 0.080976703 0.082724459 0.083289749 0.089429059 0.090733946 0.093240175 0.102149265 0.103971089 0.110610291 0.111393618 0.112801212 0.115822917 0.116429610 0.120550823 0.123969451 0.130745347 0.138547227 0.139899025 0.141067856 0.150078025 0.152888136 0.161505520 0.166327926 0.171409222 0.179696779 0.184476812 0.192199017 0.195359265 0.202792207 0.205262887 0.210161528 0.220444324 0.228581920 0.239735830 0.248684217 0.287769437 0.302518471 0.314529812 0.352688057 0.367536248 0.398218390 0.427423345 0.495530459 0.523355540 0.538840959 0.592495454 0.616589104 0.623678779 0.664990959 0.717398141 0.749826203 0.758169158 0.765944262 0.770631589 0.778507393 0.788141917 0.794166327 0.801442332 0.814557018 0.818311617 0.822780513 0.831084442 0.840211262 0.847754861 0.856272481 0.875893352 0.879577621 0.886267815 0.893024530 0.901192865 0.907325233 0.917051932 0.924618753 0.925965899 0.941729264 0.944106654 1.059083915 1.085052650 1.281571763</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="-5.5507361" y3="-1.77114575" z3="1.9294794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94969522" y3="-1.68055796" z3="0.90475184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16913958" y3="-1.12328061" z3="2.57856676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.70647374" y3="-2.81980707" z3="2.26474738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07871544" y3="-1.38411725" z3="1.97946417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96667363" y3="-0.32353406" z3="1.6881108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.52933156" y3="-1.96875515" z3="1.21921474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40321037" y3="-1.61558732" z3="3.33369001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33387026" y3="-1.36909638" z3="3.25311462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.46605775" y3="-2.68601392" z3="3.61019177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.01240924" y3="-0.78592451" z3="4.4742453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07434168" y3="-1.07097128" z3="4.60741725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.98049747" y3="0.28898314" z3="4.22812106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.32294028" y3="-1.03845514" z3="5.78837565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77757624" y3="-0.20665449" z3="7.62626382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05817855" y3="-1.01071368" z3="8.32647178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66370407" y3="0.7129227" z3="8.22896907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42770441" y3="-0.53142852" z3="6.97332528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.19379749" y3="0.24378149" z3="6.22060822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51971682" y3="-1.48613963" z3="6.42294643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.73186266" y3="-0.62319566" z3="7.96873454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84495211" y3="0.34801599" z3="8.49007303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.67096881" y3="-0.77579526" z3="7.40388989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59502107" y3="-1.73801246" z3="9.00789415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42558742" y3="-2.69871905" z3="8.48597751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30294157" y3="-1.56640806" z3="9.62829791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81471478" y3="-1.85623169" z3="9.91880842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68743018" y3="-2.6648006" z3="10.6590687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72891718" y3="-2.07282563" z3="9.3372104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98875478" y3="-0.91699494" z3="10.47444392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30946348" y3="-2.26051678" z3="6.21082324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72816692" y3="-2.18939263" z3="7.271083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8848053" y3="-0.00377832" z3="6.61770314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97145936" y3="1.00421659" z3="6.20028352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98719678" y3="2.66586316" z3="7.10574909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94466182" y3="3.00836854" z3="7.23380275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61096907" y3="3.55409888" z3="6.9071831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02519459" y3="2.02922077" z3="6.20465246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48377086" y3="1.92474301" z3="8.34556596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54875078" y3="2.63604237" z3="9.18800658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51749182" y3="1.57261532" z3="8.16924512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62759842" y3="0.74075357" z3="8.79814578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05154346" y3="0.32296446" z3="9.72886921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60569608" y3="1.06282152" z3="9.05781928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59617534" y3="-0.42933367" z3="7.82914715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.30277669" y3="-1.58580399" z3="8.2713913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36226079" y3="-0.36208276" z3="7.02340733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5507,-1.7711,1.9295;-5.9497,-1.6806,.9048;-6.1691,-1.1233,2.5786;-5.7065,-2.8198,2.2647;-4.0787,-1.3841,1.9795;-3.9667,-.3235,1.6881;-3.5293,-1.9688,1.2192;-3.4032,-1.6156,3.3337;-2.3339,-1.3691,3.2531;-3.4661,-2.686,3.6102;-4.0124,-.7859,4.4742;-5.0743,-1.071,4.6074;-3.9805,.289,4.2281;-3.3229,-1.0385,5.7884;-1.7776,-.2067,7.6263;-2.0582,-1.0107,8.3265;-1.6637,.7129,8.229;-.4277,-.5314,6.9733;-.1938,.2438,6.2206;-.5197,-1.4861,6.4229;.7319,-.6232,7.9687;.845,.348,8.4901;1.671,-.7758,7.4039;.595,-1.738,9.0079;.4256,-2.6987,8.486;-.3029,-1.5664,9.6283;1.8147,-1.8562,9.9188;1.6874,-2.6648,10.6591;2.7289,-2.0728,9.3372;1.9888,-.917,10.4744;-3.3095,-2.2605,6.2108;-3.7282,-2.1894,7.2711;-2.8848,-.0038,6.6177;-2.9715,1.0042,6.2003;-4.9872,2.6659,7.1057;-3.9447,3.0084,7.2338;-5.611,3.5541,6.9072;-5.0252,2.0292,6.2047;-5.4838,1.9247,8.3456;-5.5488,2.636,9.188;-6.5175,1.5726,8.1692;-4.6276,.7408,8.7981;-5.0515,.323,9.7289;-3.6057,1.0628,9.0578;-4.5962,-.4293,7.8291;-4.3028,-1.5858,8.2714;-5.3623,-.3621,7.0234;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261265755187</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">0.010406178398 0.001658999863 0.028016743021 0.008421808713</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="135">-0.121824512 -0.005455520 0.000113838 0.000169386 0.000246446 0.000410834 0.000641123 0.000912040 0.001198182 0.001624447 0.002498813 0.002891319 0.003612696 0.004274052 0.004760275 0.005650048 0.005974354 0.006443295 0.007271384 0.008001903 0.010000637 0.013072889 0.015140233 0.016419390 0.018369698 0.019264785 0.020291051 0.022291852 0.025302738 0.029553433 0.032751522 0.036141110 0.039673292 0.040922643 0.044377068 0.046351915 0.047780836 0.050142985 0.050200359 0.052556707 0.052749150 0.053372370 0.054395160 0.055079824 0.056557316 0.057884805 0.061035943 0.063285288 0.064891221 0.066259225 0.070020954 0.072640909 0.072956588 0.074036398 0.077084792 0.079483988 0.081022492 0.083276703 0.083350796 0.089425212 0.090734566 0.093244264 0.102173777 0.104181468 0.110629318 0.111393635 0.112808269 0.115836998 0.116439623 0.121019096 0.123997345 0.130745221 0.138552561 0.139967491 0.141077537 0.150170966 0.156480519 0.161593245 0.166369161 0.172018112 0.179703328 0.184494017 0.192278897 0.195330711 0.204592028 0.205328566 0.210302550 0.220646210 0.228830354 0.239732591 0.248655041 0.287770940 0.302521511 0.314544119 0.352714819 0.367599469 0.398222287 0.427420526 0.496478657 0.523525944 0.539416218 0.593370375 0.618663260 0.623901959 0.665659010 0.717420678 0.749867513 0.758184085 0.765993996 0.771405845 0.778528637 0.788144860 0.794166769 0.801447209 0.815041521 0.818418758 0.823391639 0.831093148 0.840213663 0.847754779 0.856280370 0.876139502 0.879878207 0.886378687 0.893030415 0.901209159 0.910382800 0.917995530 0.925024130 0.932415025 0.942168364 0.945994597 1.059174507 1.085065340 1.281577118</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="-5.57356707" y3="-1.76006777" z3="1.94403438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97771197" y3="-1.67233369" z3="0.9203137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.17895925" y3="-1.10790722" z3="2.59354811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.72716748" y3="-2.79888669" z3="2.27268228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08350985" y3="-1.39328692" z3="1.97619245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95802946" y3="-0.33486772" z3="1.67680653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.54619567" y3="-1.99341773" z3="1.21583733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40945238" y3="-1.6205808" z3="3.33124294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32571134" y3="-1.39320388" z3="3.23672317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.47690907" y3="-2.68442327" z3="3.6108315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.00164664" y3="-0.78103109" z3="4.46788316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.06704585" y3="-1.05118835" z3="4.60577593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.95803821" y3="0.29271524" z3="4.21746633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.31399476" y3="-1.03508856" z3="5.78218704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77426309" y3="-0.20616865" z3="7.62688166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0551096" y3="-1.01331154" z3="8.32328761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66459777" y3="0.71149346" z3="8.23323727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42141896" y3="-0.52524082" z3="6.97754516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.18684939" y3="0.2533407" z3="6.22861943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50916288" y3="-1.47806387" z3="6.42334124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.73457773" y3="-0.61800787" z3="7.97669757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84323769" y3="0.35148919" z3="8.50185989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.67597072" y3="-0.76621486" z3="7.41484521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59664487" y3="-1.73698983" z3="9.01113495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4321743" y3="-2.696171" z3="8.48524491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30413821" y3="-1.57014997" z3="9.62824857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81257685" y3="-1.85521451" z3="9.9265509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68469165" y3="-2.66690385" z3="10.66318426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72956018" y3="-2.06696327" z3="9.34812347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9813722" y3="-0.91763948" z3="10.48615109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3023463" y3="-2.25749471" z3="6.20226711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72216364" y3="-2.1897317" z3="7.2612868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87858903" y3="-0.00213305" z3="6.61522453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96493285" y3="1.00678729" z3="6.20012531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98799761" y3="2.66230145" z3="7.10456059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.946561" y3="3.00610303" z3="7.23548181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61270945" y3="3.54991556" z3="6.90615178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02293613" y3="2.02730336" z3="6.20264033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4858048" y3="1.91829332" z3="8.34162076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55347661" y3="2.62778713" z3="9.1847995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51842522" y3="1.5652264" z3="8.16259407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62867341" y3="0.73479916" z3="8.79365657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05340436" y3="0.31468069" z3="9.72259948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60793582" y3="1.05773511" z3="9.05565018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59322832" y3="-0.43281863" z3="7.82260683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29860074" y3="-1.5899327" z3="8.26243391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35702605" y3="-0.36519981" z3="7.01517423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5736,-1.7601,1.944;-5.9777,-1.6723,.9203;-6.179,-1.1079,2.5935;-5.7272,-2.7989,2.2727;-4.0835,-1.3933,1.9762;-3.958,-.3349,1.6768;-3.5462,-1.9934,1.2158;-3.4095,-1.6206,3.3312;-2.3257,-1.3932,3.2367;-3.4769,-2.6844,3.6108;-4.0016,-.781,4.4679;-5.067,-1.0512,4.6058;-3.958,.2927,4.2175;-3.314,-1.0351,5.7822;-1.7743,-.2062,7.6269;-2.0551,-1.0133,8.3233;-1.6646,.7115,8.2332;-.4214,-.5252,6.9775;-.1868,.2533,6.2286;-.5092,-1.4781,6.4233;.7346,-.618,7.9767;.8432,.3515,8.5019;1.676,-.7662,7.4148;.5966,-1.737,9.0111;.4322,-2.6962,8.4852;-.3041,-1.5701,9.6282;1.8126,-1.8552,9.9266;1.6847,-2.6669,10.6632;2.7296,-2.067,9.3481;1.9814,-.9176,10.4862;-3.3023,-2.2575,6.2023;-3.7222,-2.1897,7.2613;-2.8786,-.0021,6.6152;-2.9649,1.0068,6.2001;-4.988,2.6623,7.1046;-3.9466,3.0061,7.2355;-5.6127,3.5499,6.9062;-5.0229,2.0273,6.2026;-5.4858,1.9183,8.3416;-5.5535,2.6278,9.1848;-6.5184,1.5652,8.1626;-4.6287,.7348,8.7937;-5.0534,.3147,9.7226;-3.6079,1.0577,9.0557;-4.5932,-.4328,7.8226;-4.2986,-1.5899,8.2624;-5.357,-.3652,7.0152;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261230546074</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">0.010867963235 0.001634496336 0.027735893715 0.008420476708</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="135">-0.121827604 -0.005344511 0.000113198 0.000171247 0.000261664 0.000411028 0.000640041 0.000912020 0.001222199 0.001629773 0.002628682 0.002902435 0.003624419 0.004269612 0.004806004 0.005709968 0.005990455 0.006443487 0.007277724 0.008004636 0.010052203 0.013073544 0.015147566 0.016414184 0.018501512 0.019284339 0.020543130 0.022301463 0.025297137 0.029554094 0.032751870 0.036151537 0.039673501 0.040928029 0.044386190 0.046386041 0.047926496 0.050146760 0.050220964 0.052555708 0.052750410 0.053370708 0.054394727 0.055074792 0.056859962 0.058103580 0.061112993 0.063364383 0.064889453 0.066259672 0.070222635 0.072635792 0.073580177 0.074066210 0.077654235 0.079656433 0.081043360 0.083284881 0.083833987 0.089536355 0.090734661 0.093267734 0.102209709 0.104562747 0.110660768 0.111394795 0.112830556 0.115851040 0.116442600 0.121229310 0.123994367 0.130816938 0.138553282 0.139976708 0.141084417 0.150207462 0.160096564 0.162317896 0.166471628 0.173290555 0.179722033 0.184539446 0.192500054 0.195315967 0.204759054 0.205329691 0.210437851 0.220848183 0.229208784 0.239697822 0.248648558 0.287786975 0.302529818 0.314866476 0.352809022 0.368229457 0.398233241 0.427556945 0.496717692 0.523593267 0.539713322 0.593894960 0.620140843 0.624182094 0.666147579 0.717460300 0.749873496 0.758192108 0.766019036 0.771909566 0.778546703 0.788146375 0.794168613 0.801460324 0.816613140 0.818443848 0.825538146 0.831229470 0.840214960 0.847757961 0.856285244 0.876218456 0.879923563 0.886820395 0.893030845 0.901213317 0.910480783 0.918116515 0.925049046 0.937539185 0.943112142 0.951020030 1.059389853 1.085066235 1.281576608</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="-5.58451447" y3="-1.75449235" z3="1.94850449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99681203" y3="-1.66052466" z3="0.92999559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18080669" y3="-1.08661791" z3="2.5991918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.75490338" y3="-2.79380372" z3="2.29009498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10141374" y3="-1.40110606" z3="1.97657143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96918663" y3="-0.34567874" z3="1.67408851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57315563" y3="-1.99716629" z3="1.21910882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41142261" y3="-1.62963593" z3="3.32552077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34204374" y3="-1.40403194" z3="3.23057356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.49019315" y3="-2.6931613" z3="3.61462275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.99112779" y3="-0.77828526" z3="4.46167521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.05402704" y3="-1.03783806" z3="4.60186811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.93460334" y3="0.29385171" z3="4.20207404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.30376199" y3="-1.03287277" z3="5.77548183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77024842" y3="-0.20568803" z3="7.6263636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05175694" y3="-1.01626211" z3="8.31867597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66525153" y3="0.70986152" z3="8.23716094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.41340328" y3="-0.5184352" z3="6.98150205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.17690042" y3="0.26406059" z3="6.23700859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49597019" y3="-1.46923236" z3="6.42259415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.73840264" y3="-0.61233432" z3="7.98601435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84203725" y3="0.35523257" z3="8.51625883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.68325769" y3="-0.75547852" z3="7.4280285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5983839" y3="-1.73625149" z3="9.01494793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44002901" y3="-2.69388543" z3="8.48365806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30682357" y3="-1.57515151" z3="9.62789934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.80985209" y3="-1.85415639" z3="9.93691822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68029687" y3="-2.66962406" z3="10.66927548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73140794" y3="-2.06008809" z3="9.36268841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97229246" y3="-0.91833802" z3="10.50208966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28895772" y3="-2.25660038" z3="6.19296302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71356287" y3="-2.1909286" z3="7.25108694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87219529" y3="-0.00065184" z3="6.61209457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95831768" y3="1.0094828" z3="6.19939505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98657018" y3="2.65943155" z3="7.10226843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94593978" y3="3.00494087" z3="7.23702338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61239097" y3="3.5462804" z3="6.90400547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.01769384" y3="2.02624448" z3="6.19852537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48653624" y3="1.91193219" z3="8.33655068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55766591" y3="2.61949664" z3="9.18143819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51827323" y3="1.55747694" z3="8.15386854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62872307" y3="0.72879262" z3="8.78807307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05604264" y3="0.30478353" z3="9.71465591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60911531" y3="1.05318354" z3="9.05454933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58837608" y3="-0.43627058" z3="7.81318865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29472002" y3="-1.59414181" z3="8.2516032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35003646" y3="-0.36698093" z3="7.00360608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5845,-1.7545,1.9485;-5.9968,-1.6605,.93;-6.1808,-1.0866,2.5992;-5.7549,-2.7938,2.2901;-4.1014,-1.4011,1.9766;-3.9692,-.3457,1.6741;-3.5732,-1.9972,1.2191;-3.4114,-1.6296,3.3255;-2.342,-1.404,3.2306;-3.4902,-2.6932,3.6146;-3.9911,-.7783,4.4617;-5.054,-1.0378,4.6019;-3.9346,.2939,4.2021;-3.3038,-1.0329,5.7755;-1.7702,-.2057,7.6264;-2.0518,-1.0163,8.3187;-1.6653,.7099,8.2372;-.4134,-.5184,6.9815;-.1769,.2641,6.237;-.496,-1.4692,6.4226;.7384,-.6123,7.986;.842,.3552,8.5163;1.6833,-.7555,7.428;.5984,-1.7363,9.0149;.44,-2.6939,8.4837;-.3068,-1.5752,9.6279;1.8099,-1.8542,9.9369;1.6803,-2.6696,10.6693;2.7314,-2.0601,9.3627;1.9723,-.9183,10.5021;-3.289,-2.2566,6.193;-3.7136,-2.1909,7.2511;-2.8722,-.0007,6.6121;-2.9583,1.0095,6.1994;-4.9866,2.6594,7.1023;-3.9459,3.0049,7.237;-5.6124,3.5463,6.904;-5.0177,2.0262,6.1985;-5.4865,1.9119,8.3366;-5.5577,2.6195,9.1814;-6.5183,1.5575,8.1539;-4.6287,.7288,8.7881;-5.056,.3048,9.7147;-3.6091,1.0532,9.0545;-4.5884,-.4363,7.8132;-4.2947,-1.5941,8.2516;-5.35,-.367,7.0036;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261179127332</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">0.010789299186 0.001781542996 0.031879523582 0.008421319688</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="135">-0.121826590 -0.007572299 0.000112875 0.000171361 0.000291443 0.000412041 0.000643585 0.000913491 0.001235104 0.001629868 0.002725534 0.002927962 0.003678939 0.004310688 0.004839013 0.005705071 0.005996350 0.006443565 0.007278405 0.008014308 0.010053452 0.013073512 0.015169131 0.016860041 0.018566581 0.019393258 0.020970194 0.022464007 0.025523207 0.029554209 0.032751770 0.036167741 0.039673740 0.040948578 0.044417627 0.046454934 0.048009588 0.050162092 0.050232218 0.052563008 0.052749438 0.053405398 0.054394036 0.055072289 0.056839184 0.058240029 0.062075300 0.063415748 0.064887417 0.066260664 0.070372064 0.072631680 0.073917674 0.074328628 0.078331066 0.080051857 0.081132035 0.083287195 0.085113014 0.090152069 0.090737835 0.093354367 0.102250120 0.105733354 0.110710162 0.111404348 0.112910964 0.115883418 0.116471651 0.121449632 0.124022678 0.131255297 0.138670774 0.140020395 0.141479069 0.150233208 0.160712400 0.163876256 0.166608738 0.174387280 0.179759646 0.184599826 0.192848312 0.195301369 0.204816769 0.205683158 0.210455206 0.220921410 0.229673868 0.239669204 0.248622961 0.287825995 0.302555044 0.315619369 0.352819593 0.368998668 0.398235570 0.427792016 0.496764329 0.523610090 0.539877598 0.594172618 0.621020823 0.624471547 0.666485516 0.718321078 0.749925498 0.758193300 0.766018787 0.771898181 0.778548617 0.788146802 0.794170253 0.801465981 0.818314141 0.819003920 0.829478815 0.833254019 0.840214294 0.847774178 0.856364504 0.876230534 0.879922964 0.887026006 0.893038019 0.901219419 0.910770550 0.918113930 0.925055652 0.938940522 0.945010401 0.956686108 1.059662239 1.085084681 1.281575746</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="-5.59778381" y3="-1.74512405" z3="1.95875294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.00982979" y3="-1.65910298" z3="0.93864864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18382901" y3="-1.07242759" z3="2.60802762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.77181268" y3="-2.77938405" z3="2.30725404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11008009" y3="-1.40215682" z3="1.97460479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96909182" y3="-0.34975404" z3="1.6629092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59404473" y3="-2.02439685" z3="1.21077923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42281523" y3="-1.63532877" z3="3.32133536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33026812" y3="-1.43545746" z3="3.2100576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.51146146" y3="-2.6964124" z3="3.61131144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.98015888" y3="-0.76957962" z3="4.45768402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.06075212" y3="-1.00595854" z3="4.6085269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.91355964" y3="0.29928861" z3="4.2015807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.29157206" y3="-1.03062766" z3="5.77146611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76610812" y3="-0.20439477" z3="7.62772115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04753034" y3="-1.01802064" z3="8.3162625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66538701" y3="0.70938293" z3="8.24117918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40730925" y3="-0.51175345" z3="6.98555181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.17088274" y3="0.27393733" z3="6.24479378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48616704" y3="-1.46042653" z3="6.42306079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.74103452" y3="-0.60712183" z3="7.99319982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84031094" y3="0.35847592" z3="8.52739523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.68783168" y3="-0.74586711" z3="7.43813023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5998656" y3="-1.73539148" z3="9.01711178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44663081" y3="-2.69122772" z3="8.48169655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30822784" y3="-1.57923891" z3="9.6263981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.80719469" y3="-1.85350985" z3="9.94406644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67690792" y3="-2.6722248" z3="10.67247499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73150854" y3="-2.05445162" z3="9.37338121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96419652" y3="-0.91967214" z3="10.51340965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27818372" y3="-2.25473527" z3="6.18656617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.70622784" y3="-2.19199378" z3="7.24387658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86493225" y3="0.00050685" z3="6.61076449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95268702" y3="1.01058951" z3="6.19907623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.9868276" y3="2.65647582" z3="7.10106807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94730798" y3="3.00397746" z3="7.2389927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61408956" y3="3.54237424" z3="6.90297977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.01434625" y3="2.02501557" z3="6.19603025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.488478" y3="1.90537035" z3="8.3326403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56288128" y3="2.61094469" z3="9.17898843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51911749" y3="1.54936289" z3="8.14689079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62954276" y3="0.72274218" z3="8.78360554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05788123" y3="0.29644873" z3="9.70820398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61133969" y3="1.04828838" z3="9.05282715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58514546" y3="-0.43988049" z3="7.80670945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29110196" y3="-1.59846789" z3="8.24283471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3442034" y3="-0.36975513" z3="6.99452543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5978,-1.7451,1.9588;-6.0098,-1.6591,.9386;-6.1838,-1.0724,2.608;-5.7718,-2.7794,2.3073;-4.1101,-1.4022,1.9746;-3.9691,-.3498,1.6629;-3.594,-2.0244,1.2108;-3.4228,-1.6353,3.3213;-2.3303,-1.4355,3.2101;-3.5115,-2.6964,3.6113;-3.9802,-.7696,4.4577;-5.0608,-1.006,4.6085;-3.9136,.2993,4.2016;-3.2916,-1.0306,5.7715;-1.7661,-.2044,7.6277;-2.0475,-1.018,8.3163;-1.6654,.7094,8.2412;-.4073,-.5118,6.9856;-.1709,.2739,6.2448;-.4862,-1.4604,6.4231;.741,-.6071,7.9932;.8403,.3585,8.5274;1.6878,-.7459,7.4381;.5999,-1.7354,9.0171;.4466,-2.6912,8.4817;-.3082,-1.5792,9.6264;1.8072,-1.8535,9.9441;1.6769,-2.6722,10.6725;2.7315,-2.0545,9.3734;1.9642,-.9197,10.5134;-3.2782,-2.2547,6.1866;-3.7062,-2.192,7.2439;-2.8649,.0005,6.6108;-2.9527,1.0106,6.1991;-4.9868,2.6565,7.1011;-3.9473,3.004,7.239;-5.6141,3.5424,6.903;-5.0143,2.025,6.196;-5.4885,1.9054,8.3326;-5.5629,2.6109,9.179;-6.5191,1.5494,8.1469;-4.6295,.7227,8.7836;-5.0579,.2964,9.7082;-3.6113,1.0483,9.0528;-4.5851,-.4399,7.8067;-4.2911,-1.5985,8.2428;-5.3442,-.3698,6.9945;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261061958495</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">0.013751633535 0.002382103549 0.025496262327 0.008421543987</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="135">-0.121825351 -0.010237830 0.000112760 0.000171349 0.000289781 0.000412009 0.000643625 0.000913320 0.001236728 0.001629968 0.002723011 0.002927118 0.003678092 0.004311642 0.004838789 0.005722364 0.006022803 0.006446811 0.007305695 0.008032724 0.010064099 0.013073265 0.015241283 0.017532252 0.018560992 0.019489627 0.021058290 0.022636042 0.026086843 0.029554173 0.032753057 0.036184177 0.039673863 0.040992241 0.044458584 0.046522469 0.048001756 0.050182885 0.050238001 0.052575907 0.052751154 0.053501139 0.054393224 0.055071314 0.057079465 0.058227373 0.062569346 0.064527571 0.064905135 0.066263800 0.070484814 0.072642959 0.073943796 0.074668454 0.078604550 0.080354611 0.081252603 0.083286085 0.087376174 0.090722914 0.091969291 0.093803763 0.102276194 0.108083803 0.110810715 0.111484240 0.113272275 0.115957830 0.116725845 0.121967073 0.124057683 0.132439736 0.138975953 0.140254519 0.145928463 0.150290524 0.160684336 0.164409231 0.166658115 0.174841552 0.179819287 0.184654308 0.193090501 0.195285614 0.204944107 0.206665698 0.210457731 0.220892109 0.229738604 0.239676001 0.248640370 0.287886229 0.302570470 0.316853450 0.352817904 0.369487662 0.398235555 0.427941914 0.496764159 0.523609467 0.539899310 0.594251100 0.621391403 0.624743194 0.666949760 0.720440965 0.750374207 0.758265183 0.766107722 0.773188044 0.778575551 0.788147212 0.794170111 0.801468875 0.818327484 0.820532956 0.830348578 0.840209914 0.843908052 0.847912180 0.856839586 0.876252738 0.879925460 0.887271989 0.893039977 0.901226783 0.911988467 0.918149898 0.925073347 0.939095771 0.950577628 0.962527319 1.060302272 1.085112909 1.281596536</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="-5.6164601" y3="-1.73621901" z3="1.97024689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.03418095" y3="-1.65332161" z3="0.95232359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19183692" y3="-1.05436173" z3="2.61789624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.79730894" y3="-2.76517332" z3="2.32314735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11681028" y3="-1.41545385" z3="1.97062787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9637226" y3="-0.36484001" z3="1.65254919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.61056493" y3="-2.03559504" z3="1.21445196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42343488" y3="-1.64170365" z3="3.31733038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35047442" y3="-1.4426859" z3="3.20716215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.52571341" y3="-2.70159422" z3="3.6203151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97390616" y3="-0.76379154" z3="4.45124849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.0361375" y3="-0.9965379" z3="4.59795142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.88845306" y3="0.30810907" z3="4.1843109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.28486682" y3="-1.02606246" z3="5.76395337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76270683" y3="-0.20336786" z3="7.62787566">
                           <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="-1.66592966" y3="0.70872318" z3="8.24490976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40066267" y3="-0.50513716" z3="6.98967803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.16311299" y3="0.28417847" z3="6.25298904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47541726" y3="-1.45178326" z3="6.42322158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.74413561" y3="-0.60202764" z3="8.0013223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8392727" y3="0.36160254" z3="8.5397958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.69342272" y3="-0.73649635" z3="7.44934387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60124685" y3="-1.7347903" z3="9.01994925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45312914" y3="-2.68885573" z3="8.47998752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31008833" y3="-1.58344821" z3="9.62548301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.80430479" y3="-1.8535618" z3="9.95205942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67274749" y3="-2.67560539" z3="10.67648196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73186346" y3="-2.04968165" z3="9.38503643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9558735" y3="-0.92158842" z3="10.52583767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26844371" y3="-2.25175176" z3="6.17609418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.69822606" y3="-2.19307277" z3="7.23272525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85910367" y3="0.0026187" z3="6.60778388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94603658" y3="1.01460203" z3="6.19950142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98667506" y3="2.65335612" z3="7.09972973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94825104" y3="3.00271484" z3="7.24117279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61512961" y3="3.53845428" z3="6.90188304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.01055852" y3="2.02374953" z3="6.19339617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49011097" y3="1.89855542" z3="8.32830049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56785617" y3="2.60215651" z3="9.17579374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51962861" y3="1.54113079" z3="8.13908414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63017719" y3="0.71653059" z3="8.77881798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05954404" y3="0.28765932" z3="9.70165842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6131203" y3="1.0430842" z3="9.05051697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58122423" y3="-0.44362294" z3="7.79936721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28556432" y3="-1.60311432" z3="8.23290251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33811983" y3="-0.37312353" z3="6.98579947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6165,-1.7362,1.9702;-6.0342,-1.6533,.9523;-6.1918,-1.0544,2.6179;-5.7973,-2.7652,2.3231;-4.1168,-1.4155,1.9706;-3.9637,-.3648,1.6525;-3.6106,-2.0356,1.2145;-3.4234,-1.6417,3.3173;-2.3505,-1.4427,3.2072;-3.5257,-2.7016,3.6203;-3.9739,-.7638,4.4512;-5.0361,-.9965,4.598;-3.8885,.3081,4.1843;-3.2849,-1.0261,5.764;-1.7627,-.2034,7.6279;-2.0439,-1.0195,8.3133;-1.6659,.7087,8.2449;-.4007,-.5051,6.9897;-.1631,.2842,6.253;-.4754,-1.4518,6.4232;.7441,-.602,8.0013;.8393,.3616,8.5398;1.6934,-.7365,7.4493;.6012,-1.7348,9.0199;.4531,-2.6889,8.48;-.3101,-1.5834,9.6255;1.8043,-1.8536,9.9521;1.6727,-2.6756,10.6765;2.7319,-2.0497,9.385;1.9559,-.9216,10.5258;-3.2684,-2.2518,6.1761;-3.6982,-2.1931,7.2327;-2.8591,.0026,6.6078;-2.946,1.0146,6.1995;-4.9867,2.6534,7.0997;-3.9483,3.0027,7.2412;-5.6151,3.5385,6.9019;-5.0106,2.0237,6.1934;-5.4901,1.8986,8.3283;-5.5679,2.6022,9.1758;-6.5196,1.5411,8.1391;-4.6302,.7165,8.7788;-5.0595,.2877,9.7017;-3.6131,1.0431,9.0505;-4.5812,-.4436,7.7994;-4.2856,-1.6031,8.2329;-5.3381,-.3731,6.9858;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261034621871</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">0.017834654503 0.002475161480 0.025958968932 0.008421257611</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="135">-0.121826815 -0.010138046 0.000113116 0.000173075 0.000312674 0.000413009 0.000644259 0.000914017 0.001245486 0.001630198 0.002759211 0.002947382 0.003720179 0.004359477 0.004871000 0.005722396 0.006024858 0.006478707 0.007312325 0.008031299 0.010063818 0.013072364 0.015257523 0.017602790 0.018625949 0.019483467 0.021092935 0.022622552 0.026105895 0.029554345 0.032753583 0.036186797 0.039673812 0.041020231 0.044464495 0.046530815 0.048067888 0.050187395 0.050239744 0.052576940 0.052751479 0.053544065 0.054392522 0.055076146 0.057740806 0.058636651 0.062598356 0.064721790 0.065375998 0.066262736 0.070512776 0.072659190 0.073942351 0.074746071 0.078597446 0.080333451 0.081260503 0.083287061 0.088586296 0.090723150 0.092773530 0.095022571 0.102284598 0.108952586 0.110851040 0.111598988 0.113674233 0.115986694 0.117117968 0.122436751 0.124063482 0.132997680 0.139041820 0.140360495 0.150205323 0.156806493 0.162368100 0.164340791 0.166673651 0.174960242 0.179892744 0.184693500 0.193106921 0.195830047 0.204929394 0.206613610 0.210628759 0.220910083 0.229754989 0.239643123 0.249308742 0.287884052 0.302569276 0.317160360 0.352816603 0.369693713 0.398238389 0.428131930 0.496915214 0.523641192 0.539915476 0.594263779 0.621536985 0.625041984 0.667603581 0.722981953 0.751196691 0.758446847 0.766273767 0.777730374 0.779451973 0.788148198 0.794169967 0.801468464 0.818334812 0.820855673 0.830395999 0.840212073 0.847478978 0.849754741 0.857797506 0.876323639 0.879936667 0.889198199 0.893040958 0.901284382 0.913224384 0.918197389 0.925097694 0.939097337 0.955653653 0.975594475 1.061428116 1.085148997 1.281758751</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="-5.625345" y3="-1.73039486" z3="1.97665721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.05587393" y3="-1.64447266" z3="0.96333509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19009593" y3="-1.03156815" z3="2.62600822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.82164441" y3="-2.75862287" z3="2.34081567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13293379" y3="-1.41868387" z3="1.9727094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97880186" y3="-0.37553675" z3="1.649878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.6365239" y3="-2.04791951" z3="1.21400068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43022155" y3="-1.64714362" z3="3.31419103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34221305" y3="-1.46533133" z3="3.19140367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53062759" y3="-2.69831691" z3="3.61665186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95637777" y3="-0.76251943" z3="4.44318191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.04181182" y3="-0.97082929" z3="4.6031335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86980627" y3="0.30009801" z3="4.17481079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27299042" y3="-1.02428125" z3="5.75818775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75901984" y3="-0.20212493" z3="7.62735175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04117227" y3="-1.02134213" z3="8.30912815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66690977" y3="0.70816016" z3="8.24789378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39337126" y3="-0.4981773" z3="6.99348778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.15388986" y3="0.29477757" z3="6.26111022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46325742" y3="-1.44279696" z3="6.42240488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.74738867" y3="-0.59660288" z3="8.0102091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83774054" y3="0.36491957" z3="8.55373982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.69990166" y3="-0.72616238" z3="7.46197255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60260733" y3="-1.73432781" z3="9.02314141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4603428" y3="-2.68657213" z3="8.47784486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31276696" y3="-1.58860314" z3="9.62457505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.80123937" y3="-1.85335281" z3="9.96134337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66805154" y3="-2.67921257" z3="10.68127512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73305471" y3="-2.0438125" z3="9.39853718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94670621" y3="-0.9234351" z3="10.54065272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.25898757" y3="-2.24973109" z3="6.16832235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.69027574" y3="-2.19353197" z3="7.22340686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85287571" y3="0.0043853" z3="6.60485303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93996469" y3="1.01656401" z3="6.19789034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98628766" y3="2.64995573" z3="7.09728382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94888528" y3="3.00066962" z3="7.24216134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61571272" y3="3.5342946" z3="6.8993513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.00663424" y3="2.02200668" z3="6.18981121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49133705" y3="1.89227457" z3="8.32307349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57243361" y3="2.59409106" z3="9.17164129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51972236" y3="1.53349655" z3="8.1306569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63039171" y3="0.71091274" z3="8.77327159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06181291" y3="0.27855301" z3="9.69400183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61451472" y3="1.03901709" z3="9.04894816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57650087" y3="-0.44709491" z3="7.79113121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28058437" y3="-1.60631744" z3="8.2237625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33194097" y3="-0.37602043" z3="6.9761521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6253,-1.7304,1.9767;-6.0559,-1.6445,.9633;-6.1901,-1.0316,2.626;-5.8216,-2.7586,2.3408;-4.1329,-1.4187,1.9727;-3.9788,-.3755,1.6499;-3.6365,-2.0479,1.214;-3.4302,-1.6471,3.3142;-2.3422,-1.4653,3.1914;-3.5306,-2.6983,3.6167;-3.9564,-.7625,4.4432;-5.0418,-.9708,4.6031;-3.8698,.3001,4.1748;-3.273,-1.0243,5.7582;-1.759,-.2021,7.6274;-2.0412,-1.0213,8.3091;-1.6669,.7082,8.2479;-.3934,-.4982,6.9935;-.1539,.2948,6.2611;-.4633,-1.4428,6.4224;.7474,-.5966,8.0102;.8377,.3649,8.5537;1.6999,-.7262,7.462;.6026,-1.7343,9.0231;.4603,-2.6866,8.4778;-.3128,-1.5886,9.6246;1.8012,-1.8534,9.9613;1.6681,-2.6792,10.6813;2.7331,-2.0438,9.3985;1.9467,-.9234,10.5407;-3.259,-2.2497,6.1683;-3.6903,-2.1935,7.2234;-2.8529,.0044,6.6049;-2.94,1.0166,6.1979;-4.9863,2.65,7.0973;-3.9489,3.0007,7.2422;-5.6157,3.5343,6.8994;-5.0066,2.022,6.1898;-5.4913,1.8923,8.3231;-5.5724,2.5941,9.1716;-6.5197,1.5335,8.1307;-4.6304,.7109,8.7733;-5.0618,.2786,9.694;-3.6145,1.039,9.0489;-4.5765,-.4471,7.7911;-4.2806,-1.6063,8.2238;-5.3319,-.376,6.9762;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261012100822</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">0.015744678222 0.002286603126 0.026931620800 0.008421436222</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="135">-0.121824129 -0.009062334 0.000112790 0.000173452 0.000319973 0.000414303 0.000646363 0.000915186 0.001259220 0.001630690 0.002796890 0.002986042 0.003787395 0.004488097 0.004891640 0.005721202 0.006026090 0.006531484 0.007312641 0.008045070 0.010071640 0.013076428 0.015257259 0.017621162 0.018632398 0.019496476 0.021186282 0.022665566 0.026149432 0.029554492 0.032753800 0.036186459 0.039673976 0.041022788 0.044466019 0.046530593 0.048094118 0.050186849 0.050243261 0.052577419 0.052750776 0.053545246 0.054391929 0.055123684 0.057889504 0.059822171 0.063992357 0.064739042 0.066208338 0.067205899 0.070559399 0.072690685 0.073944443 0.074883645 0.078592977 0.080337609 0.081258635 0.083285143 0.089496388 0.090723954 0.092921010 0.095690481 0.102285636 0.108964192 0.110849446 0.111615235 0.113736024 0.115989425 0.117200394 0.122483691 0.124063157 0.133052372 0.139045100 0.140387748 0.150234449 0.158768905 0.164144550 0.166289750 0.168639907 0.175189101 0.180011200 0.184743788 0.193104442 0.197380446 0.205378241 0.207609120 0.211720891 0.221137092 0.229748136 0.239606217 0.250180895 0.288054929 0.302581861 0.317147885 0.352842032 0.369922293 0.398258645 0.428691722 0.497723602 0.523752392 0.540126282 0.594264399 0.621549311 0.625189631 0.668020745 0.724555453 0.751765273 0.758616360 0.766368326 0.778365513 0.788046316 0.789494076 0.794170076 0.801469530 0.818353948 0.820880786 0.830396804 0.840213767 0.847544123 0.849957364 0.857978882 0.876434876 0.880042743 0.892339216 0.893044440 0.901473494 0.913595115 0.918200492 0.925118379 0.939115840 0.956679299 0.990089955 1.063484668 1.085216932 1.281988807</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="-5.64290825" y3="-1.71931116" z3="1.9888116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06988252" y3="-1.63640471" z3="0.97613175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19809726" y3="-1.02419366" z3="2.63377575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.83701737" y3="-2.74047374" z3="2.35445081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14306845" y3="-1.42453921" z3="1.97250534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97027196" y3="-0.37889091" z3="1.63819999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66038509" y3="-2.0737675" z3="1.21164228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4338108" y3="-1.65403761" z3="3.30967725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35048769" y3="-1.48420241" z3="3.18134209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.55755921" y3="-2.71108418" z3="3.62660663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.95153583" y3="-0.75105135" z3="4.4407689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.02272659" y3="-0.95386611" z3="4.59769333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.84510514" y3="0.31415886" z3="4.16368404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26347986" y3="-1.01985014" z3="5.75326814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75514266" y3="-0.20023684" z3="7.62760515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03729713" y3="-1.0223205" z3="8.30572461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66699411" y3="0.7082571" z3="8.25083869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.38716091" y3="-0.49126763" z3="6.99720462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.14701689" y3="0.30473264" z3="6.26870313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45308087" y3="-1.43360459" z3="6.42252554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7498554" y3="-0.5914222" z3="8.01762519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83562957" y3="0.36786702" z3="8.56552475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.70446359" y3="-0.71627735" z3="7.47255082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60412117" y3="-1.73392505" z3="9.02504291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46738322" y3="-2.68414848" z3="8.47521337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31427286" y3="-1.5936969" z3="9.6227317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79846673" y3="-1.8534631" z3="9.96856099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66447238" y3="-2.68302997" z3="10.68396319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73326629" y3="-2.03850829" z3="9.40954366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.93824616" y3="-0.92594934" z3="10.55271638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24591296" y3="-2.24748011" z3="6.15978611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.68215027" y3="-2.19395248" z3="7.21503673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.846552" y3="0.00673807" z3="6.6031056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93523648" y3="1.01945046" z3="6.19768538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.9868003" y3="2.64630154" z3="7.09557699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95044164" y3="2.99885931" z3="7.24353146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61763563" y3="3.52970889" z3="6.89773787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.00366468" y3="2.01998146" z3="6.18673755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49328497" y3="1.88530393" z3="8.31889331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57784434" y3="2.58541647" z3="9.16872731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52049986" y3="1.52482542" z3="8.12337761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6310473" y3="0.70478475" z3="8.76904792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06373925" y3="0.27002222" z3="9.68771198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61665338" y3="1.03450676" z3="9.04777705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57277341" y3="-0.45068109" z3="7.78455093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27611811" y3="-1.61098991" z3="8.21467431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3257325" y3="-0.3789511" z3="6.96676108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6429,-1.7193,1.9888;-6.0699,-1.6364,.9761;-6.1981,-1.0242,2.6338;-5.837,-2.7405,2.3545;-4.1431,-1.4245,1.9725;-3.9703,-.3789,1.6382;-3.6604,-2.0738,1.2116;-3.4338,-1.654,3.3097;-2.3505,-1.4842,3.1813;-3.5576,-2.7111,3.6266;-3.9515,-.7511,4.4408;-5.0227,-.9539,4.5977;-3.8451,.3142,4.1637;-3.2635,-1.0199,5.7533;-1.7551,-.2002,7.6276;-2.0373,-1.0223,8.3057;-1.667,.7083,8.2508;-.3872,-.4913,6.9972;-.147,.3047,6.2687;-.4531,-1.4336,6.4225;.7499,-.5914,8.0176;.8356,.3679,8.5655;1.7045,-.7163,7.4726;.6041,-1.7339,9.025;.4674,-2.6841,8.4752;-.3143,-1.5937,9.6227;1.7985,-1.8535,9.9686;1.6645,-2.683,10.684;2.7333,-2.0385,9.4095;1.9382,-.9259,10.5527;-3.2459,-2.2475,6.1598;-3.6822,-2.194,7.215;-2.8466,.0067,6.6031;-2.9352,1.0195,6.1977;-4.9868,2.6463,7.0956;-3.9504,2.9989,7.2435;-5.6176,3.5297,6.8977;-5.0037,2.02,6.1867;-5.4933,1.8853,8.3189;-5.5778,2.5854,9.1687;-6.5205,1.5248,8.1234;-4.631,.7048,8.769;-5.0637,.27,9.6877;-3.6167,1.0345,9.0478;-4.5728,-.4507,7.7846;-4.2761,-1.611,8.2147;-5.3257,-.379,6.9668;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260995819591</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">0.010260441561 0.001996596313 0.031851223906 0.008422191140</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="135">-0.121823680 -0.007709558 0.000113937 0.000174679 0.000325735 0.000414623 0.000665651 0.000918247 0.001262946 0.001630894 0.002798117 0.002986712 0.003790662 0.004510977 0.004897620 0.005736143 0.006068441 0.006555430 0.007315573 0.008045079 0.010076105 0.013094468 0.015266523 0.017668003 0.018638210 0.019501223 0.021197623 0.022671601 0.026158398 0.029554604 0.032754438 0.036189058 0.039673984 0.041021502 0.044474115 0.046535200 0.048100307 0.050188177 0.050244162 0.052580070 0.052752175 0.053544392 0.054390808 0.055159477 0.057892827 0.060199269 0.064436870 0.064750756 0.066226161 0.070378768 0.072358039 0.073154306 0.073946329 0.076378653 0.078636681 0.080345497 0.081256817 0.083305842 0.090704122 0.091239924 0.093056903 0.096034254 0.102285393 0.108967615 0.110849718 0.111614484 0.113732985 0.115989080 0.117194822 0.122496516 0.124062570 0.133050781 0.139044786 0.140398434 0.150238989 0.158810061 0.164144770 0.166310400 0.168956239 0.175275356 0.180038694 0.184754163 0.193107531 0.197919021 0.205525194 0.209584460 0.216041760 0.222069344 0.229741891 0.239647818 0.250841998 0.288357729 0.302593377 0.317183499 0.352855848 0.370072195 0.398268962 0.429450274 0.499168843 0.523906434 0.540463440 0.594310790 0.621554019 0.625193158 0.668096858 0.725284008 0.751972796 0.758673798 0.766391862 0.778400358 0.788113163 0.794167202 0.799125388 0.801518852 0.818356286 0.823211743 0.830442710 0.840220140 0.847556739 0.851211467 0.858214216 0.876707684 0.880486649 0.893028938 0.895607746 0.901779921 0.913603510 0.918205990 0.925126529 0.939116559 0.956809342 0.996614493 1.065141944 1.085285281 1.282094308</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="-5.65581141" y3="-1.71413632" z3="1.99755233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.08877328" y3="-1.63698052" z3="0.98575796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19863418" y3="-0.99234244" z3="2.644031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.86703789" y3="-2.73229959" z3="2.37856015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14941828" y3="-1.43623609" z3="1.96720072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97888441" y3="-0.39997751" z3="1.63243791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.67397502" y3="-2.07826396" z3="1.2149888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44186358" y3="-1.66191097" z3="3.30594743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35740672" y3="-1.50172111" z3="3.16929295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.56208995" y3="-2.70726101" z3="3.62582659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93777854" y3="-0.74830384" z3="4.43180457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.02379642" y3="-0.92745108" z3="4.5984686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.81925713" y3="0.31443396" z3="4.15480186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.25205749" y3="-1.0166422" z3="5.74600473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75120855" y3="-0.19805549" z3="7.62851918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03350741" y3="-1.02223499" z3="8.30371431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66673735" y3="0.70893311" z3="8.25452174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3808913" y3="-0.4846648" z3="7.00182865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.13984539" y3="0.31441565" z3="6.27706532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44349891" y3="-1.42503314" z3="6.42386825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.75251323" y3="-0.58682108" z3="8.02555539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83421344" y3="0.37033799" z3="8.57742554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.70915064" y3="-0.70751529" z3="7.48347559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60535479" y3="-1.7337386" z3="9.02762216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47355986" y3="-2.6819446" z3="8.47350412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31580069" y3="-1.59828266" z3="9.62168511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79552996" y3="-1.85427398" z3="9.97570991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66080389" y3="-2.68719112" z3="10.68689114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73301938" y3="-2.03442002" z3="9.42017207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92995537" y3="-0.92894696" z3="10.5641377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23514073" y3="-2.24388396" z3="6.15109732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67294786" y3="-2.1941779" z3="7.20510986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8396742" y3="0.00917795" z3="6.60016004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92857415" y3="1.02342836" z3="6.19787714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98740165" y3="2.64290006" z3="7.09360591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95218639" y3="2.99773137" z3="7.24518445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61970216" y3="3.52525376" z3="6.89576659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.00023393" y3="2.01823279" z3="6.18349549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4958073" y3="1.8782977" z3="8.31411164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58428507" y3="2.57654481" z3="9.16510424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52171722" y3="1.51568067" z3="8.11495223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63211074" y3="0.69882642" z3="8.76408836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06584214" y3="0.2613968" z3="9.68092622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61915639" y3="1.02992353" z3="9.04562597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5686915" y3="-0.45417156" z3="7.77710706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27022355" y3="-1.61498375" z3="8.20477106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31961569" y3="-0.38231111" z3="6.95799648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6558,-1.7141,1.9976;-6.0888,-1.637,.9858;-6.1986,-.9923,2.644;-5.867,-2.7323,2.3786;-4.1494,-1.4362,1.9672;-3.9789,-.4,1.6324;-3.674,-2.0783,1.215;-3.4419,-1.6619,3.3059;-2.3574,-1.5017,3.1693;-3.5621,-2.7073,3.6258;-3.9378,-.7483,4.4318;-5.0238,-.9275,4.5985;-3.8193,.3144,4.1548;-3.2521,-1.0166,5.746;-1.7512,-.1981,7.6285;-2.0335,-1.0222,8.3037;-1.6667,.7089,8.2545;-.3809,-.4847,7.0018;-.1398,.3144,6.2771;-.4435,-1.425,6.4239;.7525,-.5868,8.0256;.8342,.3703,8.5774;1.7092,-.7075,7.4835;.6054,-1.7337,9.0276;.4736,-2.6819,8.4735;-.3158,-1.5983,9.6217;1.7955,-1.8543,9.9757;1.6608,-2.6872,10.6869;2.733,-2.0344,9.4202;1.93,-.9289,10.5641;-3.2351,-2.2439,6.1511;-3.6729,-2.1942,7.2051;-2.8397,.0092,6.6002;-2.9286,1.0234,6.1979;-4.9874,2.6429,7.0936;-3.9522,2.9977,7.2452;-5.6197,3.5253,6.8958;-5.0002,2.0182,6.1835;-5.4958,1.8783,8.3141;-5.5843,2.5765,9.1651;-6.5217,1.5157,8.115;-4.6321,.6988,8.7641;-5.0658,.2614,9.6809;-3.6192,1.0299,9.0456;-4.5687,-.4542,7.7771;-4.2702,-1.615,8.2048;-5.3196,-.3823,6.958;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260957400487</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">0.008628997282 0.001952231218 0.034577931341 0.008421405451</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="135">-0.121820643 -0.008010594 0.000121041 0.000175159 0.000352036 0.000414653 0.000663510 0.000917267 0.001280129 0.001631415 0.002826424 0.003058826 0.003846841 0.004558569 0.005063611 0.005757086 0.006205947 0.006556311 0.007335835 0.008071817 0.010076376 0.013142870 0.015269073 0.017663273 0.018636018 0.019500637 0.021196468 0.022677821 0.026216592 0.029554650 0.032754431 0.036190650 0.039673972 0.041022130 0.044472475 0.046533780 0.048273716 0.050187685 0.050243320 0.052579299 0.052752060 0.053543476 0.054392560 0.055165793 0.057890343 0.060389082 0.064441479 0.064793915 0.066228252 0.070437040 0.072608690 0.073944730 0.073993175 0.078328646 0.080273392 0.081077713 0.081333306 0.083865942 0.090716787 0.092762409 0.094857370 0.097662924 0.102291648 0.108984675 0.110850577 0.111617214 0.113738969 0.115990840 0.117242312 0.122554276 0.124063315 0.133076463 0.139044414 0.140398807 0.150238938 0.158814970 0.164204903 0.166335018 0.169471461 0.175314482 0.180039391 0.184755291 0.193103975 0.197885187 0.205560929 0.210262630 0.219651520 0.223366553 0.230078734 0.240789034 0.250761391 0.288382765 0.302592907 0.317178901 0.352927315 0.370068000 0.398271505 0.429541681 0.500030220 0.524008078 0.540784167 0.594514598 0.621715352 0.625398126 0.668098027 0.725267428 0.751978666 0.758673730 0.766392016 0.778401820 0.788114783 0.794168045 0.801051505 0.801897428 0.818373026 0.828253174 0.830699813 0.840224265 0.847583169 0.853847032 0.859585806 0.877130598 0.881890105 0.893028922 0.899779919 0.903761644 0.913617891 0.918206602 0.925127219 0.939132524 0.958791879 0.998911107 1.066340139 1.085309422 1.282097313</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="-5.66787948" y3="-1.70378427" z3="2.01025788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.11408209" y3="-1.62878806" z3="1.00113428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.20240406" y3="-0.99133499" z3="2.65231637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.87977714" y3="-2.71700886" z3="2.39369784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16935505" y3="-1.43403787" z3="1.97312212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.98565935" y3="-0.39891347" z3="1.62238338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.70855295" y3="-2.10171361" z3="1.2115769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44495753" y3="-1.65980235" z3="3.30373962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35854514" y3="-1.51331462" z3="3.15952501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.57720531" y3="-2.70665274" z3="3.62795265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.92822736" y3="-0.74370455" z3="4.42764161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.00358381" y3="-0.91871166" z3="4.59370396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.80661695" y3="0.31203029" z3="4.14355153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.24289406" y3="-1.01332062" z3="5.74089911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74715651" y3="-0.19627283" z3="7.62761785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03047776" y3="-1.02273409" z3="8.29988628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66715954" y3="0.70932758" z3="8.25680016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.37286286" y3="-0.47797219" z3="7.00592301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.12894768" y3="0.32474543" z3="6.28559351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43092955" y3="-1.41635608" z3="6.4232454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.75613284" y3="-0.58201327" z3="8.03544864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83263503" y3="0.37274054" z3="8.59326881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.71662088" y3="-0.69722686" z3="7.49755036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60671195" y3="-1.7345997" z3="9.03099995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48122515" y3="-2.68071894" z3="8.47066952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31894145" y3="-1.6054329" z3="9.62077792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79229652" y3="-1.85546682" z3="9.98561087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65601563" y3="-2.69291039" z3="10.6916041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73467526" y3="-2.0288438" z3="9.43440838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91984855" y3="-0.93248083" z3="10.58057615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.22318644" y3="-2.24187892" z3="6.14345944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66272514" y3="-2.19489838" z3="7.19599487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83290145" y3="0.01132253" z3="6.59667847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92186249" y3="1.02555187" z3="6.19537993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98697927" y3="2.6397594" z3="7.08991371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95293502" y3="2.99622163" z3="7.24518202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62035292" y3="3.52118139" z3="6.89161461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.99594379" y3="2.01655874" z3="6.17890954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49734294" y3="1.87208453" z3="8.30748019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58974301" y3="2.56858385" z3="9.15936513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52187914" y3="1.50773228" z3="8.10471938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63243536" y3="0.69361881" z3="8.75763626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06830116" y3="0.25280908" z3="9.67222863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62085576" y3="1.02647004" z3="9.04321448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56359599" y3="-0.45737235" z3="7.7686918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26381242" y3="-1.61764708" z3="8.19557578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31257789" y3="-0.38548759" z3="6.94782444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6679,-1.7038,2.0103;-6.1141,-1.6288,1.0011;-6.2024,-.9913,2.6523;-5.8798,-2.717,2.3937;-4.1694,-1.434,1.9731;-3.9857,-.3989,1.6224;-3.7086,-2.1017,1.2116;-3.445,-1.6598,3.3037;-2.3585,-1.5133,3.1595;-3.5772,-2.7067,3.628;-3.9282,-.7437,4.4276;-5.0036,-.9187,4.5937;-3.8066,.312,4.1436;-3.2429,-1.0133,5.7409;-1.7472,-.1963,7.6276;-2.0305,-1.0227,8.2999;-1.6672,.7093,8.2568;-.3729,-.478,7.0059;-.1289,.3247,6.2856;-.4309,-1.4164,6.4232;.7561,-.582,8.0354;.8326,.3727,8.5933;1.7166,-.6972,7.4976;.6067,-1.7346,9.031;.4812,-2.6807,8.4707;-.3189,-1.6054,9.6208;1.7923,-1.8555,9.9856;1.656,-2.6929,10.6916;2.7347,-2.0288,9.4344;1.9198,-.9325,10.5806;-3.2232,-2.2419,6.1435;-3.6627,-2.1949,7.196;-2.8329,.0113,6.5967;-2.9219,1.0256,6.1954;-4.987,2.6398,7.0899;-3.9529,2.9962,7.2452;-5.6204,3.5212,6.8916;-4.9959,2.0166,6.1789;-5.4973,1.8721,8.3075;-5.5897,2.5686,9.1594;-6.5219,1.5077,8.1047;-4.6324,.6936,8.7576;-5.0683,.2528,9.6722;-3.6209,1.0265,9.0432;-4.5636,-.4574,7.7687;-4.2638,-1.6176,8.1956;-5.3126,-.3855,6.9478;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260906182966</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">0.010213608024 0.001944896683 0.033108482663 0.008421279719</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="135">-0.121822206 -0.007736012 0.000125053 0.000187171 0.000351406 0.000415015 0.000699381 0.000918727 0.001339011 0.001647024 0.002855932 0.003240506 0.003981349 0.004697085 0.005596344 0.005782789 0.006484455 0.006632066 0.007381630 0.008189533 0.010077239 0.013209802 0.015268972 0.017844626 0.018676450 0.019514513 0.021195860 0.022710657 0.026531955 0.029554651 0.032756605 0.036190326 0.039674124 0.041020429 0.044493807 0.046547530 0.048648050 0.050194034 0.050246100 0.052582701 0.052751168 0.053557799 0.054399648 0.055169758 0.057902064 0.060726170 0.064447208 0.065044880 0.066235202 0.070454774 0.072632389 0.073944521 0.074158942 0.078325096 0.080255435 0.081185777 0.081809902 0.085061287 0.090720646 0.092853110 0.095567224 0.102171333 0.102693682 0.109061356 0.110850927 0.111623571 0.113743716 0.115995388 0.117281635 0.122570395 0.124091336 0.133094040 0.139043910 0.140398236 0.150247981 0.158825865 0.164266582 0.166357456 0.170685509 0.175461941 0.180046676 0.184754996 0.193102024 0.197975785 0.205557446 0.210682360 0.221606853 0.223601078 0.231245096 0.244824765 0.251380441 0.288386609 0.302648192 0.317244356 0.353638374 0.370879422 0.398310686 0.429814260 0.500165037 0.524039896 0.540925563 0.594864125 0.621965086 0.625916001 0.668207831 0.726033141 0.752007936 0.758687766 0.766394465 0.778402112 0.788114592 0.794167787 0.801044562 0.801892502 0.818411206 0.830095761 0.832333706 0.840233843 0.847589016 0.854792641 0.860820136 0.877527374 0.884415443 0.893037227 0.900880952 0.912198383 0.914271781 0.918208141 0.925126630 0.939143356 0.962075992 0.999113308 1.067107913 1.085309179 1.282097655</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="-5.68366481" y3="-1.69810477" z3="2.01712064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.12517542" y3="-1.62009713" z3="1.01205183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.20622569" y3="-0.96175515" z3="2.66058089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.90421884" y3="-2.70682247" z3="2.40942917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.172656" y3="-1.44809193" z3="1.96851705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97945254" y3="-0.41406406" z3="1.61682689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.71928926" y3="-2.11125044" z3="1.21725005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44857473" y3="-1.67400773" z3="3.29861033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3629143" y3="-1.53778842" z3="3.14766049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.59528819" y3="-2.71932151" z3="3.63626304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.91594927" y3="-0.73531745" z3="4.42210547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.00612205" y3="-0.88604329" z3="4.59872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.77350846" y3="0.32294901" z3="4.1318674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.23215661" y3="-1.0095207" z3="5.73615954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74374536" y3="-0.19325154" z3="7.62837335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02692893" y3="-1.02173213" z3="8.29803573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66701729" y3="0.71123308" z3="8.25848753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.36796086" y3="-0.47134903" z3="7.00966701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.12356937" y3="0.3334883" z3="6.2925048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42287007" y3="-1.40773098" z3="6.42434674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.75780344" y3="-0.57747739" z3="8.04181607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83036214" y3="0.37481815" z3="8.6033145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.71942456" y3="-0.68845478" z3="7.50655761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60857111" y3="-1.7345465" z3="9.031898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48775041" y3="-2.67834885" z3="8.46792851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31871729" y3="-1.61034533" z3="9.61869671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79065976" y3="-1.85654728" z3="9.98995408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65488041" y3="-2.6974113" z3="10.69153975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7344375" y3="-2.02493918" z3="9.44158983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91342653" y3="-0.93633011" z3="10.58867535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.21298145" y3="-2.23866574" z3="6.13616744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6552099" y3="-2.19444333" z3="7.1888447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82766613" y3="0.01427864" z3="6.5962785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91848539" y3="1.02895475" z3="6.19631776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99063917" y3="2.6351271" z3="7.08774189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95788771" y3="2.99349624" z3="7.24464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62571075" y3="3.51538291" z3="6.88934907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.99682499" y3="2.01294055" z3="6.1762718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50059638" y3="1.86530082" z3="8.30359662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59572965" y3="2.56068523" z3="9.15575428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52380902" y3="1.49928885" z3="8.09916755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63371086" y3="0.68821164" z3="8.75394345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07013606" y3="0.24531293" z3="9.66682865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62374936" y3="1.02322411" z3="9.0419325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55980142" y3="-0.46081151" z3="7.76312482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25879956" y3="-1.62166052" z3="8.1884118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30705677" y3="-0.38912447" z3="6.94043267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6837,-1.6981,2.0171;-6.1252,-1.6201,1.0121;-6.2062,-.9618,2.6606;-5.9042,-2.7068,2.4094;-4.1727,-1.4481,1.9685;-3.9795,-.4141,1.6168;-3.7193,-2.1113,1.2173;-3.4486,-1.674,3.2986;-2.3629,-1.5378,3.1477;-3.5953,-2.7193,3.6363;-3.9159,-.7353,4.4221;-5.0061,-.886,4.5987;-3.7735,.3229,4.1319;-3.2322,-1.0095,5.7362;-1.7437,-.1933,7.6284;-2.0269,-1.0217,8.298;-1.667,.7112,8.2585;-.368,-.4713,7.0097;-.1236,.3335,6.2925;-.4229,-1.4077,6.4243;.7578,-.5775,8.0418;.8304,.3748,8.6033;1.7194,-.6885,7.5066;.6086,-1.7345,9.0319;.4878,-2.6783,8.4679;-.3187,-1.6103,9.6187;1.7907,-1.8565,9.99;1.6549,-2.6974,10.6915;2.7344,-2.0249,9.4416;1.9134,-.9363,10.5887;-3.213,-2.2387,6.1362;-3.6552,-2.1944,7.1888;-2.8277,.0143,6.5963;-2.9185,1.029,6.1963;-4.9906,2.6351,7.0877;-3.9579,2.9935,7.2446;-5.6257,3.5154,6.8893;-4.9968,2.0129,6.1763;-5.5006,1.8653,8.3036;-5.5957,2.5607,9.1558;-6.5238,1.4993,8.0992;-4.6337,.6882,8.7539;-5.0701,.2453,9.6668;-3.6237,1.0232,9.0419;-4.5598,-.4608,7.7631;-4.2588,-1.6217,8.1884;-5.3071,-.3891,6.9404;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260886271945</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">0.010887085051 0.001749240375 0.027723288942 0.008421776598</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="135">-0.121829723 -0.005961490 0.000130806 0.000185181 0.000351121 0.000417202 0.000721518 0.000940272 0.001360653 0.001656987 0.002861794 0.003291111 0.004021192 0.004792657 0.005757424 0.005993800 0.006498192 0.007078085 0.007439255 0.008337194 0.010082472 0.013229592 0.015268834 0.018109108 0.018731742 0.019571795 0.021204955 0.022776400 0.026914412 0.029554620 0.032757562 0.036193226 0.039674565 0.041020791 0.044533789 0.046595635 0.049158498 0.050196635 0.050302500 0.052593962 0.052751654 0.053584672 0.054407822 0.055189566 0.057966229 0.061159071 0.064445692 0.065159143 0.066244842 0.070460140 0.072632913 0.073944472 0.074187594 0.078398120 0.080714738 0.081254577 0.081783593 0.085881178 0.090723006 0.092889845 0.095834393 0.102266651 0.104393505 0.109119791 0.110852129 0.111632787 0.113745976 0.115995284 0.117276849 0.123243110 0.124278318 0.133094595 0.139043745 0.140398062 0.150253421 0.158853944 0.164251491 0.166354853 0.170595206 0.175826815 0.180126131 0.184755783 0.193117351 0.197997569 0.205561381 0.210730114 0.222425609 0.223866598 0.232453288 0.247943508 0.255388082 0.288385412 0.302699383 0.317291425 0.354773748 0.373249743 0.398368754 0.431410547 0.500177245 0.524048683 0.541003431 0.595111831 0.622113686 0.626130113 0.669157539 0.728723107 0.752158729 0.758711921 0.766400582 0.778402536 0.788115731 0.794168789 0.801111646 0.801926073 0.818413607 0.830140378 0.832536000 0.840250256 0.847594448 0.854784026 0.860834248 0.877676052 0.886880969 0.893073050 0.900919231 0.913444323 0.918091741 0.922100077 0.925134069 0.939741392 0.962899911 0.999411297 1.067726952 1.085338617 1.282098741</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="-5.69525193" y3="-1.68587474" z3="2.03128957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.14536027" y3="-1.61680406" z3="1.02524098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.20923775" y3="-0.94672883" z3="2.66902615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.92501081" y3="-2.69051222" z3="2.43345071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18635396" y3="-1.44742035" z3="1.97148804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.99801084" y3="-0.42490519" z3="1.61656613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.74701255" y3="-2.12697036" z3="1.21352365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45684103" y3="-1.6753191" z3="3.29825372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36932788" y3="-1.55117968" z3="3.13867383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.5984513" y3="-2.71056367" z3="3.63276959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9074149" y3="-0.73327464" z3="4.41731144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.98518034" y3="-0.87868822" z3="4.59078875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.75728235" y3="0.32028041" z3="4.12383157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.22063037" y3="-1.00701718" z3="5.73048706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73907075" y3="-0.19031565" z3="7.6292206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02303613" y3="-1.02014633" z3="8.2968001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6661142" y3="0.71335041" z3="8.26159616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.36054323" y3="-0.46499277" z3="7.01506003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.11440001" y3="0.34248944" z3="6.30146405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41244779" y3="-1.3996086" z3="6.42686263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76128364" y3="-0.57340965" z3="8.0510847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82933205" y3="0.37644934" z3="8.61752413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.72541929" y3="-0.67966298" z3="7.51918377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61033081" y3="-1.73562665" z3="9.03496667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49508355" y3="-2.67713396" z3="8.46549943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32057967" y3="-1.61707225" z3="9.6178422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78807099" y3="-1.8589113" z3="9.99846862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65118202" y3="-2.70399116" z3="10.69496674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73560598" y3="-2.02126922" z3="9.45393449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9047521" y3="-0.94132904" z3="10.60315623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.19775042" y3="-2.23654498" z3="6.12930264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.64433976" y3="-2.19464099" z3="7.18053154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81982734" y3="0.01633966" z3="6.59233206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91179734" y3="1.03256244" z3="6.19534865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99115596" y3="2.63216904" z3="7.08251047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95971282" y3="2.99458263" z3="7.24420896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62881689" y3="3.51044757" z3="6.88348298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.99149873" y3="2.01136908" z3="6.16908934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50376856" y3="1.85826255" z3="8.29566124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6044953" y3="2.55202118" z3="9.1494236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5255342" y3="1.48873977" z3="8.08642849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63485093" y3="0.68321316" z3="8.74714911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07282248" y3="0.23805607" z3="9.65821539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62656949" y3="1.02052743" z3="9.0385577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55539151" y3="-0.46397814" z3="7.75495694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25311019" y3="-1.6250659" z3="8.17868153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29954446" y3="-0.39256506" z3="6.92913944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6953,-1.6859,2.0313;-6.1454,-1.6168,1.0252;-6.2092,-.9467,2.669;-5.925,-2.6905,2.4335;-4.1864,-1.4474,1.9715;-3.998,-.4249,1.6166;-3.747,-2.127,1.2135;-3.4568,-1.6753,3.2983;-2.3693,-1.5512,3.1387;-3.5985,-2.7106,3.6328;-3.9074,-.7333,4.4173;-4.9852,-.8787,4.5908;-3.7573,.3203,4.1238;-3.2206,-1.007,5.7305;-1.7391,-.1903,7.6292;-2.023,-1.0201,8.2968;-1.6661,.7134,8.2616;-.3605,-.465,7.0151;-.1144,.3425,6.3015;-.4124,-1.3996,6.4269;.7613,-.5734,8.0511;.8293,.3764,8.6175;1.7254,-.6797,7.5192;.6103,-1.7356,9.035;.4951,-2.6771,8.4655;-.3206,-1.6171,9.6178;1.7881,-1.8589,9.9985;1.6512,-2.704,10.695;2.7356,-2.0213,9.4539;1.9048,-.9413,10.6032;-3.1978,-2.2365,6.1293;-3.6443,-2.1946,7.1805;-2.8198,.0163,6.5923;-2.9118,1.0326,6.1953;-4.9912,2.6322,7.0825;-3.9597,2.9946,7.2442;-5.6288,3.5104,6.8835;-4.9915,2.0114,6.1691;-5.5038,1.8583,8.2957;-5.6045,2.552,9.1494;-6.5255,1.4887,8.0864;-4.6349,.6832,8.7471;-5.0728,.2381,9.6582;-3.6266,1.0205,9.0386;-4.5554,-.464,7.755;-4.2531,-1.6251,8.1787;-5.2995,-.3926,6.9291;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260828997876</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">0.007931124704 0.002026204584 0.025675932025 0.008421852646</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="135">-0.121825929 -0.009368551 0.000128277 0.000184574 0.000354990 0.000417730 0.000720592 0.000939015 0.001358651 0.001656940 0.002861419 0.003291415 0.004020823 0.004862225 0.005754991 0.006041372 0.006558280 0.007243221 0.007428897 0.008348654 0.010080693 0.013238824 0.015268991 0.018182695 0.018742723 0.019665250 0.021386349 0.022930064 0.027135864 0.029554620 0.032757451 0.036194547 0.039674585 0.041018999 0.044546078 0.046625899 0.049677135 0.050201079 0.050520700 0.052594069 0.052750974 0.053583066 0.054410293 0.055199726 0.057999931 0.061254151 0.064461658 0.065152130 0.066242537 0.070465133 0.072625630 0.073944875 0.074186770 0.078543630 0.080992443 0.081532120 0.083559357 0.087309763 0.090722950 0.093006165 0.097104531 0.102263678 0.104549452 0.109133124 0.110857646 0.111639546 0.113757682 0.115995602 0.117303212 0.123805233 0.125628958 0.133117784 0.139052987 0.140397496 0.150252708 0.158856869 0.164529823 0.166368037 0.172233588 0.176087893 0.180313195 0.184755335 0.193297452 0.198204692 0.205623030 0.210733105 0.222531069 0.224529852 0.233513437 0.249236198 0.257918052 0.288646992 0.302698757 0.317377406 0.355385421 0.375709661 0.398392414 0.433002339 0.500220969 0.524062287 0.541041764 0.595142582 0.622109616 0.626165290 0.671336065 0.730825170 0.752266444 0.758711097 0.766401095 0.778403993 0.788117312 0.794172857 0.801198858 0.802088854 0.818523445 0.830237506 0.834451846 0.840252198 0.847644827 0.855319348 0.861982725 0.877777289 0.889935858 0.893238274 0.900938040 0.913609120 0.918091101 0.925054992 0.926211163 0.941366144 0.962886592 1.001402937 1.067973140 1.085348542 1.282102823</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="-5.70965445" y3="-1.67989856" z3="2.04239744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.16965223" y3="-1.61372714" z3="1.0398915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21222132" y3="-0.93761296" z3="2.68111899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.94160518" y3="-2.67856573" z3="2.45202545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.20219568" y3="-1.45497" z3="1.97136668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9856939" y3="-0.42242447" z3="1.59619567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.76971097" y3="-2.13132305" z3="1.22287514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45948304" y3="-1.6763653" z3="3.29236935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37499095" y3="-1.56149555" z3="3.1270313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.62230798" y3="-2.71818957" z3="3.64217794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.89263133" y3="-0.72913316" z3="4.41127981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.98679252" y3="-0.85301229" z3="4.5969155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.74047024" y3="0.31771213" z3="4.11852952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20879581" y3="-1.00441925" z3="5.72531022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73462762" y3="-0.18751702" z3="7.62968149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01939112" y3="-1.01861977" z3="8.2954443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66551322" y3="0.71544751" z3="8.2636332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35322235" y3="-0.45865246" z3="7.01979825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.10471173" y3="0.35188102" z3="6.30997197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40164152" y3="-1.39149803" z3="6.42769712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76486546" y3="-0.56924765" z3="8.0601938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82816882" y3="0.37794221" z3="8.63207105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.73201292" y3="-0.67011356" z3="7.53178028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61270385" y3="-1.73710067" z3="9.03739436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50317085" y3="-2.67601857" z3="8.46215933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32157622" y3="-1.62459996" z3="9.61644486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78633332" y3="-1.86149728" z3="10.00598413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64887387" y3="-2.71111995" z3="10.69696918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73745756" y3="-2.01725197" z3="9.4651683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89678315" y3="-0.94690314" z3="10.61670564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18562973" y3="-2.23425556" z3="6.12271661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.63308425" y3="-2.19561147" z3="7.17240494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81250897" y3="0.01862511" z3="6.59019867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90500918" y3="1.03410696" z3="6.19322119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99320502" y3="2.62837043" z3="7.07733275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96377474" y3="2.99370928" z3="7.24259452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63297742" y3="3.50471353" z3="6.87699653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.98877525" y3="2.00859821" z3="6.16398111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50722709" y3="1.85145697" z3="8.2876491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61276649" y3="2.54369867" z3="9.14147187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52688141" y3="1.47897292" z3="8.07490555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6360184" y3="0.67848895" z3="8.74017118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07519651" y3="0.23044184" z3="9.64954233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62950635" y3="1.01844299" z3="9.03466402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55013107" y3="-0.46740326" z3="7.74662825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.24573686" y3="-1.62765698" z3="8.17030787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29253575" y3="-0.39706712" z3="6.91998359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7097,-1.6799,2.0424;-6.1697,-1.6137,1.0399;-6.2122,-.9376,2.6811;-5.9416,-2.6786,2.452;-4.2022,-1.455,1.9714;-3.9857,-.4224,1.5962;-3.7697,-2.1313,1.2229;-3.4595,-1.6764,3.2924;-2.375,-1.5615,3.127;-3.6223,-2.7182,3.6422;-3.8926,-.7291,4.4113;-4.9868,-.853,4.5969;-3.7405,.3177,4.1185;-3.2088,-1.0044,5.7253;-1.7346,-.1875,7.6297;-2.0194,-1.0186,8.2954;-1.6655,.7154,8.2636;-.3532,-.4587,7.0198;-.1047,.3519,6.31;-.4016,-1.3915,6.4277;.7649,-.5692,8.0602;.8282,.3779,8.6321;1.732,-.6701,7.5318;.6127,-1.7371,9.0374;.5032,-2.676,8.4622;-.3216,-1.6246,9.6164;1.7863,-1.8615,10.006;1.6489,-2.7111,10.697;2.7375,-2.0173,9.4652;1.8968,-.9469,10.6167;-3.1856,-2.2343,6.1227;-3.6331,-2.1956,7.1724;-2.8125,.0186,6.5902;-2.905,1.0341,6.1932;-4.9932,2.6284,7.0773;-3.9638,2.9937,7.2426;-5.633,3.5047,6.877;-4.9888,2.0086,6.164;-5.5072,1.8515,8.2876;-5.6128,2.5437,9.1415;-6.5269,1.479,8.0749;-4.636,.6785,8.7402;-5.0752,.2304,9.6495;-3.6295,1.0184,9.0347;-4.5501,-.4674,7.7466;-4.2457,-1.6277,8.1703;-5.2925,-.3971,6.92;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260616247017</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">0.013671360707 0.003124876820 0.030448115401 0.008421535571</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="135">-0.121827472 -0.016425560 0.000126825 0.000190036 0.000354030 0.000417671 0.000720363 0.000943835 0.001357873 0.001663960 0.002865968 0.003342296 0.004049647 0.004907005 0.005756856 0.006081282 0.006680838 0.007285384 0.007562160 0.008382108 0.010146764 0.013283609 0.015271879 0.018186243 0.018912231 0.019676768 0.021580042 0.023035677 0.027151392 0.029554576 0.032757384 0.036194276 0.039674564 0.041020538 0.044544923 0.046623135 0.049836595 0.050219580 0.050709840 0.052598378 0.052751650 0.053592030 0.054410163 0.055208550 0.057997752 0.061397958 0.064478061 0.065764333 0.066346837 0.070473337 0.072619236 0.073951019 0.074314186 0.078626337 0.081004953 0.081527435 0.085036787 0.090244437 0.090722699 0.093217077 0.101585149 0.102362520 0.104978999 0.109998103 0.110859892 0.111648722 0.113799955 0.115995447 0.117326298 0.123848871 0.127375885 0.133307292 0.139083362 0.140416984 0.150262907 0.159029638 0.165310994 0.166363868 0.175286868 0.177514707 0.181274543 0.184769329 0.193982247 0.200778694 0.205949836 0.210766191 0.222607771 0.224519932 0.235081460 0.252440303 0.258877738 0.290153840 0.302741980 0.318400344 0.355627758 0.378542641 0.398490368 0.434398370 0.500219442 0.524091839 0.541101819 0.595143183 0.622183946 0.626650351 0.674428833 0.731737059 0.752291740 0.758722608 0.766400842 0.778403861 0.788120423 0.794172958 0.801448491 0.803721295 0.818852181 0.830360377 0.840249625 0.842882622 0.847938169 0.856469120 0.864208255 0.877879426 0.892589500 0.898069469 0.901124167 0.914929037 0.919012177 0.925078796 0.931408302 0.945977786 0.962932097 1.005594139 1.068264081 1.085348305 1.282135662</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="-5.71902043" y3="-1.67167458" z3="2.05327692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.18323354" y3="-1.60502738" z3="1.05534168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21000774" y3="-0.90716485" z3="2.69447639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.95653859" y3="-2.66620984" z3="2.46981617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.20548271" y3="-1.4541637" z3="1.97199956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0037528" y3="-0.44080181" z3="1.60111971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.78748263" y3="-2.15741672" z3="1.21477222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46840045" y3="-1.68454734" z3="3.29411353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38061432" y3="-1.58092196" z3="3.11984181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.62981754" y3="-2.71555838" z3="3.64371971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.8916286" y3="-0.72009877" z3="4.41097987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.97286928" y3="-0.83609974" z3="4.59533354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71074563" y3="0.3339598" z3="4.10290924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20271526" y3="-1.00032855" z3="5.72211013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73115128" y3="-0.18506974" z3="7.62959367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01603506" y3="-1.01744534" z3="8.29372257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6654979" y3="0.71739519" z3="8.26429672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34720415" y3="-0.45267311" z3="7.02374329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.09693884" y3="0.36027033" z3="6.31749933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39217417" y3="-1.38356228" z3="6.42834097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76723303" y3="-0.56542388" z3="8.06818493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82598125" y3="0.37900096" z3="8.64490783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.73645061" y3="-0.66117162" z3="7.5429983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61500278" y3="-1.73854654" z3="9.03897879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51070789" y3="-2.67484564" z3="8.45900381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32153235" y3="-1.63180622" z3="9.61484957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.7850249" y3="-1.86434584" z3="10.01152136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64790596" y3="-2.71804091" z3="10.69730617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73834963" y3="-2.0142321" z3="9.47382246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89008584" y3="-0.95288437" z3="10.62716644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17633491" y3="-2.23182316" z3="6.11603031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.62419865" y3="-2.19579604" z3="7.16608681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80722953" y3="0.02078136" z3="6.5887653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90093442" y3="1.0368072" z3="6.19294977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99737078" y3="2.62335282" z3="7.07207392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96963826" y3="2.99093872" z3="7.23951627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63889119" y3="3.49809474" z3="6.87041944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.9893713" y3="2.00400264" z3="6.1589753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51097436" y3="1.8447134" z3="8.28059305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62008542" y3="2.53627852" z3="9.13393147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52886733" y3="1.47012633" z3="8.06582625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.637285" y3="0.67394505" z3="8.73442829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07726478" y3="0.22389756" z3="9.64221662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63262408" y3="1.01705918" z3="9.03152868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54539813" y3="-0.47085923" z3="7.74048829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2387228" y3="-1.63085429" z3="8.16377434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28619167" y3="-0.40189259" z3="6.91200104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.719,-1.6717,2.0533;-6.1832,-1.605,1.0553;-6.21,-.9072,2.6945;-5.9565,-2.6662,2.4698;-4.2055,-1.4542,1.972;-4.0038,-.4408,1.6011;-3.7875,-2.1574,1.2148;-3.4684,-1.6845,3.2941;-2.3806,-1.5809,3.1198;-3.6298,-2.7156,3.6437;-3.8916,-.7201,4.411;-4.9729,-.8361,4.5953;-3.7107,.334,4.1029;-3.2027,-1.0003,5.7221;-1.7312,-.1851,7.6296;-2.016,-1.0174,8.2937;-1.6655,.7174,8.2643;-.3472,-.4527,7.0237;-.0969,.3603,6.3175;-.3922,-1.3836,6.4283;.7672,-.5654,8.0682;.826,.379,8.6449;1.7365,-.6612,7.543;.615,-1.7385,9.039;.5107,-2.6748,8.459;-.3215,-1.6318,9.6148;1.785,-1.8643,10.0115;1.6479,-2.718,10.6973;2.7383,-2.0142,9.4738;1.8901,-.9529,10.6272;-3.1763,-2.2318,6.116;-3.6242,-2.1958,7.1661;-2.8072,.0208,6.5888;-2.9009,1.0368,6.1929;-4.9974,2.6234,7.0721;-3.9696,2.9909,7.2395;-5.6389,3.4981,6.8704;-4.9894,2.004,6.159;-5.511,1.8447,8.2806;-5.6201,2.5363,9.1339;-6.5289,1.4701,8.0658;-4.6373,.6739,8.7344;-5.0773,.2239,9.6422;-3.6326,1.0171,9.0315;-4.5454,-.4709,7.7405;-4.2387,-1.6309,8.1638;-5.2862,-.4019,6.912;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260582207582</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">0.018721688380 0.003139455243 0.024384410086 0.008421293711</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="135">-0.121826732 -0.012418991 0.000125499 0.000200909 0.000362344 0.000436372 0.000734021 0.000950317 0.001358476 0.001663769 0.002867011 0.003350598 0.004051145 0.004931190 0.005754997 0.006135062 0.006682327 0.007437699 0.007777114 0.008395319 0.010311177 0.013282430 0.015325008 0.018180943 0.018896711 0.019690323 0.021583802 0.023041840 0.027206563 0.029554786 0.032760423 0.036195950 0.039674539 0.041018617 0.044545188 0.046622580 0.049828016 0.050216617 0.050701855 0.052597489 0.052752278 0.053590337 0.054409050 0.055239729 0.058044673 0.061984563 0.064487242 0.066024031 0.067046176 0.070512231 0.072624303 0.073966343 0.074536789 0.078705062 0.081004925 0.081525618 0.085675186 0.090722209 0.091963023 0.093525505 0.102205146 0.102771338 0.106868254 0.110802439 0.111628939 0.112273612 0.113852264 0.115997673 0.117326879 0.123847037 0.127537106 0.133526758 0.139088200 0.140482739 0.150267861 0.159314966 0.166222566 0.166641382 0.175425365 0.178224377 0.182037289 0.184850109 0.194307377 0.203698487 0.208191572 0.210765345 0.222958129 0.224876827 0.235664359 0.258585805 0.258721633 0.292464122 0.302816638 0.321701538 0.355608345 0.381297110 0.398759160 0.435830926 0.500221873 0.524093206 0.541099663 0.595182125 0.622365993 0.627261171 0.675958274 0.731707864 0.752303007 0.758729336 0.766401023 0.778404314 0.788132105 0.794172943 0.801469488 0.804870948 0.819077684 0.830384623 0.840249133 0.846998686 0.850278772 0.857649809 0.864316162 0.877951312 0.892692179 0.900693179 0.901596061 0.916214069 0.923349407 0.925091040 0.937665923 0.958145406 0.970209885 1.014206876 1.068763811 1.085412904 1.282288010</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="-5.73604263" y3="-1.6590204" z3="2.06481275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.19994531" y3="-1.59297886" z3="1.06849157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.221789" y3="-0.90483574" z3="2.69355134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.980923" y3="-2.65086315" z3="2.48872462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.22243369" y3="-1.46513698" z3="1.97508919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.00608894" y3="-0.4466946" z3="1.59987228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.81169567" y3="-2.15302709" z3="1.22691983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4707377" y3="-1.68893286" z3="3.29035646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38354257" y3="-1.59900829" z3="3.11050167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.64285237" y3="-2.71886211" z3="3.6466743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.87222725" y3="-0.71397046" z3="4.40321192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.96092463" y3="-0.81409078" z3="4.59524744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.70032679" y3="0.32481224" z3="4.10057838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.18883134" y3="-0.99562353" z3="5.7165345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72529547" y3="-0.18140625" z3="7.63138535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01110021" y3="-1.01592865" z3="8.29279709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66267923" y3="0.72002604" z3="8.26778091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33959479" y3="-0.44614353" z3="7.0293197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.08801642" y3="0.36886411" z3="6.32638783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38176886" y3="-1.37513302" z3="6.43155688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77085874" y3="-0.56158035" z3="8.07705879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8249477" y3="0.38007141" z3="8.65840889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.74180176" y3="-0.65263086" z3="7.55517316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61774592" y3="-1.73985952" z3="9.04144739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51894758" y3="-2.67354679" z3="8.45646366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32169675" y3="-1.63888816" z3="9.61363138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78363546" y3="-1.86739151" z3="10.01870774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64612593" y3="-2.72531331" z3="10.6991412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73980527" y3="-2.01131733" z3="9.48454868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88284094" y3="-0.95904244" z3="10.63995905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.16381692" y3="-2.22710117" z3="6.10806972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61535992" y3="-2.19459754" z3="7.15789784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7987667" y3="0.02474067" z3="6.58740575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89426087" y3="1.04264296" z3="6.19495085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99997656" y3="2.61821528" z3="7.06446932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97382017" y3="2.99028889" z3="7.2359391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64449571" y3="3.49062277" z3="6.86156327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.98599515" y3="1.99954845" z3="6.14981799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51483728" y3="1.83707534" z3="8.27143115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62942981" y3="2.52796929" z3="9.12543173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5310726" y3="1.45857708" z3="8.05286456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63834068" y3="0.66948562" z3="8.72789676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07918613" y3="0.21840105" z3="9.63436356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63564284" y3="1.01587204" z3="9.02774809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54017452" y3="-0.4741435" z3="7.73354385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.23246191" y3="-1.63428162" z3="8.15603381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27804298" y3="-0.40652554" z3="6.90159052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.736,-1.659,2.0648;-6.1999,-1.593,1.0685;-6.2218,-.9048,2.6936;-5.9809,-2.6509,2.4887;-4.2224,-1.4651,1.9751;-4.0061,-.4467,1.5999;-3.8117,-2.153,1.2269;-3.4707,-1.6889,3.2904;-2.3835,-1.599,3.1105;-3.6429,-2.7189,3.6467;-3.8722,-.714,4.4032;-4.9609,-.8141,4.5952;-3.7003,.3248,4.1006;-3.1888,-.9956,5.7165;-1.7253,-.1814,7.6314;-2.0111,-1.0159,8.2928;-1.6627,.72,8.2678;-.3396,-.4461,7.0293;-.088,.3689,6.3264;-.3818,-1.3751,6.4316;.7709,-.5616,8.0771;.8249,.3801,8.6584;1.7418,-.6526,7.5552;.6177,-1.7399,9.0414;.5189,-2.6735,8.4565;-.3217,-1.6389,9.6136;1.7836,-1.8674,10.0187;1.6461,-2.7253,10.6991;2.7398,-2.0113,9.4845;1.8828,-.959,10.64;-3.1638,-2.2271,6.1081;-3.6154,-2.1946,7.1579;-2.7988,.0247,6.5874;-2.8943,1.0426,6.195;-5,2.6182,7.0645;-3.9738,2.9903,7.2359;-5.6445,3.4906,6.8616;-4.986,1.9995,6.1498;-5.5148,1.8371,8.2714;-5.6294,2.528,9.1254;-6.5311,1.4586,8.0529;-4.6383,.6695,8.7279;-5.0792,.2184,9.6344;-3.6356,1.0159,9.0277;-4.5402,-.4741,7.7335;-4.2325,-1.6343,8.156;-5.278,-.4065,6.9016;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260632404287</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">0.017257175559 0.002430226963 0.036287374853 0.008421706019</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="135">-0.121824420 -0.010536571 0.000123722 0.000198446 0.000359223 0.000433951 0.000740521 0.000951588 0.001358134 0.001672715 0.002867048 0.003354446 0.004053843 0.005032502 0.005757282 0.006154439 0.006693268 0.007476246 0.008060069 0.008411742 0.010571069 0.013281894 0.015406621 0.018282010 0.019321146 0.019699439 0.022075786 0.023287615 0.027334244 0.029557181 0.032766743 0.036214047 0.039675170 0.041017743 0.044579799 0.046653049 0.049853687 0.050243324 0.050844041 0.052618496 0.052752932 0.053613074 0.054407967 0.055382452 0.058034220 0.062377980 0.064741664 0.066019320 0.067471729 0.070583565 0.072644044 0.073984239 0.074637768 0.078781902 0.081010717 0.081541544 0.086071345 0.090721949 0.092915724 0.095395171 0.102208439 0.102927779 0.108519412 0.110801686 0.111650433 0.113836525 0.115169021 0.116007512 0.117327283 0.123859082 0.127597339 0.133573480 0.139087743 0.140535663 0.150267225 0.159543117 0.166296457 0.168549216 0.175814972 0.178196846 0.182029384 0.184881712 0.194324897 0.203898371 0.209480263 0.210764919 0.223072346 0.225667267 0.235662710 0.258587311 0.262962915 0.293407695 0.302836150 0.324423875 0.355659543 0.383255097 0.399041104 0.438032913 0.500498916 0.524135109 0.541153034 0.595204417 0.622411250 0.627327369 0.675925981 0.732094200 0.752352998 0.758729960 0.766400782 0.778409393 0.788140394 0.794172559 0.801468973 0.804867537 0.819074991 0.830384561 0.840250409 0.847121805 0.850874702 0.857673164 0.866553668 0.877963633 0.892694654 0.900731064 0.901612294 0.916341358 0.925006729 0.926322122 0.940285402 0.958892876 0.989553965 1.019602156 1.070324997 1.085634963 1.282508461</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="-5.74444811" y3="-1.65066792" z3="2.07850408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.22205535" y3="-1.59021553" z3="1.08225904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21586728" y3="-0.86854836" z3="2.71479473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.9985777" y3="-2.63721571" z3="2.51079175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23069766" y3="-1.46377342" z3="1.97851598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.00138765" y3="-0.4481385" z3="1.58745435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.83308515" y3="-2.17799846" z3="1.22442017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47421567" y3="-1.68928735" z3="3.29155865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38896035" y3="-1.60766197" z3="3.10824924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.65369161" y3="-2.71763088" z3="3.65552941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.86586292" y3="-0.71706649" z3="4.39934958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.95540131" y3="-0.80155582" z3="4.59142795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.66892062" y3="0.3298632" z3="4.08496251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.18088881" y3="-0.99484284" z3="5.71267499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72271261" y3="-0.17935524" z3="7.63187775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00831616" y3="-1.01432345" z3="8.2921613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66324258" y3="0.72135062" z3="8.27024215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33450108" y3="-0.44095925" z3="7.03356769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.08151084" y3="0.3766892" z3="6.33387954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37382032" y3="-1.36841561" z3="6.43297043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77320596" y3="-0.55832256" z3="8.08388396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82320977" y3="0.38081551" z3="8.6695587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.74637151" y3="-0.64458963" z3="7.56471796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62021578" y3="-1.74140709" z3="9.0422462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52635622" y3="-2.6725432" z3="8.45236374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32174199" y3="-1.64578071" z3="9.61130914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78293285" y3="-1.87034315" z3="10.02298817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64552049" y3="-2.73241855" z3="10.6982494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74205944" y3="-2.00822217" z3="9.49189565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87676293" y3="-0.96506688" z3="10.64970254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.15296473" y3="-2.22617226" z3="6.10466657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60577491" y3="-2.19512794" z3="7.15250057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79413825" y3="0.02585054" z3="6.58469729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89010251" y3="1.04387668" z3="6.19411743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0041176" y3="2.61318858" z3="7.05767772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98018299" y3="2.99001702" z3="7.23220416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.65215051" y3="3.48243975" z3="6.85251086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.98466542" y3="1.99424027" z3="6.14362366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51998703" y3="1.83008012" z3="8.26333213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.64050579" y3="2.52060255" z3="9.11691564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53384085" y3="1.446484" z3="8.04144873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64007292" y3="0.66616846" z3="8.7224177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08137174" y3="0.21326893" z3="9.62819336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63919097" y3="1.01596061" z3="9.02428246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5365966" y3="-0.47696729" z3="7.72830163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2260123" y3="-1.63581805" z3="8.15094637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27253807" y3="-0.41112246" z3="6.89540882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7444,-1.6507,2.0785;-6.2221,-1.5902,1.0823;-6.2159,-.8685,2.7148;-5.9986,-2.6372,2.5108;-4.2307,-1.4638,1.9785;-4.0014,-.4481,1.5875;-3.8331,-2.178,1.2244;-3.4742,-1.6893,3.2916;-2.389,-1.6077,3.1082;-3.6537,-2.7176,3.6555;-3.8659,-.7171,4.3993;-4.9554,-.8016,4.5914;-3.6689,.3299,4.085;-3.1809,-.9948,5.7127;-1.7227,-.1794,7.6319;-2.0083,-1.0143,8.2922;-1.6632,.7214,8.2702;-.3345,-.441,7.0336;-.0815,.3767,6.3339;-.3738,-1.3684,6.433;.7732,-.5583,8.0839;.8232,.3808,8.6696;1.7464,-.6446,7.5647;.6202,-1.7414,9.0422;.5264,-2.6725,8.4524;-.3217,-1.6458,9.6113;1.7829,-1.8703,10.023;1.6455,-2.7324,10.6982;2.7421,-2.0082,9.4919;1.8768,-.9651,10.6497;-3.153,-2.2262,6.1047;-3.6058,-2.1951,7.1525;-2.7941,.0259,6.5847;-2.8901,1.0439,6.1941;-5.0041,2.6132,7.0577;-3.9802,2.99,7.2322;-5.6522,3.4824,6.8525;-4.9847,1.9942,6.1436;-5.52,1.8301,8.2633;-5.6405,2.5206,9.1169;-6.5338,1.4465,8.0414;-4.6401,.6662,8.7224;-5.0814,.2133,9.6282;-3.6392,1.016,9.0243;-4.5366,-.477,7.7283;-4.226,-1.6358,8.1509;-5.2725,-.4111,6.8954;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260565673794</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">0.016409811149 0.002412939808 0.025932341425 0.008421109929</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="135">-0.121829339 -0.009523700 0.000146921 0.000199430 0.000360941 0.000436976 0.000747354 0.000964642 0.001392210 0.001672381 0.002867821 0.003360821 0.004059096 0.005108836 0.005767895 0.006153106 0.006762668 0.007475202 0.008155662 0.008509354 0.010820505 0.013291411 0.015446431 0.018389704 0.019678791 0.019766500 0.022564282 0.023741096 0.027345269 0.029559485 0.032768653 0.036218097 0.039675461 0.041018051 0.044637302 0.046768606 0.049850244 0.050260134 0.050844238 0.052659541 0.052775498 0.053638392 0.054406879 0.055630253 0.058069610 0.062462975 0.065416847 0.066132596 0.067427560 0.070768881 0.072636556 0.073983660 0.074646453 0.078771325 0.081007643 0.081570561 0.086217797 0.090722095 0.093004024 0.096617107 0.102225316 0.104337291 0.109169285 0.110802194 0.111670911 0.113870490 0.115998317 0.117308111 0.118228889 0.123871216 0.127990797 0.133579878 0.139087744 0.140570134 0.150266893 0.159729220 0.166305380 0.170759055 0.177788322 0.179312318 0.182576719 0.184886075 0.194332987 0.203889965 0.209741561 0.210769431 0.223078451 0.226412598 0.235698642 0.259384892 0.267198522 0.293702970 0.302839005 0.326010121 0.355718903 0.384373310 0.399120156 0.441003689 0.501327540 0.524208809 0.541225382 0.595203784 0.622425683 0.627376688 0.676573972 0.732806836 0.752385391 0.758738300 0.766400648 0.778409261 0.788142360 0.794177690 0.801472098 0.806111041 0.819178630 0.830403810 0.840252215 0.847120083 0.850868578 0.857734962 0.873064093 0.877964730 0.892732761 0.900837532 0.901633028 0.916372339 0.925019135 0.928222973 0.942671070 0.959114847 1.004592770 1.020210913 1.072395173 1.086072641 1.282588473</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="-5.75757311" y3="-1.63924154" z3="2.09069343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.23599022" y3="-1.57974677" z3="1.0990238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21920101" y3="-0.86653996" z3="2.72336705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.00977368" y3="-2.61910506" z3="2.52613342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2413709" y3="-1.46873743" z3="1.97799715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01830247" y3="-0.4626483" z3="1.59245332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.85213268" y3="-2.17687714" z3="1.23024136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48300493" y3="-1.69836834" z3="3.28775488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39696393" y3="-1.62806234" z3="3.09289316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66697871" y3="-2.71933987" z3="3.65957548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.85446944" y3="-0.70123636" z3="4.39805342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.94128369" y3="-0.77562348" z3="4.59507438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.65623753" y3="0.33318963" z3="4.08251496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16918572" y3="-0.98909433" z3="5.71056048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.71739347" y3="-0.17680114" z3="7.63341318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00430877" y3="-1.0141697" z3="8.29077189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6611588" y3="0.72255602" z3="8.27362871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.32726349" y3="-0.43496171" z3="7.0379241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.07215522" y3="0.38581868" z3="6.34229235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36344793" y3="-1.36028017" z3="6.43286348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77671041" y3="-0.55500053" z3="8.09283598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82122387" y3="0.38103722" z3="8.68515733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.75296749" y3="-0.63480348" z3="7.57724171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62269341" y3="-1.74461543" z3="9.04357399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5352762" y3="-2.67287868" z3="8.44707143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32289552" y3="-1.65610166" z3="9.60876522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78131845" y3="-1.87441341" z3="10.02980558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64378037" y3="-2.74142523" z3="10.69892992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74379781" y3="-2.00496555" z3="9.50230641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86847389" y3="-0.97246142" z3="10.66296892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13985462" y3="-2.22271571" z3="6.09805645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.59397316" y3="-2.19485096" z3="7.14649091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78602609" y3="0.02957998" z3="6.58521986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88249228" y3="1.04610827" z3="6.19319739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.00883493" y3="2.60704625" z3="7.04860259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98714194" y3="2.98714451" z3="7.22471156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.65906982" y3="3.47357855" z3="6.83986335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.98508546" y3="1.98679897" z3="6.1366133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52430668" y3="1.8238928" z3="8.25353547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.64899669" y3="2.51496409" z3="9.10491572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53579189" y3="1.43715264" z3="8.03000465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64148985" y3="0.66323157" z3="8.71575643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08390757" y3="0.20851721" z3="9.62028873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6427045" y3="1.01734434" z3="9.02035563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.53049504" y3="-0.47963625" z3="7.72114912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.21747402" y3="-1.63820414" z3="8.14382848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.26499021" y3="-0.41571737" z3="6.88687571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7576,-1.6392,2.0907;-6.236,-1.5797,1.099;-6.2192,-.8665,2.7234;-6.0098,-2.6191,2.5261;-4.2414,-1.4687,1.978;-4.0183,-.4626,1.5925;-3.8521,-2.1769,1.2302;-3.483,-1.6984,3.2878;-2.397,-1.6281,3.0929;-3.667,-2.7193,3.6596;-3.8545,-.7012,4.3981;-4.9413,-.7756,4.5951;-3.6562,.3332,4.0825;-3.1692,-.9891,5.7106;-1.7174,-.1768,7.6334;-2.0043,-1.0142,8.2908;-1.6612,.7226,8.2736;-.3273,-.435,7.0379;-.0722,.3858,6.3423;-.3634,-1.3603,6.4329;.7767,-.555,8.0928;.8212,.381,8.6852;1.753,-.6348,7.5772;.6227,-1.7446,9.0436;.5353,-2.6729,8.4471;-.3229,-1.6561,9.6088;1.7813,-1.8744,10.0298;1.6438,-2.7414,10.6989;2.7438,-2.005,9.5023;1.8685,-.9725,10.663;-3.1399,-2.2227,6.0981;-3.594,-2.1949,7.1465;-2.786,.0296,6.5852;-2.8825,1.0461,6.1932;-5.0088,2.607,7.0486;-3.9871,2.9871,7.2247;-5.6591,3.4736,6.8399;-4.9851,1.9868,6.1366;-5.5243,1.8239,8.2535;-5.649,2.515,9.1049;-6.5358,1.4372,8.03;-4.6415,.6632,8.7158;-5.0839,.2085,9.6203;-3.6427,1.0173,9.0204;-4.5305,-.4796,7.7211;-4.2175,-1.6382,8.1438;-5.265,-.4157,6.8869;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260589086358</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">0.009852002712 0.001851090249 0.029284706984 0.008419929360</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="135">-0.121827720 -0.005875935 0.000134476 0.000242729 0.000363785 0.000492840 0.000753087 0.000970027 0.001426872 0.001672590 0.002867739 0.003364379 0.004067020 0.005118982 0.005773856 0.006184967 0.006864555 0.007507146 0.008157109 0.008787836 0.010970743 0.013391901 0.015481168 0.018452055 0.019676652 0.019933710 0.022736282 0.023854520 0.027354252 0.029560747 0.032768523 0.036219323 0.039675480 0.041047383 0.044670912 0.046860851 0.049913501 0.050258489 0.051010902 0.052663981 0.052795800 0.053634995 0.054405649 0.055686040 0.058122271 0.062465837 0.065535024 0.066200751 0.067429575 0.070968820 0.072637186 0.073990748 0.074781333 0.078776667 0.081005501 0.081571834 0.086252160 0.090725102 0.093018657 0.096793449 0.102257157 0.106205254 0.109190334 0.110801968 0.111715348 0.113935527 0.116004208 0.117304172 0.119331692 0.123874312 0.128176706 0.133579281 0.139104388 0.140582825 0.150273393 0.159821018 0.166304242 0.171355455 0.177944148 0.180890253 0.184884373 0.187270432 0.194407902 0.203964710 0.209741278 0.210848568 0.223113481 0.226773626 0.235679300 0.260439113 0.269109900 0.293788005 0.302858494 0.326224471 0.355732958 0.384760899 0.399118959 0.442978986 0.501904661 0.524212978 0.541223897 0.595280360 0.622682389 0.627984815 0.677561362 0.732939502 0.752384310 0.758775970 0.766402077 0.778409215 0.788149312 0.794182580 0.801470976 0.807578898 0.819577589 0.830409932 0.840265650 0.847133770 0.850894246 0.857734081 0.877816552 0.878329721 0.892887257 0.901227989 0.901933402 0.916380336 0.925018646 0.928765465 0.944470666 0.959992903 1.013802967 1.021627730 1.074320382 1.086724503 1.282595894</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="-5.76845042" y3="-1.62798911" z3="2.10313558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.24433513" y3="-1.56744482" z3="1.11225807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.22467412" y3="-0.83725525" z3="2.72572356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.03709139" y3="-2.60621916" z3="2.55403179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2532441" y3="-1.47167405" z3="1.98608721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01359887" y3="-0.46383022" z3="1.58564773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.87689962" y3="-2.19145393" z3="1.23449099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48356019" y3="-1.69671128" z3="3.29143256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39695117" y3="-1.63894636" z3="3.09078524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67833402" y3="-2.71791458" z3="3.66586805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.84241139" y3="-0.70373498" z3="4.3934701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.93242507" y3="-0.76169779" z3="4.59268061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.6276505" y3="0.33298034" z3="4.071848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16007892" y3="-0.98703561" z3="5.70689594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.71318836" y3="-0.1742" z3="7.63619602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9995122" y3="-1.01308764" z3="8.2914318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66007573" y3="0.72412463" z3="8.2780715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3213846" y3="-0.42900865" z3="7.04372219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06610224" y3="0.39351674" z3="6.35102886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35599924" y3="-1.35213681" z3="6.43665802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78007783" y3="-0.55268204" z3="8.09967012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82340167" y3="0.38042542" z3="8.69380484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.75538799" y3="-0.63088621" z3="7.58570703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62597787" y3="-1.74537545" z3="9.04556824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53990772" y3="-2.67054477" z3="8.4474896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31881942" y3="-1.65903641" z3="9.60878135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.7820426" y3="-1.87923462" z3="10.03250166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64518204" y3="-2.7475624" z3="10.69874466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74335726" y3="-2.00829961" z3="9.50686595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86762793" y3="-0.98025773" z3="10.66649292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13079848" y3="-2.21944286" z3="6.09479585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.58450066" y3="-2.19407375" z3="7.14182688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78009241" y3="0.03129191" z3="6.58505954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87842452" y3="1.0518552" z3="6.19844037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01645544" y3="2.59950343" z3="7.03840726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.99720292" y3="2.98743" z3="7.21805197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67186856" y3="3.46162555" z3="6.82610234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.9842938" y3="1.97750956" z3="6.1259846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53109958" y3="1.81557046" z3="8.24351822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66176956" y3="2.50750481" z3="9.09436154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54043029" y3="1.42324553" z3="8.01794027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64326617" y3="0.66009527" z3="8.7093781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08424967" y3="0.20593738" z3="9.61393192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64680533" y3="1.01938875" z3="9.01427471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.52578881" y3="-0.4830534" z3="7.71688288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.21128418" y3="-1.64024408" z3="8.14067947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25732987" y3="-0.4216341" z3="6.87862572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7685,-1.628,2.1031;-6.2443,-1.5674,1.1123;-6.2247,-.8373,2.7257;-6.0371,-2.6062,2.554;-4.2532,-1.4717,1.9861;-4.0136,-.4638,1.5856;-3.8769,-2.1915,1.2345;-3.4836,-1.6967,3.2914;-2.397,-1.6389,3.0908;-3.6783,-2.7179,3.6659;-3.8424,-.7037,4.3935;-4.9324,-.7617,4.5927;-3.6277,.333,4.0718;-3.1601,-.987,5.7069;-1.7132,-.1742,7.6362;-1.9995,-1.0131,8.2914;-1.6601,.7241,8.2781;-.3214,-.429,7.0437;-.0661,.3935,6.351;-.356,-1.3521,6.4367;.7801,-.5527,8.0997;.8234,.3804,8.6938;1.7554,-.6309,7.5857;.626,-1.7454,9.0456;.5399,-2.6705,8.4475;-.3188,-1.659,9.6088;1.782,-1.8792,10.0325;1.6452,-2.7476,10.6987;2.7434,-2.0083,9.5069;1.8676,-.9803,10.6665;-3.1308,-2.2194,6.0948;-3.5845,-2.1941,7.1418;-2.7801,.0313,6.5851;-2.8784,1.0519,6.1984;-5.0165,2.5995,7.0384;-3.9972,2.9874,7.2181;-5.6719,3.4616,6.8261;-4.9843,1.9775,6.126;-5.5311,1.8156,8.2435;-5.6618,2.5075,9.0944;-6.5404,1.4232,8.0179;-4.6433,.6601,8.7094;-5.0842,.2059,9.6139;-3.6468,1.0194,9.0143;-4.5258,-.4831,7.7169;-4.2113,-1.6402,8.1407;-5.2573,-.4216,6.8786;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260570459205</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">0.008357052753 0.001498417547 0.031896862501 0.008421100162</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="135">-0.121825315 -0.005085063 0.000117941 0.000233127 0.000408521 0.000719368 0.000835436 0.000971813 0.001446226 0.001673317 0.002874824 0.003371108 0.004064772 0.005130825 0.005788527 0.006331705 0.007033451 0.007671863 0.008155225 0.009359005 0.011037520 0.013660717 0.015551040 0.018509038 0.019681778 0.020042599 0.022789397 0.023866800 0.027446346 0.029560509 0.032774316 0.036224826 0.039675675 0.041078216 0.044681838 0.046890261 0.050024333 0.050263320 0.051996701 0.052679556 0.052811220 0.053659546 0.054404574 0.055700733 0.058130343 0.062486871 0.065527493 0.066255016 0.067423844 0.071058064 0.072639486 0.074013611 0.074821356 0.078806660 0.081004050 0.081570233 0.086293360 0.090728872 0.093018753 0.096780666 0.102303203 0.108057709 0.109319368 0.110801993 0.111865469 0.114099394 0.116009597 0.117338660 0.119260219 0.123874078 0.128162735 0.133579856 0.139121145 0.140587028 0.150318711 0.159903584 0.166305980 0.171524957 0.177945212 0.180956203 0.184884004 0.190836939 0.194420407 0.203994552 0.209740275 0.211055107 0.223284374 0.227300715 0.235770552 0.260972959 0.269705233 0.293945703 0.303060890 0.326280734 0.355812288 0.384891478 0.399124678 0.443299701 0.501900959 0.524309587 0.541464534 0.595342456 0.622853682 0.628600887 0.677820417 0.732958037 0.752425201 0.758892319 0.766409073 0.778425873 0.788154657 0.794182935 0.801493258 0.808259565 0.819992768 0.830416954 0.840266071 0.847139206 0.850964074 0.857887408 0.877874942 0.880581018 0.893034375 0.901264253 0.906387780 0.916392303 0.925021574 0.928761340 0.945359807 0.960830467 1.014853188 1.025810980 1.074861396 1.087367739 1.282600688</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="-5.77641412" y3="-1.61476382" z3="2.11531748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.27623199" y3="-1.55276542" z3="1.12809548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21536283" y3="-0.82482236" z3="2.75225967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.04277462" y3="-2.58757292" z3="2.55414872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.25754445" y3="-1.47083483" z3="1.9879436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01636609" y3="-0.46834958" z3="1.59010588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.88844755" y3="-2.19554254" z3="1.24069057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48759984" y3="-1.70534186" z3="3.29054272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40574842" y3="-1.65380185" z3="3.08943134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.68483437" y3="-2.72117082" z3="3.66923907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.83286476" y3="-0.69823645" z3="4.394066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.92258418" y3="-0.74549912" z3="4.59726571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.61316752" y3="0.33162195" z3="4.07085773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15060029" y3="-0.98523916" z3="5.70824259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.709218" y3="-0.17219187" z3="7.63892016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99545984" y3="-1.0115738" z3="8.29317852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65797798" y3="0.72547466" z3="8.281504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.31687884" y3="-0.42526134" z3="7.04724643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0612488" y3="0.39972005" z3="6.35738484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35000383" y3="-1.3469228" z3="6.43746849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78348661" y3="-0.55095917" z3="8.10418121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82154713" y3="0.37965214" z3="8.70631127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.76253046" y3="-0.62188407" z3="7.59201091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62984986" y3="-1.75113251" z3="9.04189032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55314864" y3="-2.67452647" z3="8.43362414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32244599" y3="-1.67505381" z3="9.60111195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78201972" y3="-1.88335465" z3="10.03635157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64392105" y3="-2.76183126" z3="10.69273679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75333456" y3="-1.99761957" z3="9.51477385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85564556" y3="-0.9877347" z3="10.68585354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11995714" y3="-2.21848631" z3="6.09509306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57565625" y3="-2.19322276" z3="7.14184872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77486321" y3="0.03330145" z3="6.58677919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87298204" y3="1.05092898" z3="6.19786684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02447146" y3="2.59322235" z3="7.02515363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.00823047" y3="2.98662944" z3="7.20389519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6844042" y3="3.45060162" z3="6.80793633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.98868601" y3="1.96770689" z3="6.11700126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53700391" y3="1.81128918" z3="8.23228211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67259588" y3="2.50527042" z3="9.08034531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54396873" y3="1.41291849" z3="8.00600612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64435863" y3="0.66157378" z3="8.70320446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08473764" y3="0.20736701" z3="9.60850068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64978311" y3="1.02639477" z3="9.00822346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.52128262" y3="-0.48349695" z3="7.71350462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.20449953" y3="-1.63952768" z3="8.13956305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25171244" y3="-0.42561543" z3="6.87539327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7764,-1.6148,2.1153;-6.2762,-1.5528,1.1281;-6.2154,-.8248,2.7523;-6.0428,-2.5876,2.5541;-4.2575,-1.4708,1.9879;-4.0164,-.4683,1.5901;-3.8884,-2.1955,1.2407;-3.4876,-1.7053,3.2905;-2.4057,-1.6538,3.0894;-3.6848,-2.7212,3.6692;-3.8329,-.6982,4.3941;-4.9226,-.7455,4.5973;-3.6132,.3316,4.0709;-3.1506,-.9852,5.7082;-1.7092,-.1722,7.6389;-1.9955,-1.0116,8.2932;-1.658,.7255,8.2815;-.3169,-.4253,7.0472;-.0612,.3997,6.3574;-.35,-1.3469,6.4375;.7835,-.551,8.1042;.8215,.3797,8.7063;1.7625,-.6219,7.592;.6298,-1.7511,9.0419;.5531,-2.6745,8.4336;-.3224,-1.6751,9.6011;1.782,-1.8834,10.0364;1.6439,-2.7618,10.6927;2.7533,-1.9976,9.5148;1.8556,-.9877,10.6859;-3.12,-2.2185,6.0951;-3.5757,-2.1932,7.1418;-2.7749,.0333,6.5868;-2.873,1.0509,6.1979;-5.0245,2.5932,7.0252;-4.0082,2.9866,7.2039;-5.6844,3.4506,6.8079;-4.9887,1.9677,6.117;-5.537,1.8113,8.2323;-5.6726,2.5053,9.0803;-6.544,1.4129,8.006;-4.6444,.6616,8.7032;-5.0847,.2074,9.6085;-3.6498,1.0264,9.0082;-4.5213,-.4835,7.7135;-4.2045,-1.6395,8.1396;-5.2517,-.4256,6.8754;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260497346015</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">0.009577774022 0.001567480069 0.027456729868 0.008422664914</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="135">-0.121828752 -0.005483776 0.000095464 0.000229321 0.000386163 0.000727174 0.000949304 0.001332343 0.001450784 0.001683193 0.003009316 0.003460221 0.004083504 0.005173422 0.005798767 0.006550358 0.007159580 0.007858313 0.008187573 0.010151296 0.011099436 0.013947478 0.015614551 0.018538483 0.019680469 0.020059961 0.022795124 0.024056539 0.027498980 0.029564980 0.032794304 0.036224561 0.039693784 0.041081079 0.044680661 0.046888584 0.050051306 0.050262201 0.052566457 0.052798147 0.053270813 0.053911682 0.054409187 0.055723255 0.058145708 0.062536731 0.065611998 0.067120383 0.068353248 0.071046446 0.072637229 0.074050720 0.074939523 0.078856318 0.081009321 0.081635008 0.086437787 0.090730791 0.093021382 0.096862965 0.102314628 0.108866345 0.109953687 0.110813211 0.112380961 0.114647497 0.116011368 0.117418596 0.119527286 0.123923378 0.128280635 0.133600953 0.139146576 0.140594488 0.150416463 0.160015699 0.166316955 0.171584551 0.177949314 0.180974007 0.184945245 0.192710700 0.194532500 0.203989699 0.209744078 0.211706374 0.223676963 0.227665592 0.236715854 0.261136048 0.269672326 0.294205299 0.303902650 0.326290272 0.356002420 0.385136554 0.399138798 0.443412147 0.502196209 0.524617050 0.542643086 0.595380708 0.622931204 0.629112851 0.677852496 0.733960592 0.752662519 0.758890529 0.766447744 0.778845487 0.788154584 0.794182732 0.801654458 0.808409472 0.820314196 0.830529864 0.840284804 0.847286235 0.851480310 0.858363060 0.877960028 0.880882843 0.893047591 0.901330736 0.912816629 0.916411672 0.925028533 0.928950198 0.945771743 0.960928149 1.014851435 1.028754657 1.075060366 1.087704394 1.282636428</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="-5.78354797" y3="-1.60387512" z3="2.12644774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.26884307" y3="-1.53980021" z3="1.14160988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21880734" y3="-0.80888514" z3="2.75563399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.05957572" y3="-2.57536771" z3="2.58160545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26719116" y3="-1.46944306" z3="1.99377153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02153745" y3="-0.4696941" z3="1.59046757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.90635251" y3="-2.19541762" z3="1.2452551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49374928" y3="-1.70140384" z3="3.29510097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40559917" y3="-1.66375535" z3="3.08325259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.70116377" y3="-2.7175886" z3="3.67902527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.82714678" y3="-0.69415822" z3="4.39597923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.91398607" y3="-0.73328294" z3="4.59924872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.5973596" y3="0.33499519" z3="4.06846098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14352113" y3="-0.98276634" z3="5.70858899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.70478978" y3="-0.17086659" z3="7.64199951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99169131" y3="-1.01300893" z3="8.29344353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65657297" y3="0.72529953" z3="8.28832946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30996439" y3="-0.41923952" z3="7.05226348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.05144214" y3="0.41030507" z3="6.36727852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3407681" y3="-1.33786385" z3="6.43571454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78749003" y3="-0.54997876" z3="8.11318006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82348242" y3="0.37680914" z3="8.71988467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.76730934" y3="-0.61630454" z3="7.6026344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63360806" y3="-1.75499374" z3="9.04449745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55774057" y3="-2.67426501" z3="8.43509353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31524575" y3="-1.68105838" z3="9.6024411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78427738" y3="-1.89190331" z3="10.03740233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.64992877" y3="-2.7647076" z3="10.69562054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74580516" y3="-2.01388321" z3="9.51604057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86386191" y3="-0.99906904" z3="10.67510328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11104587" y3="-2.21677928" z3="6.09403935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56525974" y3="-2.19400897" z3="7.14048598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76873688" y3="0.03487373" z3="6.58831868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86742183" y3="1.05354842" z3="6.20036979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.03667127" y3="2.58369739" z3="7.00911714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.02312898" y3="2.98520466" z3="7.18738877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.70174812" y3="3.43561167" z3="6.78625131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.99490786" y3="1.95347465" z3="6.10396432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5451958" y3="1.80524464" z3="8.21979297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.68435445" y3="2.50301138" z3="9.06335941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54964052" y3="1.4008886" z3="7.99562809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6465654" y3="0.66254936" z3="8.69682267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08643361" y3="0.20853637" z3="9.60286542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65439125" y3="1.03478347" z3="9.00238803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51559323" y3="-0.4851704" z3="7.71012365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.19658154" y3="-1.63929792" z3="8.13928207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24445588" y3="-0.43165866" z3="6.86977919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7835,-1.6039,2.1264;-6.2688,-1.5398,1.1416;-6.2188,-.8089,2.7556;-6.0596,-2.5754,2.5816;-4.2672,-1.4694,1.9938;-4.0215,-.4697,1.5905;-3.9064,-2.1954,1.2453;-3.4937,-1.7014,3.2951;-2.4056,-1.6638,3.0833;-3.7012,-2.7176,3.679;-3.8271,-.6942,4.396;-4.914,-.7333,4.5992;-3.5974,.335,4.0685;-3.1435,-.9828,5.7086;-1.7048,-.1709,7.642;-1.9917,-1.013,8.2934;-1.6566,.7253,8.2883;-.31,-.4192,7.0523;-.0514,.4103,6.3673;-.3408,-1.3379,6.4357;.7875,-.55,8.1132;.8235,.3768,8.7199;1.7673,-.6163,7.6026;.6336,-1.755,9.0445;.5577,-2.6743,8.4351;-.3152,-1.6811,9.6024;1.7843,-1.8919,10.0374;1.6499,-2.7647,10.6956;2.7458,-2.0139,9.516;1.8639,-.9991,10.6751;-3.111,-2.2168,6.094;-3.5653,-2.194,7.1405;-2.7687,.0349,6.5883;-2.8674,1.0535,6.2004;-5.0367,2.5837,7.0091;-4.0231,2.9852,7.1874;-5.7017,3.4356,6.7863;-4.9949,1.9535,6.104;-5.5452,1.8052,8.2198;-5.6844,2.503,9.0634;-6.5496,1.4009,7.9956;-4.6466,.6625,8.6968;-5.0864,.2085,9.6029;-3.6544,1.0348,9.0024;-4.5156,-.4852,7.7101;-4.1966,-1.6393,8.1393;-5.2445,-.4317,6.8698;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260483270881</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">0.006743753693 0.001418946137 0.025362780740 0.008421864192</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="135">-0.121832248 -0.004451919 0.000038364 0.000232933 0.000379580 0.000756864 0.000962092 0.001369716 0.001520749 0.001680506 0.003278185 0.003870682 0.004217401 0.005170130 0.005796728 0.006645919 0.007219597 0.007875063 0.008578325 0.010423788 0.011081909 0.013951064 0.015608608 0.018537393 0.019707904 0.020058767 0.022798187 0.024116547 0.027502180 0.029646981 0.032795574 0.036226681 0.039807856 0.041084841 0.044686692 0.046913660 0.050061540 0.050283481 0.052559759 0.052805461 0.053324790 0.054045421 0.054405925 0.055829744 0.058145001 0.062635444 0.065632040 0.067451233 0.069031322 0.071497431 0.072648235 0.074049180 0.076124372 0.078941248 0.081006782 0.081676747 0.086606490 0.090730366 0.093025830 0.097075448 0.102325005 0.108939536 0.110013901 0.110815612 0.112761745 0.114988293 0.116035880 0.117460998 0.119984312 0.124176550 0.128488921 0.133716240 0.139144010 0.140606280 0.150515211 0.160057997 0.166324276 0.171586119 0.178041320 0.180975655 0.185454148 0.192979210 0.194995446 0.204113620 0.209769514 0.212196776 0.223968787 0.227888957 0.237420808 0.261126010 0.269625466 0.294299579 0.304870209 0.326351912 0.356588909 0.385673992 0.399304718 0.444427756 0.502452963 0.524834000 0.544809436 0.595396031 0.622931214 0.629292266 0.678488726 0.735714810 0.753281588 0.758986462 0.766690559 0.780305287 0.788154897 0.794182772 0.801769093 0.808459957 0.820309165 0.830668118 0.840295707 0.847464210 0.853012396 0.858670795 0.878143192 0.880994516 0.893083567 0.901452641 0.916251748 0.917198470 0.925065870 0.928969456 0.945982954 0.960930322 1.014920828 1.029754633 1.075095914 1.087905569 1.282710034</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="-5.7882524" y3="-1.59497296" z3="2.13677705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.27560575" y3="-1.53140459" z3="1.14968034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.22111157" y3="-0.79545623" z3="2.76112736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.06488009" y3="-2.56276087" z3="2.59138951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2718337" y3="-1.46726334" z3="2.00031292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01986459" y3="-0.46818182" z3="1.5935974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.91811221" y3="-2.19968094" z3="1.24959469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49419072" y3="-1.70250535" z3="3.29880647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41492201" y3="-1.66310923" z3="3.08829935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.69996832" y3="-2.71362211" z3="3.68156521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.81968132" y3="-0.68903223" z3="4.39937415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.91216872" y3="-0.71553765" z3="4.6066754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.58285832" y3="0.33847749" z3="4.07061276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13779771" y3="-0.97988755" z3="5.71241915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69986623" y3="-0.1684531" z3="7.64843535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98558035" y3="-1.01028111" z3="8.29960847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65164598" y3="0.72731201" z3="8.2931937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30660458" y3="-0.41746435" z3="7.05808897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.05061868" y3="0.41102833" z3="6.37390381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.33983006" y3="-1.33439924" z3="6.44313185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79271725" y3="-0.55305262" z3="8.11351841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83305338" y3="0.37123495" z3="8.7197851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.76771662" y3="-0.6226993" z3="7.60074151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64061472" y3="-1.75991027" z3="9.04094283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56322242" y3="-2.67676554" z3="8.42942346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30867352" y3="-1.68743588" z3="9.59931672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.78987932" y3="-1.90075" z3="10.03550388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.65134618" y3="-2.78829372" z3="10.68195227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.765105" y3="-2.00393648" z3="9.51636178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85604069" y3="-1.01127122" z3="10.69842331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10798118" y3="-2.21354104" z3="6.09749408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56074036" y3="-2.19100962" z3="7.14459591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76347838" y3="0.03707238" z3="6.59417352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86304207" y3="1.05756912" z3="6.2087903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.05057798" y3="2.57418872" z3="6.99106892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.04052256" y3="2.98701467" z3="7.16820035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.72376203" y3="3.41823481" z3="6.76088853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.00062528" y3="1.93713944" z3="6.08981031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55435779" y3="1.80060762" z3="8.20715294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.69879151" y3="2.50342647" z3="9.04670232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55654411" y3="1.38788455" z3="7.98551252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64835512" y3="0.66654024" z3="8.69161848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08365502" y3="0.21738844" z3="9.60076462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65853286" y3="1.04629235" z3="8.99256003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51191569" y3="-0.48516405" z3="7.71122815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.19149802" y3="-1.63741197" z3="8.14421538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23873281" y3="-0.43681995" z3="6.86801229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7883,-1.595,2.1368;-6.2756,-1.5314,1.1497;-6.2211,-.7955,2.7611;-6.0649,-2.5628,2.5914;-4.2718,-1.4673,2.0003;-4.0199,-.4682,1.5936;-3.9181,-2.1997,1.2496;-3.4942,-1.7025,3.2988;-2.4149,-1.6631,3.0883;-3.7,-2.7136,3.6816;-3.8197,-.689,4.3994;-4.9122,-.7155,4.6067;-3.5829,.3385,4.0706;-3.1378,-.9799,5.7124;-1.6999,-.1685,7.6484;-1.9856,-1.0103,8.2996;-1.6516,.7273,8.2932;-.3066,-.4175,7.0581;-.0506,.411,6.3739;-.3398,-1.3344,6.4431;.7927,-.5531,8.1135;.8331,.3712,8.7198;1.7677,-.6227,7.6007;.6406,-1.7599,9.0409;.5632,-2.6768,8.4294;-.3087,-1.6874,9.5993;1.7899,-1.9007,10.0355;1.6513,-2.7883,10.682;2.7651,-2.0039,9.5164;1.856,-1.0113,10.6984;-3.108,-2.2135,6.0975;-3.5607,-2.191,7.1446;-2.7635,.0371,6.5942;-2.863,1.0576,6.2088;-5.0506,2.5742,6.9911;-4.0405,2.987,7.1682;-5.7238,3.4182,6.7609;-5.0006,1.9371,6.0898;-5.5544,1.8006,8.2072;-5.6988,2.5034,9.0467;-6.5565,1.3879,7.9855;-4.6484,.6665,8.6916;-5.0837,.2174,9.6008;-3.6585,1.0463,8.9926;-4.5119,-.4852,7.7112;-4.1915,-1.6374,8.1442;-5.2387,-.4368,6.868;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260425599921</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">0.007498805508 0.001556525820 0.026611982123 0.008421097470</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="135">-0.121833581 -0.006592209 -0.000018420 0.000237070 0.000398180 0.000778397 0.000990776 0.001398585 0.001516916 0.001696956 0.003357745 0.004073876 0.005100748 0.005281501 0.005822105 0.006638742 0.007212074 0.007957419 0.009390586 0.010547869 0.011078342 0.013956488 0.015624936 0.018557147 0.019701629 0.020069865 0.022900279 0.024150683 0.027506377 0.030199499 0.032802525 0.036225398 0.040177233 0.041096277 0.044694105 0.046949677 0.050060363 0.050466840 0.052590422 0.052809375 0.053496919 0.054053352 0.054407413 0.056198950 0.058146425 0.062670188 0.065671379 0.068091859 0.069003043 0.072445838 0.072664299 0.074048716 0.078158013 0.079454383 0.081055873 0.081847288 0.086725420 0.090731599 0.093043585 0.097493279 0.102324231 0.108938749 0.110065273 0.110819209 0.112990567 0.114978942 0.116303562 0.117465192 0.119964323 0.124499842 0.128521345 0.133977250 0.139147324 0.140606858 0.150508936 0.160076743 0.166323438 0.171586197 0.178193862 0.181119755 0.186879057 0.193044345 0.195103544 0.204413304 0.209808271 0.212592333 0.224221595 0.227870326 0.237381349 0.261127046 0.269643713 0.294296583 0.305235464 0.326637573 0.357015232 0.386751947 0.399853584 0.445477751 0.502583757 0.524840849 0.547526534 0.595686344 0.622933630 0.629296290 0.679760708 0.737558456 0.754027554 0.759957223 0.767425279 0.783690406 0.788157560 0.794184167 0.801777778 0.809068502 0.820355053 0.830707310 0.840361236 0.847555976 0.854334734 0.858671723 0.878244001 0.881161030 0.893148108 0.901514604 0.916353906 0.917341337 0.925106331 0.929223756 0.946015567 0.961257519 1.014968814 1.029995565 1.075124307 1.087904165 1.282771943</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="-5.78810415" y3="-1.58284367" z3="2.14259101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28995362" y3="-1.51763434" z3="1.15784586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21252573" y3="-0.78007989" z3="2.77634162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.0715345" y3="-2.55234722" z3="2.59300968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26832426" y3="-1.46260539" z3="2.00514457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01500957" y3="-0.46473934" z3="1.60105668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.91491728" y3="-2.19275071" z3="1.25846075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49284222" y3="-1.69938068" z3="3.30456024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40431369" y3="-1.67239607" z3="3.09118758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.70910875" y3="-2.71425087" z3="3.69111379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.81576286" y3="-0.68521575" z3="4.40339237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.90026303" y3="-0.71500167" z3="4.60882947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.58135405" y3="0.33858547" z3="4.07487819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13626111" y3="-0.97669029" z3="5.71759119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.6970935" y3="-0.16823165" z3="7.6528377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9833633" y3="-1.00926819" z3="8.30485909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64776856" y3="0.72761069" z3="8.2982306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30428442" y3="-0.41853934" z3="7.06054942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04743766" y3="0.41211155" z3="6.37772295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.33839544" y3="-1.33494001" z3="6.44272621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79662961" y3="-0.55497488" z3="8.11633893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83311786" y3="0.36881463" z3="8.72992969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.77716688" y3="-0.61821289" z3="7.60328868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64451122" y3="-1.76607072" z3="9.04032559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57644216" y3="-2.68250368" z3="8.41811372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31196366" y3="-1.70213969" z3="9.59529947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.79429341" y3="-1.90761981" z3="10.03543921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66285135" y3="-2.79108696" z3="10.68066676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7573688" y3="-2.01809036" z3="9.51324778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87041616" y3="-1.02311281" z3="10.68459346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10842931" y3="-2.21062716" z3="6.10258169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.55813856" y3="-2.18813204" z3="7.15035268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76111285" y3="0.03937605" z3="6.59935582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85941474" y3="1.05899485" z3="6.21387593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.06727242" y3="2.56444565" z3="6.97273156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.06098416" y3="2.98580304" z3="7.14388356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.74700134" y3="3.40071781" z3="6.73427655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.01439898" y3="1.91906626" z3="6.07931363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56393371" y3="1.79863767" z3="8.19648842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71197035" y3="2.50750276" z3="9.03002027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56353771" y3="1.37700649" z3="7.97936467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64977824" y3="0.67421519" z3="8.68831997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08109673" y3="0.22758891" z3="9.60153794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66160955" y3="1.06291085" z3="8.98477002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50906577" y3="-0.48250839" z3="7.7144179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18649162" y3="-1.63223529" z3="8.15227117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23546409" y3="-0.43982084" z3="6.87161781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7881,-1.5828,2.1426;-6.29,-1.5176,1.1578;-6.2125,-.7801,2.7763;-6.0715,-2.5523,2.593;-4.2683,-1.4626,2.0051;-4.015,-.4647,1.6011;-3.9149,-2.1928,1.2585;-3.4928,-1.6994,3.3046;-2.4043,-1.6724,3.0912;-3.7091,-2.7143,3.6911;-3.8158,-.6852,4.4034;-4.9003,-.715,4.6088;-3.5814,.3386,4.0749;-3.1363,-.9767,5.7176;-1.6971,-.1682,7.6528;-1.9834,-1.0093,8.3049;-1.6478,.7276,8.2982;-.3043,-.4185,7.0605;-.0474,.4121,6.3777;-.3384,-1.3349,6.4427;.7966,-.555,8.1163;.8331,.3688,8.7299;1.7772,-.6182,7.6033;.6445,-1.7661,9.0403;.5764,-2.6825,8.4181;-.312,-1.7021,9.5953;1.7943,-1.9076,10.0354;1.6629,-2.7911,10.6807;2.7574,-2.0181,9.5132;1.8704,-1.0231,10.6846;-3.1084,-2.2106,6.1026;-3.5581,-2.1881,7.1504;-2.7611,.0394,6.5994;-2.8594,1.059,6.2139;-5.0673,2.5644,6.9727;-4.061,2.9858,7.1439;-5.747,3.4007,6.7343;-5.0144,1.9191,6.0793;-5.5639,1.7986,8.1965;-5.712,2.5075,9.03;-6.5635,1.377,7.9794;-4.6498,.6742,8.6883;-5.0811,.2276,9.6015;-3.6616,1.0629,8.9848;-4.5091,-.4825,7.7144;-4.1865,-1.6322,8.1523;-5.2355,-.4398,6.8716;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260383299448</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">0.006183194344 0.001707306331 0.026939057826 0.008421638526</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="135">-0.121837032 -0.006547249 -0.000011206 0.000235614 0.000413307 0.000778981 0.001014156 0.001452662 0.001573471 0.001698645 0.003357300 0.004082300 0.005070552 0.005342181 0.005816872 0.006736214 0.007237392 0.008021510 0.009299825 0.010532240 0.011113059 0.013968702 0.015636520 0.018618564 0.019730920 0.020066983 0.023058081 0.024403356 0.027506078 0.031207109 0.032864944 0.036254211 0.040405741 0.041106696 0.044693082 0.046946239 0.050063411 0.050524120 0.052626480 0.052811321 0.053701356 0.054232052 0.054416937 0.056978975 0.058185561 0.062742866 0.065750244 0.068425191 0.069679819 0.072655092 0.073958638 0.074070364 0.078689263 0.080589080 0.081343995 0.083513385 0.087204533 0.090738596 0.093050929 0.098814702 0.102359529 0.109014196 0.110252692 0.110886445 0.113343390 0.115064299 0.117068073 0.117760431 0.119993612 0.124791965 0.128559756 0.134436763 0.139176901 0.140609024 0.150516064 0.160322585 0.166326567 0.171616872 0.178293428 0.181429189 0.187830831 0.193273692 0.195193218 0.204678673 0.209811201 0.212715566 0.224306333 0.227889455 0.237491505 0.261129515 0.270313209 0.294299701 0.305239650 0.326692245 0.357134012 0.387797101 0.400241969 0.445666241 0.503703650 0.524914351 0.550645059 0.596680326 0.622947026 0.629300103 0.682479333 0.739765934 0.755233572 0.760797125 0.768662415 0.786911604 0.788265760 0.794186921 0.801987278 0.811185054 0.820749161 0.830871900 0.840364594 0.847555395 0.854850684 0.859165244 0.878250591 0.881693381 0.893191773 0.901513971 0.916351282 0.917570205 0.925108283 0.930193342 0.946020072 0.961298343 1.015155759 1.030136160 1.075132292 1.087913812 1.282787998</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="-5.78727785" y3="-1.57449875" z3="2.14664402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.27572946" y3="-1.501525" z3="1.16321468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21537789" y3="-0.78215624" z3="2.77765451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.0662551" y3="-2.54330323" z3="2.59280931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26879073" y3="-1.45484182" z3="2.01365629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.01324893" y3="-0.45622399" z3="1.6118528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.91662691" y3="-2.18688981" z3="1.2627121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49347166" y3="-1.70057486" z3="3.31122046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41408939" y3="-1.6657465" z3="3.10467025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.70266782" y3="-2.7111347" z3="3.69052088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.81639577" y3="-0.68867461" z3="4.41109326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.91081795" y3="-0.70898257" z3="4.61744333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.57246525" y3="0.34019489" z3="4.08077308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13550416" y3="-0.97886764" z3="5.72441234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69493553" y3="-0.16936934" z3="7.65641575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98216429" y3="-1.01311322" z3="8.30619793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6455349" y3="0.7251319" z3="8.30566336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30116152" y3="-0.41690034" z3="7.06254718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04132685" y3="0.41689006" z3="6.38271595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3351078" y3="-1.33124905" z3="6.43881928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79910774" y3="-0.55808374" z3="8.11964345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83614373" y3="0.36207009" z3="8.73813023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.77758904" y3="-0.61708559" z3="7.60483811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64895834" y3="-1.7753828" z3="9.03633211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57008285" y3="-2.68710882" z3="8.42103148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29459817" y3="-1.70645462" z3="9.59876199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.80188513" y3="-1.9205896" z3="10.02447764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.66901542" y3="-2.80020609" z3="10.67504454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77023115" y3="-2.03141968" z3="9.50331619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87465102" y3="-1.03197115" z3="10.67882012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10723489" y3="-2.21195243" z3="6.11148542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.554936" y3="-2.18549244" z3="7.16049648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7595071" y3="0.03911201" z3="6.60365577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85625502" y3="1.05775284" z3="6.21608021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.08525903" y3="2.55431356" z3="6.95335192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08143373" y3="2.9845051" z3="7.11764591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.770473" y3="3.38368372" z3="6.70733749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.03000551" y3="1.89977363" z3="6.06652523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57267717" y3="1.7988468" z3="8.18686085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71982571" y3="2.51537854" z3="9.01269717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57049723" y3="1.37100428" z3="7.97881653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65079066" y3="0.68370372" z3="8.68568799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07809015" y3="0.24043713" z3="9.60279985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66438183" y3="1.08163676" z3="8.97771733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5056537" y3="-0.47834814" z3="7.71739292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.1822705" y3="-1.6259669" z3="8.16099388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23230932" y3="-0.44098407" z3="6.87437426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7873,-1.5745,2.1466;-6.2757,-1.5015,1.1632;-6.2154,-.7822,2.7777;-6.0663,-2.5433,2.5928;-4.2688,-1.4548,2.0137;-4.0132,-.4562,1.6119;-3.9166,-2.1869,1.2627;-3.4935,-1.7006,3.3112;-2.4141,-1.6657,3.1047;-3.7027,-2.7111,3.6905;-3.8164,-.6887,4.4111;-4.9108,-.709,4.6174;-3.5725,.3402,4.0808;-3.1355,-.9789,5.7244;-1.6949,-.1694,7.6564;-1.9822,-1.0131,8.3062;-1.6455,.7251,8.3057;-.3012,-.4169,7.0625;-.0413,.4169,6.3827;-.3351,-1.3312,6.4388;.7991,-.5581,8.1196;.8361,.3621,8.7381;1.7776,-.6171,7.6048;.649,-1.7754,9.0363;.5701,-2.6871,8.421;-.2946,-1.7065,9.5988;1.8019,-1.9206,10.0245;1.669,-2.8002,10.675;2.7702,-2.0314,9.5033;1.8747,-1.032,10.6788;-3.1072,-2.212,6.1115;-3.5549,-2.1855,7.1605;-2.7595,.0391,6.6037;-2.8563,1.0578,6.2161;-5.0853,2.5543,6.9534;-4.0814,2.9845,7.1176;-5.7705,3.3837,6.7073;-5.03,1.8998,6.0665;-5.5727,1.7988,8.1869;-5.7198,2.5154,9.0127;-6.5705,1.371,7.9788;-4.6508,.6837,8.6857;-5.0781,.2404,9.6028;-3.6644,1.0816,8.9777;-4.5057,-.4783,7.7174;-4.1823,-1.626,8.161;-5.2323,-.441,6.8744;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260368675601</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">0.006226015221 0.001791402513 0.024105591133 0.008421199459</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="135">-0.121847287 -0.008350928 -0.000070801 0.000244900 0.000400726 0.000809507 0.001011658 0.001449040 0.001693286 0.001784460 0.003358763 0.004083270 0.005195687 0.005590936 0.005947692 0.006777198 0.007250018 0.008019956 0.010262254 0.010902349 0.011381582 0.013973479 0.015636570 0.018672371 0.019756960 0.020077797 0.023118712 0.024722195 0.027500723 0.031765162 0.032885320 0.036349479 0.040383770 0.041105055 0.044692915 0.046945718 0.050092278 0.050560870 0.052640706 0.052810198 0.053695706 0.054306797 0.054413769 0.057628766 0.058196033 0.062793114 0.066201677 0.068482882 0.069581418 0.072656977 0.074039180 0.074909178 0.078823744 0.080643672 0.081338545 0.084842853 0.089839739 0.090768086 0.093055497 0.101163456 0.102542396 0.109065132 0.110303109 0.110904128 0.113740502 0.115078503 0.117194304 0.119354410 0.120073647 0.124962916 0.128869027 0.135039583 0.139172577 0.140667249 0.150518273 0.160509512 0.166334330 0.171676715 0.178339059 0.181599990 0.187861979 0.193572500 0.196535402 0.204655479 0.209811515 0.212735544 0.224313737 0.228207306 0.237637096 0.261148754 0.271847682 0.294315085 0.305297906 0.326738631 0.357586953 0.387981330 0.400226782 0.445738754 0.503714402 0.524920033 0.551926999 0.597720208 0.623192318 0.629304195 0.685800752 0.742913981 0.756697209 0.762793322 0.769887460 0.787270438 0.788418808 0.794188313 0.802377558 0.814029468 0.822094640 0.831615869 0.840487485 0.847555565 0.854845026 0.859599824 0.878254333 0.882097604 0.893196663 0.901515125 0.916367527 0.917853592 0.925110492 0.932031679 0.946080902 0.961517652 1.015295975 1.030183792 1.075132261 1.087966428 1.282789416</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="-5.77942653" y3="-1.57396683" z3="2.14588931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.26388704" y3="-1.5025858" z3="1.15833993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.20980834" y3="-0.7702599" z3="2.77811757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.06524469" y3="-2.54557461" z3="2.59782862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26275542" y3="-1.45010396" z3="2.01570565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.00795724" y3="-0.44987446" z3="1.61635302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.90661022" y3="-2.17478889" z3="1.26552555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4935685" y3="-1.69092506" z3="3.31741994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40260481" y3="-1.66302611" z3="3.10577078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.71134299" y3="-2.7080364" z3="3.70021072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.81988538" y3="-0.68206707" z3="4.420271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.90228129" y3="-0.71692939" z3="4.62240837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.58855056" y3="0.34193356" z3="4.09594329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.13771249" y3="-0.97607627" z3="5.73248521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69253694" y3="-0.16835379" z3="7.66294871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97800431" y3="-1.01170259" z3="8.31251179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64127864" y3="0.72549097" z3="8.31071585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30147182" y3="-0.41768003" z3="7.06618435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04508933" y3="0.4139371" z3="6.38557555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.33981905" y3="-1.33088501" z3="6.44540774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.80242505" y3="-0.56297666" z3="8.11617224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84672668" y3="0.35555094" z3="8.72997957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.77425573" y3="-0.62840707" z3="7.59717849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65534852" y3="-1.77859229" z3="9.03291621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57753058" y3="-2.69100579" z3="8.40842451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29568343" y3="-1.7156828" z3="9.59629847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81013334" y3="-1.92775638" z3="10.02129141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.67364425" y3="-2.82269329" z3="10.65987401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77896334" y3="-2.02864077" z3="9.49452184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88226186" y3="-1.04492982" z3="10.68778412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11168814" y3="-2.20985333" z3="6.11944565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.55706417" y3="-2.18317243" z3="7.17050049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7581202" y3="0.04061886" z3="6.61140428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85481436" y3="1.06021519" z3="6.22375772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10154852" y3="2.54625665" z3="6.9367357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.100248" y3="2.98676297" z3="7.09389343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79457859" y3="3.36764524" z3="6.6840866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.04308938" y3="1.88246002" z3="6.05574115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58027386" y3="1.80031506" z3="8.18018049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72768849" y3="2.52442213" z3="9.00058976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57741004" y3="1.36522272" z3="7.98044977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65113485" y3="0.69383726" z3="8.68522773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07200576" y3="0.25679802" z3="9.60740814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66600369" y3="1.09861515" z3="8.96921041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50486182" y3="-0.47369426" z3="7.7243788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18178855" y3="-1.61955154" z3="8.17251648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23093595" y3="-0.44095196" z3="6.87977143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7794,-1.574,2.1459;-6.2639,-1.5026,1.1583;-6.2098,-.7703,2.7781;-6.0652,-2.5456,2.5978;-4.2628,-1.4501,2.0157;-4.008,-.4499,1.6164;-3.9066,-2.1748,1.2655;-3.4936,-1.6909,3.3174;-2.4026,-1.663,3.1058;-3.7113,-2.708,3.7002;-3.8199,-.6821,4.4203;-4.9023,-.7169,4.6224;-3.5886,.3419,4.0959;-3.1377,-.9761,5.7325;-1.6925,-.1684,7.6629;-1.978,-1.0117,8.3125;-1.6413,.7255,8.3107;-.3015,-.4177,7.0662;-.0451,.4139,6.3856;-.3398,-1.3309,6.4454;.8024,-.563,8.1162;.8467,.3556,8.73;1.7743,-.6284,7.5972;.6553,-1.7786,9.0329;.5775,-2.691,8.4084;-.2957,-1.7157,9.5963;1.8101,-1.9278,10.0213;1.6736,-2.8227,10.6599;2.779,-2.0286,9.4945;1.8823,-1.0449,10.6878;-3.1117,-2.2099,6.1194;-3.5571,-2.1832,7.1705;-2.7581,.0406,6.6114;-2.8548,1.0602,6.2238;-5.1015,2.5463,6.9367;-4.1002,2.9868,7.0939;-5.7946,3.3676,6.6841;-5.0431,1.8825,6.0557;-5.5803,1.8003,8.1802;-5.7277,2.5244,9.0006;-6.5774,1.3652,7.9804;-4.6511,.6938,8.6852;-5.072,.2568,9.6074;-3.666,1.0986,8.9692;-4.5049,-.4737,7.7244;-4.1818,-1.6196,8.1725;-5.2309,-.441,6.8798;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260323684214</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">0.008789389821 0.002158053723 0.023010933350 0.008421670215</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="135">-0.121846459 -0.008781754 -0.000037721 0.000243632 0.000411592 0.000809292 0.001104871 0.001448996 0.001693695 0.001833259 0.003361104 0.004094224 0.005202134 0.005696977 0.006637240 0.006775985 0.007259234 0.008088256 0.010436015 0.011122970 0.012605395 0.014172757 0.015634708 0.018668450 0.019768619 0.020165044 0.023116186 0.024796849 0.027502856 0.031712059 0.032898859 0.036340504 0.040903784 0.041186578 0.044693477 0.046945532 0.050088713 0.050949443 0.052641133 0.052818297 0.053909757 0.054318644 0.054528397 0.057608666 0.058205338 0.062895079 0.066480486 0.068552592 0.070545186 0.072670613 0.074080047 0.075127300 0.078925471 0.080654289 0.081336382 0.085093621 0.090696941 0.091849615 0.093061868 0.102169870 0.105869226 0.109122573 0.110301142 0.110905075 0.114026524 0.115109011 0.117192771 0.120020444 0.120675343 0.124953413 0.129887625 0.135552961 0.139177396 0.140722046 0.150526780 0.160509480 0.166349779 0.171934859 0.178418049 0.181588807 0.189475567 0.193781232 0.198219255 0.204788413 0.210080359 0.212742602 0.224316385 0.228760648 0.238063867 0.261152875 0.274209108 0.294354691 0.305454658 0.326993405 0.359064755 0.387978814 0.400448652 0.446112466 0.505350395 0.525167481 0.551927774 0.597751295 0.623261958 0.629354320 0.687838618 0.745941499 0.758382250 0.766489953 0.771705956 0.787519858 0.788417142 0.794188253 0.802491203 0.815272948 0.827628347 0.833820370 0.840484539 0.847562149 0.854858275 0.859672960 0.878284948 0.882273004 0.893207009 0.901615946 0.916523147 0.918226662 0.925112368 0.934705465 0.946370891 0.962999979 1.015422226 1.030447847 1.075203049 1.087983283 1.282792001</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="-5.77317241" y3="-1.56965085" z3="2.14557492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.26205325" y3="-1.49941899" z3="1.15567221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.20849732" y3="-0.78244589" z3="2.77872082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.05181421" y3="-2.54239565" z3="2.58421997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.25409352" y3="-1.4423116" z3="2.0195704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.99971921" y3="-0.44034561" z3="1.62522995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.89515119" y3="-2.16878206" z3="1.26491172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48695974" y3="-1.69100036" z3="3.32197296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40733664" y3="-1.64907759" z3="3.12059207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.69633431" y3="-2.70430753" z3="3.69606006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.82051251" y3="-0.68444117" z3="4.42713435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.91514525" y3="-0.7150351" z3="4.63396692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.58613679" y3="0.34635127" z3="4.10238394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14052927" y3="-0.97536695" z3="5.74042785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69113302" y3="-0.16784779" z3="7.66887048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97557004" y3="-1.00824633" z3="8.32135151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.63690405" y3="0.72710733" z3="8.3141721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30332662" y3="-0.42177396" z3="7.06773598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04858037" y3="0.40962161" z3="6.38605968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.34612162" y3="-1.33549194" z3="6.44828351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.80458297" y3="-0.56866026" z3="8.1132529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85008584" y3="0.35097319" z3="8.73042771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.77979731" y3="-0.63341364" z3="7.59254499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65634875" y3="-1.78409929" z3="9.03124493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57877403" y3="-2.69512873" z3="8.40589862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29273117" y3="-1.71905761" z3="9.59507458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8145815" y3="-1.93764754" z3="10.0145652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68571348" y3="-2.82312955" z3="10.65690631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77164337" y3="-2.04950385" z3="9.4821366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90291978" y3="-1.05740193" z3="10.66800847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11914417" y3="-2.20808972" z3="6.12953113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.5607514" y3="-2.17943652" z3="7.1810341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.75836532" y3="0.0418448" z3="6.61878932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85404824" y3="1.06229147" z3="6.23232881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11741121" y3="2.53905785" z3="6.9225102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11881348" y3="2.98842469" z3="7.07088473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.81758952" y3="3.35241645" z3="6.66363178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.05756763" y3="1.86648364" z3="6.04840688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5875523" y3="1.80242888" z3="8.17544018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73533402" y3="2.53349229" z3="8.99037864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58374911" y3="1.35990417" z3="7.98357522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65087304" y3="0.70463694" z3="8.68576247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06507431" y3="0.27317222" z3="9.61361253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66619807" y3="1.11637415" z3="8.96114817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50471552" y3="-0.4687279" z3="7.73206545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18167266" y3="-1.61267686" z3="8.18499004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23124857" y3="-0.44033089" z3="6.8882905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7732,-1.5697,2.1456;-6.2621,-1.4994,1.1557;-6.2085,-.7824,2.7787;-6.0518,-2.5424,2.5842;-4.2541,-1.4423,2.0196;-3.9997,-.4403,1.6252;-3.8952,-2.1688,1.2649;-3.487,-1.691,3.322;-2.4073,-1.6491,3.1206;-3.6963,-2.7043,3.6961;-3.8205,-.6844,4.4271;-4.9151,-.715,4.634;-3.5861,.3464,4.1024;-3.1405,-.9754,5.7404;-1.6911,-.1678,7.6689;-1.9756,-1.0082,8.3214;-1.6369,.7271,8.3142;-.3033,-.4218,7.0677;-.0486,.4096,6.3861;-.3461,-1.3355,6.4483;.8046,-.5687,8.1133;.8501,.351,8.7304;1.7798,-.6334,7.5925;.6563,-1.7841,9.0312;.5788,-2.6951,8.4059;-.2927,-1.7191,9.5951;1.8146,-1.9376,10.0146;1.6857,-2.8231,10.6569;2.7716,-2.0495,9.4821;1.9029,-1.0574,10.668;-3.1191,-2.2081,6.1295;-3.5608,-2.1794,7.181;-2.7584,.0418,6.6188;-2.854,1.0623,6.2323;-5.1174,2.5391,6.9225;-4.1188,2.9884,7.0709;-5.8176,3.3524,6.6636;-5.0576,1.8665,6.0484;-5.5876,1.8024,8.1754;-5.7353,2.5335,8.9904;-6.5837,1.3599,7.9836;-4.6509,.7046,8.6858;-5.0651,.2732,9.6136;-3.6662,1.1164,8.9611;-4.5047,-.4687,7.7321;-4.1817,-1.6127,8.185;-5.2312,-.4403,6.8883;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260374691001</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">0.007546598737 0.001869518318 0.020422719407 0.008421146342</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="135">-0.121849082 -0.007238040 0.000022594 0.000244108 0.000445854 0.000812260 0.001413958 0.001471473 0.001823422 0.001867610 0.003383002 0.004102604 0.005201592 0.005742333 0.006774336 0.007161780 0.007297113 0.008077092 0.010439643 0.011111500 0.012526947 0.014259406 0.015641508 0.018724814 0.019795328 0.020199957 0.023199287 0.024823011 0.027518110 0.032661904 0.033524749 0.036440498 0.041009771 0.041780523 0.044710241 0.046948363 0.050102525 0.051165269 0.052656747 0.052826095 0.054009863 0.054335334 0.055325961 0.057698018 0.058238643 0.062903938 0.066477359 0.068583452 0.071001782 0.072820392 0.074186839 0.075136982 0.078949291 0.080688735 0.081341014 0.085319488 0.090713136 0.092437086 0.093063243 0.102231620 0.108904649 0.109728903 0.110486001 0.111123628 0.114057185 0.115216846 0.117287531 0.120033534 0.121073048 0.125172073 0.130648711 0.135719397 0.139196767 0.140722807 0.150526265 0.160539656 0.166390912 0.172245570 0.178564295 0.181622701 0.190156069 0.194157452 0.198548774 0.204785765 0.211045673 0.212752695 0.224457392 0.229266613 0.238842175 0.261174234 0.276076844 0.294366720 0.305523856 0.327033970 0.359741829 0.388065121 0.400440388 0.446232690 0.509737488 0.525666957 0.552581421 0.599514482 0.623277380 0.629467071 0.687981466 0.747873908 0.758661782 0.768786449 0.773342836 0.787843821 0.788740461 0.794188521 0.802655507 0.815323297 0.831598739 0.836496602 0.840488532 0.847791429 0.855294983 0.859698086 0.878386078 0.882279675 0.893265975 0.901878139 0.916627327 0.919225453 0.925114607 0.937788750 0.947283532 0.964045515 1.015420737 1.030984908 1.075435886 1.088015233 1.282822796</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="-5.76290547" y3="-1.5728503" z3="2.13750519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.24444717" y3="-1.49287907" z3="1.14918402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.20409838" y3="-0.7830338" z3="2.77582125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.04229595" y3="-2.55091741" z3="2.5708359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.24385251" y3="-1.43732332" z3="2.02333408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.99273418" y3="-0.43165367" z3="1.63550016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.87472847" y3="-2.15321412" z3="1.27057047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48256711" y3="-1.68388901" z3="3.32947017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39190182" y3="-1.64391954" z3="3.13130762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.69391519" y3="-2.70452952" z3="3.6990396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.82902779" y3="-0.68609171" z3="4.43464457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.91458441" y3="-0.73410815" z3="4.63300905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.60594107" y3="0.3447771" z3="4.11439381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.1494559" y3="-0.97680454" z3="5.74824967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69330985" y3="-0.16985083" z3="7.66980968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97924814" y3="-1.0108571" z3="8.32316047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.63671106" y3="0.72533454" z3="8.31719322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30564559" y3="-0.42434418" z3="7.06498485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04793207" y3="0.40908581" z3="6.38390002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.34993251" y3="-1.33786101" z3="6.44047246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.80417973" y3="-0.57304223" z3="8.11069962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85037494" y3="0.34545158" z3="8.73248353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.77837209" y3="-0.63454977" z3="7.58656507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.657504" y3="-1.79183333" z3="9.02584835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56421666" y3="-2.70097742" z3="8.40981974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27813663" y3="-1.71645813" z3="9.59969484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82176517" y3="-1.94767842" z3="9.99900768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.6918475" y3="-2.83299769" z3="10.64429707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78678606" y3="-2.05609105" z3="9.46524713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90414666" y3="-1.06297598" z3="10.66334164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13015169" y3="-2.20873625" z3="6.14012654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.56602911" y3="-2.17545442" z3="7.19262894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76261226" y3="0.04135602" z3="6.62234181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85622118" y3="1.0597747" z3="6.23297883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.13107067" y3="2.53352219" z3="6.91307454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13337799" y3="2.98501666" z3="7.0505245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.8330687" y3="3.34287705" z3="6.65021663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07584089" y3="1.85353258" z3="6.04623851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59104275" y3="1.80834989" z3="8.17548241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73255196" y3="2.5460972" z3="8.98330245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58726998" y3="1.36453875" z3="7.99543295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64948864" y3="0.71625635" z3="8.68860637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05820909" y3="0.28901228" z3="9.62136171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6644538" y3="1.13327832" z3="8.95649564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50558032" y3="-0.46227071" z3="7.74039182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18203532" y3="-1.60437603" z3="8.19763371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2343012" y3="-0.437355" z3="6.89912355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7629,-1.5729,2.1375;-6.2444,-1.4929,1.1492;-6.2041,-.783,2.7758;-6.0423,-2.5509,2.5708;-4.2439,-1.4373,2.0233;-3.9927,-.4317,1.6355;-3.8747,-2.1532,1.2706;-3.4826,-1.6839,3.3295;-2.3919,-1.6439,3.1313;-3.6939,-2.7045,3.699;-3.829,-.6861,4.4346;-4.9146,-.7341,4.633;-3.6059,.3448,4.1144;-3.1495,-.9768,5.7482;-1.6933,-.1699,7.6698;-1.9792,-1.0109,8.3232;-1.6367,.7253,8.3172;-.3056,-.4243,7.065;-.0479,.4091,6.3839;-.3499,-1.3379,6.4405;.8042,-.573,8.1107;.8504,.3455,8.7325;1.7784,-.6345,7.5866;.6575,-1.7918,9.0258;.5642,-2.701,8.4098;-.2781,-1.7165,9.5997;1.8218,-1.9477,9.999;1.6918,-2.833,10.6443;2.7868,-2.0561,9.4652;1.9041,-1.063,10.6633;-3.1302,-2.2087,6.1401;-3.566,-2.1755,7.1926;-2.7626,.0414,6.6223;-2.8562,1.0598,6.233;-5.1311,2.5335,6.9131;-4.1334,2.985,7.0505;-5.8331,3.3429,6.6502;-5.0758,1.8535,6.0462;-5.591,1.8083,8.1755;-5.7326,2.5461,8.9833;-6.5873,1.3645,7.9954;-4.6495,.7163,8.6886;-5.0582,.289,9.6214;-3.6645,1.1333,8.9565;-4.5056,-.4623,7.7404;-4.182,-1.6044,8.1976;-5.2343,-.4374,6.8991;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260421647552</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">0.009802359163 0.001663484401 0.024502424072 0.008421957122</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="135">-0.121849890 -0.006089629 0.000064316 0.000262137 0.000445435 0.000814335 0.001402112 0.001473148 0.001814185 0.002019074 0.003390272 0.004130469 0.005201367 0.005782525 0.006791319 0.007244500 0.007316409 0.008073540 0.010462114 0.011145573 0.012783952 0.014266775 0.015642073 0.018843042 0.019807387 0.020206211 0.023499488 0.024899026 0.027595844 0.032837486 0.035728258 0.037243924 0.041019301 0.042315659 0.044728348 0.046959508 0.050137308 0.051257124 0.052716833 0.052825140 0.054010489 0.054342848 0.056033451 0.057879547 0.058238176 0.062904364 0.066541027 0.068699063 0.070972161 0.072850082 0.074220743 0.075142296 0.078959161 0.080721304 0.081372690 0.085511908 0.090796597 0.092521947 0.093152797 0.102243181 0.108993000 0.110091856 0.110760712 0.112548968 0.114066879 0.115506328 0.117500191 0.120052731 0.121227312 0.125868564 0.130928719 0.135776512 0.139194889 0.140787306 0.150564847 0.160609152 0.166424611 0.172573644 0.178804051 0.181633457 0.190122621 0.194397033 0.198550184 0.204930256 0.211354813 0.212946983 0.224988351 0.229352016 0.239140785 0.261229896 0.277372094 0.294371271 0.305549765 0.327060748 0.359740173 0.388063444 0.400565817 0.446240632 0.511486291 0.525891141 0.553978459 0.607162574 0.623677913 0.629470323 0.687980940 0.750220418 0.758939993 0.769325644 0.773684329 0.787844431 0.788951135 0.794189804 0.803387055 0.815343298 0.833951641 0.837757224 0.840703965 0.847884975 0.855833953 0.859871647 0.878660294 0.882289649 0.893392038 0.901987280 0.916626261 0.919512269 0.925163293 0.939323146 0.948643459 0.964323848 1.015421863 1.031579512 1.075637694 1.088021598 1.282829163</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="-5.74978942" y3="-1.57659837" z3="2.12880025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.21994475" y3="-1.49610464" z3="1.13579915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.20337673" y3="-0.79809123" z3="2.76378562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.0246731" y3="-2.55861235" z3="2.55650894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23150491" y3="-1.43035808" z3="2.02567439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.98474894" y3="-0.42123814" z3="1.64458984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.85255765" y3="-2.14428011" z3="1.27072132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47862153" y3="-1.68259828" z3="3.33438117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39367893" y3="-1.62781339" z3="3.14687136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.68069165" y3="-2.7035154" z3="3.69748686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.83970472" y3="-0.6921759" z3="4.44314322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.93116386" y3="-0.74861086" z3="4.63951767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.62375151" y3="0.34389799" z3="4.12721874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15779604" y3="-0.98002796" z3="5.755871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69563965" y3="-0.16969871" z3="7.67156461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.980556" y3="-1.01104232" z3="8.3249011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.63695055" y3="0.72535017" z3="8.31826096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.30896338" y3="-0.42514076" z3="7.06462171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.05305792" y3="0.40469357" z3="6.38095019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35613757" y3="-1.33892137" z3="6.4435925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.80362128" y3="-0.57454139" z3="8.1066246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85909763" y3="0.34406865" z3="8.71898351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.76996925" y3="-0.64563346" z3="7.5777605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65841737" y3="-1.79076538" z3="9.0243141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57074411" y3="-2.70288166" z3="8.39395147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28986812" y3="-1.72666642" z3="9.59896242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82663269" y3="-1.94932567" z3="9.99573072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69551976" y3="-2.84050292" z3="10.63726497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77931121" y3="-2.06479236" z3="9.4520627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92301374" y3="-1.06820476" z3="10.65175453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.13825202" y3="-2.21110015" z3="6.15058447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57330916" y3="-2.17285543" z3="7.20553048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.76762788" y3="0.04038484" z3="6.62657232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86097864" y3="1.05807019" z3="6.23420065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.1393075" y3="2.53154203" z3="6.90859835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14137404" y3="2.9888818" z3="7.03929718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84636217" y3="3.33662486" z3="6.64279322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08376374" y3="1.84382887" z3="6.04563145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59147123" y3="1.81552342" z3="8.17897347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72792343" y3="2.55927232" z3="8.98313512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58936341" y3="1.37050445" z3="8.00846238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64701793" y3="0.72633734" z3="8.6927359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05111103" y3="0.30345683" z3="9.62927609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66113695" y3="1.14520987" z3="8.95384074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5071876" y3="-0.45600423" z3="7.74775738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.18615404" y3="-1.59765306" z3="8.20861698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23829339" y3="-0.43255515" z3="6.90767552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7498,-1.5766,2.1288;-6.2199,-1.4961,1.1358;-6.2034,-.7981,2.7638;-6.0247,-2.5586,2.5565;-4.2315,-1.4304,2.0257;-3.9847,-.4212,1.6446;-3.8526,-2.1443,1.2707;-3.4786,-1.6826,3.3344;-2.3937,-1.6278,3.1469;-3.6807,-2.7035,3.6975;-3.8397,-.6922,4.4431;-4.9312,-.7486,4.6395;-3.6238,.3439,4.1272;-3.1578,-.98,5.7559;-1.6956,-.1697,7.6716;-1.9806,-1.011,8.3249;-1.637,.7254,8.3183;-.309,-.4251,7.0646;-.0531,.4047,6.381;-.3561,-1.3389,6.4436;.8036,-.5745,8.1066;.8591,.3441,8.719;1.77,-.6456,7.5778;.6584,-1.7908,9.0243;.5707,-2.7029,8.394;-.2899,-1.7267,9.599;1.8266,-1.9493,9.9957;1.6955,-2.8405,10.6373;2.7793,-2.0648,9.4521;1.923,-1.0682,10.6518;-3.1383,-2.2111,6.1506;-3.5733,-2.1729,7.2055;-2.7676,.0404,6.6266;-2.861,1.0581,6.2342;-5.1393,2.5315,6.9086;-4.1414,2.9889,7.0393;-5.8464,3.3366,6.6428;-5.0838,1.8438,6.0456;-5.5915,1.8155,8.179;-5.7279,2.5593,8.9831;-6.5894,1.3705,8.0085;-4.647,.7263,8.6927;-5.0511,.3035,9.6293;-3.6611,1.1452,8.9538;-4.5072,-.456,7.7478;-4.1862,-1.5977,8.2086;-5.2383,-.4326,6.9077;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260469249984</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">0.009203469095 0.001540523621 0.022567862069 0.008421228491</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="135">-0.121877702 -0.005762776 0.000097068 0.000267859 0.000446989 0.000828534 0.001429865 0.001603724 0.001924679 0.002483798 0.003434008 0.004130090 0.005207922 0.005796304 0.006820278 0.007243743 0.007427949 0.008078919 0.010452806 0.011156720 0.012863456 0.014359824 0.015653870 0.018881582 0.019883872 0.020351629 0.023788827 0.025271559 0.027664154 0.032893450 0.036259876 0.039571965 0.041046517 0.043072713 0.044737564 0.046985700 0.050135217 0.051370399 0.052785125 0.052847909 0.054010779 0.054600570 0.056279227 0.057848290 0.058248664 0.062930212 0.066647073 0.068709152 0.071021349 0.072859552 0.074219705 0.075164227 0.078984696 0.080746728 0.081367904 0.085527204 0.091008559 0.092602335 0.093693783 0.102268082 0.109014237 0.110157405 0.110758634 0.112976303 0.114189140 0.115698866 0.117771698 0.120154943 0.121327845 0.126659742 0.131028786 0.135829610 0.139199653 0.140984358 0.150583680 0.160647339 0.166423588 0.172797970 0.178934090 0.181751102 0.190204792 0.194443314 0.198563363 0.205180531 0.211390627 0.213544898 0.225892476 0.229438949 0.239306311 0.261245813 0.277744585 0.294377851 0.305551066 0.327089214 0.359752999 0.388126761 0.400662299 0.446259681 0.511645914 0.525891851 0.554575793 0.616006371 0.624453272 0.630016520 0.688017004 0.753542434 0.759310767 0.769322215 0.773743683 0.787993859 0.788955666 0.794190778 0.804706925 0.815388724 0.836621132 0.838040483 0.840795069 0.847890119 0.855888204 0.860413032 0.878941184 0.882301074 0.893403656 0.902026737 0.916626726 0.919930063 0.925175251 0.939735120 0.949464302 0.964329191 1.015424485 1.031629437 1.075659393 1.088071765 1.282831668</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="-5.73650612" y3="-1.58710863" z3="2.11741362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.20961272" y3="-1.50737552" z3="1.12101613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19676225" y3="-0.81338257" z3="2.76018875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.00528116" y3="-2.57283923" z3="2.53626442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.21970392" y3="-1.42670312" z3="2.02241096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9783558" y3="-0.41360142" z3="1.64857131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.83041927" y3="-2.13092642" z3="1.26601455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47297731" y3="-1.67583642" z3="3.33630603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38420581" y3="-1.61297723" z3="3.1528201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67135816" y3="-2.7017238" z3="3.6944759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.84824347" y3="-0.69196229" z3="4.45019565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.93594283" y3="-0.7659452" z3="4.64454851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.64624156" y3="0.34526317" z3="4.13905654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16476719" y3="-0.97883276" z3="5.76223725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69664871" y3="-0.16863704" z3="7.67416353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9792166" y3="-1.00503946" z3="8.33213905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.63303612" y3="0.72840154" z3="8.3148439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.31608375" y3="-0.43145531" z3="7.06162151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0630994" y3="0.39644659" z3="6.37508995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36920405" y3="-1.34673681" z3="6.4463453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.80025722" y3="-0.58185825" z3="8.09663835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85652651" y3="0.33927058" z3="8.71290916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.7708609" y3="-0.65182433" z3="7.56685094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65489589" y3="-1.79361639" z3="9.01919521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54817624" y3="-2.70362207" z3="8.4084693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27338763" y3="-1.7087391" z3="9.60229126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82828468" y3="-1.95804975" z3="9.98173493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69758484" y3="-2.83752365" z3="10.63251201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78175279" y3="-2.08075205" z3="9.43672646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.932472" y3="-1.073758" z3="10.6359964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.14641609" y3="-2.21016894" z3="6.15779461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.58096353" y3="-2.17226294" z3="7.21371828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77109131" y3="0.0412844" z3="6.63160702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8649621" y3="1.06002503" z3="6.23976042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14331562" y3="2.53298286" z3="6.90913542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14598375" y3="2.99244791" z3="7.03373958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.85322421" y3="3.33486682" z3="6.64157385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08951113" y3="1.8409332" z3="6.04981765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59173457" y3="1.8211975" z3="8.18415322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72681042" y3="2.56799949" z3="8.98745438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59073429" y3="1.37386383" z3="8.01766513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64509696" y3="0.73366943" z3="8.69783091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04495654" y3="0.31464698" z3="9.63753658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65784521" y3="1.1524483" z3="8.95264343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51057657" y3="-0.45144165" z3="7.75634639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.19070809" y3="-1.59302679" z3="8.21822016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24331088" y3="-0.42868322" z3="6.91730783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7365,-1.5871,2.1174;-6.2096,-1.5074,1.121;-6.1968,-.8134,2.7602;-6.0053,-2.5728,2.5363;-4.2197,-1.4267,2.0224;-3.9784,-.4136,1.6486;-3.8304,-2.1309,1.266;-3.473,-1.6758,3.3363;-2.3842,-1.613,3.1528;-3.6714,-2.7017,3.6945;-3.8482,-.692,4.4502;-4.9359,-.7659,4.6445;-3.6462,.3453,4.1391;-3.1648,-.9788,5.7622;-1.6966,-.1686,7.6742;-1.9792,-1.005,8.3321;-1.633,.7284,8.3148;-.3161,-.4315,7.0616;-.0631,.3964,6.3751;-.3692,-1.3467,6.4463;.8003,-.5819,8.0966;.8565,.3393,8.7129;1.7709,-.6518,7.5669;.6549,-1.7936,9.0192;.5482,-2.7036,8.4085;-.2734,-1.7087,9.6023;1.8283,-1.958,9.9817;1.6976,-2.8375,10.6325;2.7818,-2.0808,9.4367;1.9325,-1.0738,10.636;-3.1464,-2.2102,6.1578;-3.581,-2.1723,7.2137;-2.7711,.0413,6.6316;-2.865,1.06,6.2398;-5.1433,2.533,6.9091;-4.146,2.9924,7.0337;-5.8532,3.3349,6.6416;-5.0895,1.8409,6.0498;-5.5917,1.8212,8.1842;-5.7268,2.568,8.9875;-6.5907,1.3739,8.0177;-4.6451,.7337,8.6978;-5.045,.3146,9.6375;-3.6578,1.1524,8.9526;-4.5106,-.4514,7.7563;-4.1907,-1.593,8.2182;-5.2433,-.4287,6.9173;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260536008228</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">0.005650846722 0.001324278620 0.024348675652 0.008421624182</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="135">-0.121872861 -0.004243635 0.000119661 0.000302043 0.000457918 0.000838993 0.001459694 0.001620766 0.001973846 0.003043543 0.003842130 0.004203364 0.005234929 0.005798043 0.006819450 0.007266188 0.007817601 0.008193132 0.010528450 0.011186343 0.012860571 0.014413620 0.015719618 0.018882633 0.019892369 0.020519107 0.023858280 0.025598871 0.027670455 0.032910218 0.036412435 0.040385929 0.041140142 0.043824876 0.044736197 0.046980882 0.050150586 0.051555994 0.052789574 0.052897838 0.054022759 0.055008760 0.056279392 0.057926488 0.058296220 0.062923232 0.066744684 0.068719947 0.071047103 0.072918052 0.074292433 0.075234414 0.078989206 0.080764196 0.081373376 0.085546335 0.091091271 0.092603582 0.094461029 0.102287857 0.109017395 0.110314364 0.110762318 0.112959981 0.114238259 0.115857326 0.117980512 0.120234984 0.121451601 0.126893604 0.131066799 0.135904444 0.139203031 0.141262713 0.150600456 0.160673170 0.166425952 0.173049552 0.178937853 0.181838497 0.190214154 0.194459758 0.198572578 0.205239664 0.211928838 0.214457607 0.226278559 0.229462372 0.240955403 0.261413814 0.278018442 0.294415739 0.305579761 0.327222145 0.359895611 0.388250195 0.400697236 0.446310322 0.511719739 0.525943431 0.554747750 0.618763075 0.625283994 0.632509748 0.688177581 0.755338824 0.760563997 0.769711971 0.773779688 0.788007577 0.789351971 0.794214502 0.805984117 0.816160081 0.837627808 0.838635462 0.841171871 0.847892218 0.855944484 0.861241989 0.879043614 0.882391005 0.893410585 0.902130443 0.916643579 0.920774818 0.925211896 0.939862481 0.949695597 0.964651162 1.015433526 1.031839447 1.075695750 1.088074238 1.282837178</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="-5.72482899" y3="-1.59744773" z3="2.1063725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.18526404" y3="-1.51402361" z3="1.1087449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.198086" y3="-0.8335937" z3="2.74565157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.98953486" y3="-2.58893491" z3="2.51899959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.20695241" y3="-1.42469464" z3="2.02271293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9725608" y3="-0.40786538" z3="1.6542716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.80688999" y3="-2.1215113" z3="1.26462131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46539402" y3="-1.67236284" z3="3.3399991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37684062" y3="-1.59731778" z3="3.16483221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.65535554" y3="-2.70161621" z3="3.69008089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.85952331" y3="-0.70151438" z3="4.45295806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.94866547" y3="-0.78913361" z3="4.6432232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.6659122" y3="0.34223239" z3="4.1438823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.17727234" y3="-0.98295756" z3="5.76619914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.70195413" y3="-0.17046284" z3="7.67080728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98572987" y3="-1.0071322" z3="8.33048917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.63666315" y3="0.72771676" z3="8.31351155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.32009965" y3="-0.43322992" z3="7.05630159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06472343" y3="0.39580141" z3="6.36907221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37325644" y3="-1.34949331" z3="6.43587976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79804878" y3="-0.58167623" z3="8.09323254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85678208" y3="0.34033621" z3="8.70557428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.76514069" y3="-0.65498404" z3="7.56017369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65192571" y3="-1.79323378" z3="9.01806816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54585428" y3="-2.70699867" z3="8.39741514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28476536" y3="-1.71223881" z3="9.60349969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82942369" y3="-1.95669671" z3="9.97555343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69777815" y3="-2.84004214" z3="10.62577403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77918634" y3="-2.08255536" z3="9.42407797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.93767165" y3="-1.07094989" z3="10.62950851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.16205612" y3="-2.21161173" z3="6.16667126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.5897721" y3="-2.16926057" z3="7.22215779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77841187" y3="0.03925153" z3="6.63019654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87032277" y3="1.05592491" z3="6.23525762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14329297" y3="2.53681126" z3="6.91540513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.14359186" y3="2.98700547" z3="7.03253795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84606461" y3="3.34349081" z3="6.65053058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.10125708" y3="1.84504896" z3="6.05831515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58739217" y3="1.83028029" z3="8.19383695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.71198435" y3="2.57835004" z3="8.99450583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58836876" y3="1.3899867" z3="8.035144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64301691" y3="0.73996253" z3="8.70482283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04046707" y3="0.32264321" z3="9.64648746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65364692" y3="1.15633559" z3="8.95589516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5147715" y3="-0.44669121" z3="7.76464147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.19343341" y3="-1.58745516" z3="8.22726425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25117231" y3="-0.42415452" z3="6.93019357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7248,-1.5974,2.1064;-6.1853,-1.514,1.1087;-6.1981,-.8336,2.7457;-5.9895,-2.5889,2.519;-4.207,-1.4247,2.0227;-3.9726,-.4079,1.6543;-3.8069,-2.1215,1.2646;-3.4654,-1.6724,3.34;-2.3768,-1.5973,3.1648;-3.6554,-2.7016,3.6901;-3.8595,-.7015,4.453;-4.9487,-.7891,4.6432;-3.6659,.3422,4.1439;-3.1773,-.983,5.7662;-1.702,-.1705,7.6708;-1.9857,-1.0071,8.3305;-1.6367,.7277,8.3135;-.3201,-.4332,7.0563;-.0647,.3958,6.3691;-.3733,-1.3495,6.4359;.798,-.5817,8.0932;.8568,.3403,8.7056;1.7651,-.655,7.5602;.6519,-1.7932,9.0181;.5459,-2.707,8.3974;-.2848,-1.7122,9.6035;1.8294,-1.9567,9.9756;1.6978,-2.84,10.6258;2.7792,-2.0826,9.4241;1.9377,-1.0709,10.6295;-3.1621,-2.2116,6.1667;-3.5898,-2.1693,7.2222;-2.7784,.0393,6.6302;-2.8703,1.0559,6.2353;-5.1433,2.5368,6.9154;-4.1436,2.987,7.0325;-5.8461,3.3435,6.6505;-5.1013,1.845,6.0583;-5.5874,1.8303,8.1938;-5.712,2.5784,8.9945;-6.5884,1.39,8.0351;-4.643,.74,8.7048;-5.0405,.3226,9.6465;-3.6536,1.1563,8.9559;-4.5148,-.4467,7.7646;-4.1934,-1.5875,8.2273;-5.2512,-.4242,6.9302;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260620227828</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">0.004571466122 0.001045041743 0.026945552243 0.008420933030</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="135">-0.121884047 -0.003040497 0.000142754 0.000288350 0.000465464 0.000890165 0.001559208 0.001705520 0.001980335 0.003118750 0.003908207 0.004867260 0.005325181 0.005818755 0.006865568 0.007294697 0.007903000 0.008651282 0.010773530 0.011264546 0.012858560 0.014441276 0.015806861 0.018885738 0.019899262 0.020585279 0.023854763 0.025711078 0.027694885 0.032918578 0.036465069 0.040445567 0.041170545 0.043964547 0.044737442 0.046999493 0.050170234 0.051651946 0.052791693 0.052903081 0.054041176 0.055176502 0.056309485 0.057976832 0.058286736 0.062949912 0.066783247 0.068723336 0.071064243 0.072920872 0.074332179 0.075276949 0.079012672 0.080794049 0.081411079 0.085546815 0.091088138 0.092604404 0.094633044 0.102308474 0.109022380 0.110529835 0.110766337 0.113130006 0.114239968 0.116018433 0.118225897 0.120324477 0.121698382 0.126903813 0.131076899 0.135922745 0.139233416 0.141329905 0.150681817 0.160675478 0.166435387 0.173383441 0.178954933 0.181853642 0.190279706 0.194545081 0.198681336 0.205267305 0.212246500 0.215817380 0.226299781 0.229517219 0.242778780 0.261958131 0.278073104 0.294831630 0.305706979 0.327239679 0.360175350 0.388289257 0.401182805 0.446348852 0.511854681 0.525942959 0.554776147 0.618767515 0.625402860 0.633312497 0.688179427 0.755487485 0.760915637 0.769899185 0.773811087 0.788069666 0.789770749 0.794265761 0.806719115 0.818067667 0.837672425 0.839008404 0.841377574 0.847905034 0.856130989 0.861923267 0.879073272 0.882409914 0.893474629 0.902465712 0.916643703 0.921441725 0.925699329 0.939923633 0.949697265 0.965224185 1.015437751 1.032727218 1.075825290 1.088074466 1.282854882</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="-5.71165861" y3="-1.60775975" z3="2.09272984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.17141149" y3="-1.5202094" z3="1.09306117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19278886" y3="-0.8480845" z3="2.73681924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.96969406" y3="-2.60270353" z3="2.49554296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1961368" y3="-1.42255675" z3="2.02112982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96685801" y3="-0.40195409" z3="1.65912652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.78388271" y3="-2.11568034" z3="1.2652697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46215161" y3="-1.67367587" z3="3.34070872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3733492" y3="-1.58894811" z3="3.17452065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.64495812" y3="-2.70589113" z3="3.6852889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.87082042" y3="-0.70574975" z3="4.45733501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.95758408" y3="-0.80931625" z3="4.64382534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.69285775" y3="0.33784763" z3="4.15449566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.18505669" y3="-0.98622483" z3="5.76947669">
                           <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>
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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="0.79415828" y3="-0.58413242" z3="8.08473723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a22" x3="0.8615431" y3="0.33973877" z3="8.68929897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64703318" y3="-1.78900294" z3="9.01609884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52926472" y3="-2.70323279" z3="8.40727758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2800675" y3="-1.69710881" z3="9.60729504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82881815" y3="-1.95642666" z3="9.96782704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94847124" y3="-1.06840516" z3="10.61171433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.16635942" y3="-2.21564434" z3="6.17080483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.59647934" y3="-2.16946984" z3="7.2278126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78476461" y3="0.03809697" z3="6.63115919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13736061" y3="3.00569841" z3="7.04856525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.84924995" y3="3.3485591" z3="6.66024346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08590803" y3="1.85018762" z3="6.06440552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58358683" y3="1.83623639" z3="8.20301393">
                           <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="a41" x3="-6.58674949" y3="1.39664908" z3="8.04382746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.64135522" y3="0.74247671" z3="8.71109778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0393913" y3="0.32506875" z3="9.65291212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65017294" y3="1.1557792" z3="8.96174286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51839437" y3="-0.44437954" z3="7.7687674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.20061123" y3="-1.58602765" z3="8.23159597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25686758" y3="-0.41924909" z3="6.93494981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7117,-1.6078,2.0927;-6.1714,-1.5202,1.0931;-6.1928,-.8481,2.7368;-5.9697,-2.6027,2.4955;-4.1961,-1.4226,2.0211;-3.9669,-.402,1.6591;-3.7839,-2.1157,1.2653;-3.4622,-1.6737,3.3407;-2.3733,-1.5889,3.1745;-3.645,-2.7059,3.6853;-3.8708,-.7057,4.4573;-4.9576,-.8093,4.6438;-3.6929,.3378,4.1545;-3.1851,-.9862,5.7695;-1.7057,-.17,7.6689;-1.9883,-1.0065,8.3293;-1.6384,.7285,8.3096;-.3259,-.435,7.0518;-.0727,.3898,6.3614;-.3825,-1.3521,6.4379;.7942,-.5841,8.0847;.8615,.3397,8.6893;1.7567,-.6669,7.5493;.647,-1.789,9.0161;.5293,-2.7032,8.4073;-.2801,-1.6971,9.6073;1.8288,-1.9564,9.9678;1.6964,-2.8328,10.6249;2.7729,-2.0931,9.4123;1.9485,-1.0684,10.6117;-3.1664,-2.2156,6.1708;-3.5965,-2.1695,7.2278;-2.7848,.0381,6.6312;-2.8772,1.0537,6.2335;-5.138,2.5448,6.9255;-4.1374,3.0057,7.0486;-5.8492,3.3486,6.6602;-5.0859,1.8502,6.0644;-5.5836,1.8362,8.203;-5.7073,2.5845,9.0065;-6.5867,1.3966,8.0438;-4.6414,.7425,8.7111;-5.0394,.3251,9.6529;-3.6502,1.1558,8.9617;-4.5184,-.4444,7.7688;-4.2006,-1.586,8.2316;-5.2569,-.4192,6.9349;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260673876441</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">0.004059905037 0.001108374231 0.022357279340 0.008421338723</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="135">-0.121884761 -0.003599891 0.000149161 0.000288720 0.000465371 0.000889371 0.001561129 0.001978743 0.002062632 0.003119958 0.003931031 0.005208054 0.005808937 0.006092132 0.006993605 0.007450872 0.007935946 0.009199427 0.011088605 0.011445122 0.012946758 0.014459808 0.015818870 0.018918971 0.019927209 0.020591149 0.023905816 0.025704300 0.027770773 0.033147215 0.036468888 0.040448222 0.041170668 0.043961649 0.044742301 0.047020411 0.050168536 0.051708081 0.052794742 0.052909938 0.054064549 0.055161737 0.056355496 0.057977091 0.058288704 0.062991872 0.066808466 0.068764359 0.071061073 0.072949629 0.074350663 0.075332433 0.079021248 0.080818669 0.081430378 0.085547485 0.091106735 0.092673728 0.094624066 0.102308925 0.109052294 0.110671373 0.110772774 0.113394350 0.114248236 0.116156942 0.118541333 0.120349245 0.122113998 0.126903736 0.131077938 0.135922726 0.139252316 0.141326717 0.150740988 0.160676972 0.166490272 0.173738124 0.178993312 0.181887296 0.190430000 0.194730452 0.198690429 0.205508177 0.212264010 0.216808250 0.226383679 0.229531917 0.243562038 0.262367242 0.278225190 0.295677950 0.305928388 0.327354099 0.360203645 0.388404295 0.402043302 0.446366947 0.511953409 0.526345926 0.554807191 0.619409508 0.625529458 0.633302953 0.688243156 0.755754148 0.760971070 0.769902472 0.774004027 0.788459055 0.789928268 0.794337034 0.806926594 0.819180506 0.837828507 0.839019967 0.841656475 0.848045008 0.856285066 0.862331555 0.879283928 0.882436804 0.893587338 0.902856827 0.916664328 0.921500126 0.926045598 0.939965095 0.949728704 0.966390829 1.015475490 1.033741792 1.075951338 1.088077527 1.282901023</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="-5.70004246" y3="-1.61970273" z3="2.08197877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.15117331" y3="-1.53490959" z3="1.07894001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19182795" y3="-0.87044178" z3="2.7249251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.9536361" y3="-2.61920667" z3="2.48271533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.18559138" y3="-1.42127695" z3="2.0174645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.96397713" y3="-0.39795616" z3="1.66073242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.76433772" y3="-2.1051742" z3="1.25953635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45709856" y3="-1.6669178" z3="3.34205568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36795975" y3="-1.57014679" z3="3.17979825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63235005" y3="-2.70279263" z3="3.68275811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.88118118" y3="-0.71362588" z3="4.46079117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.96847054" y3="-0.83083161" z3="4.64524249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71140485" y3="0.3363504" z3="4.15968277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.19346291" y3="-0.98846296" z3="5.77240445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.70866174" y3="-0.16944091" z3="7.66669107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98901916" y3="-0.99983124" z3="8.3330248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.63649746" y3="0.73192112" z3="8.30020365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33279048" y3="-0.44124617" z3="7.04644407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.08180343" y3="0.38063417" z3="6.35200012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39251364" y3="-1.3611208" z3="6.43747147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.79023521" y3="-0.58591742" z3="8.07616912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85527054" y3="0.3414709" z3="8.68272382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.75710428" y3="-0.66736404" z3="7.54032627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64252436" y3="-1.78747433" z3="9.01267526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52082705" y3="-2.70443954" z3="8.40482701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28448868" y3="-1.69073005" z3="9.60649421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82704105" y3="-1.95491821" z3="9.96204129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69195244" y3="-2.8290648" z3="10.6224492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77099927" y3="-2.09623735" z3="9.4040626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95162815" y3="-1.06476948" z3="10.60635434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.17413253" y3="-2.21664151" z3="6.17627809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60342001" y3="-2.16960104" z3="7.23384625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79061115" y3="0.03700614" z3="6.63140457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88454163" y3="1.05335298" z3="6.23377936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.13237896" y3="2.55281079" z3="6.93551692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12982738" y3="2.99087054" z3="7.04795639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82804551" y3="3.36610868" z3="6.67637267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.10294536" y3="1.86514386" z3="6.07730993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57740736" y3="1.84356171" z3="8.21287929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.69695569" y3="2.58934802" z3="9.01860965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58218899" y3="1.40851454" z3="8.05373351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63942473" y3="0.74437982" z3="8.71697938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03712518" y3="0.32773833" z3="9.65893443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64618561" y3="1.15207478" z3="8.96622715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.52276849" y3="-0.4419454" z3="7.77416725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.20563439" y3="-1.58451087" z3="8.23618534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.26318495" y3="-0.41525058" z3="6.94218796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7,-1.6197,2.082;-6.1512,-1.5349,1.0789;-6.1918,-.8704,2.7249;-5.9536,-2.6192,2.4827;-4.1856,-1.4213,2.0175;-3.964,-.398,1.6607;-3.7643,-2.1052,1.2595;-3.4571,-1.6669,3.3421;-2.368,-1.5701,3.1798;-3.6324,-2.7028,3.6828;-3.8812,-.7136,4.4608;-4.9685,-.8308,4.6452;-3.7114,.3364,4.1597;-3.1935,-.9885,5.7724;-1.7087,-.1694,7.6667;-1.989,-.9998,8.333;-1.6365,.7319,8.3002;-.3328,-.4412,7.0464;-.0818,.3806,6.352;-.3925,-1.3611,6.4375;.7902,-.5859,8.0762;.8553,.3415,8.6827;1.7571,-.6674,7.5403;.6425,-1.7875,9.0127;.5208,-2.7044,8.4048;-.2845,-1.6907,9.6065;1.827,-1.9549,9.962;1.692,-2.8291,10.6224;2.771,-2.0962,9.4041;1.9516,-1.0648,10.6064;-3.1741,-2.2166,6.1763;-3.6034,-2.1696,7.2338;-2.7906,.037,6.6314;-2.8845,1.0534,6.2338;-5.1324,2.5528,6.9355;-4.1298,2.9909,7.048;-5.828,3.3661,6.6764;-5.1029,1.8651,6.0773;-5.5774,1.8436,8.2129;-5.697,2.5893,9.0186;-6.5822,1.4085,8.0537;-4.6394,.7444,8.717;-5.0371,.3277,9.6589;-3.6462,1.1521,8.9662;-4.5228,-.4419,7.7742;-4.2056,-1.5845,8.2362;-5.2632,-.4153,6.9422;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260730337878</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">0.004068870172 0.001127018367 0.023508457003 0.008421881552</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="135">-0.121887775 -0.003096536 0.000147038 0.000306131 0.000475152 0.000936332 0.001581425 0.001982820 0.002181953 0.003131730 0.003981460 0.005222650 0.005841780 0.006416652 0.007060837 0.007668189 0.008071707 0.009603097 0.011286909 0.011523380 0.013258326 0.014477723 0.015852764 0.018991910 0.019922978 0.020596938 0.023959235 0.025702654 0.027786792 0.033823565 0.036472648 0.040506489 0.041215013 0.043982810 0.044802438 0.047018068 0.050190526 0.051728988 0.052796568 0.052989241 0.054075429 0.055212707 0.056368883 0.057999446 0.058291243 0.062984705 0.066817640 0.068841304 0.071072806 0.073041689 0.074349358 0.075345038 0.079044542 0.080838968 0.081437715 0.085548020 0.091115341 0.092748717 0.094747029 0.102367549 0.109062155 0.110708197 0.110824062 0.113572123 0.114264488 0.116162940 0.118742335 0.120383201 0.122593700 0.126915215 0.131078447 0.135925754 0.139273403 0.141396050 0.150747441 0.160676925 0.166661670 0.174205848 0.179016252 0.181915165 0.190567591 0.194845022 0.198713024 0.206040572 0.212304338 0.217617906 0.226567798 0.229558141 0.243688499 0.262613443 0.278317891 0.296174523 0.306084446 0.328154449 0.360267506 0.388719845 0.403116782 0.446505817 0.511976999 0.527896119 0.554857185 0.620471961 0.626137389 0.633655042 0.688287839 0.756810243 0.761005830 0.770174231 0.774167707 0.788807903 0.790016107 0.794385721 0.807023943 0.819447864 0.838013811 0.839024409 0.841906406 0.848417480 0.856501291 0.862717597 0.879680183 0.882447069 0.893701607 0.903214715 0.916722115 0.921641301 0.926234216 0.940000365 0.949761770 0.966934945 1.015497262 1.034565905 1.075964890 1.088214255 1.282974249</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="-5.68839253" y3="-1.63485207" z3="2.07094226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.1373983" y3="-1.54872676" z3="1.06619917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18834879" y3="-0.8894781" z3="2.71629422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.93373333" y3="-2.6367967" z3="2.46427747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1758021" y3="-1.42228842" z3="2.01434944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95997309" y3="-0.39558433" z3="1.66123737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.74538102" y3="-2.10061638" z3="1.25550529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45015972" y3="-1.66619304" z3="3.34105152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36209833" y3="-1.55768692" z3="3.18517767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.61652538" y3="-2.70408586" z3="3.67598291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.88970509" y3="-0.71688611" z3="4.4614642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.9745609" y3="-0.84943984" z3="4.64279292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.7349133" y3="0.33333779" z3="4.1645163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20381988" y3="-0.99071003" z3="5.77402883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.71472729" y3="-0.17096642" z3="7.66382293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99707303" y3="-1.00402135" z3="8.32976802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64186663" y3="0.7308139" z3="8.30138966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3382714" y3="-0.44157099" z3="7.04130594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.08426406" y3="0.38217591" z3="6.34679341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39816499" y3="-1.36185398" z3="6.42754288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78576184" y3="-0.58705036" z3="8.07167147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85792826" y3="0.34142386" z3="8.66996839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.74619045" y3="-0.6759139" z3="7.53207497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63735845" y3="-1.78533082" z3="9.01220401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51020666" y3="-2.7037757" z3="8.40797311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2864016" y3="-1.68361653" z3="9.60946461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82533013" y3="-1.9526056" z3="9.95558656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69107396" y3="-2.82179063" z3="10.62153341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76450026" y3="-2.10171058" z3="9.3935574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95604981" y3="-1.05908515" z3="10.59217778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.18710299" y3="-2.21765538" z3="6.18016094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61394934" y3="-2.16874482" z3="7.23842334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79787768" y3="0.03572224" z3="6.6296607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89050293" y3="1.05003832" z3="6.2292034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.12575715" y3="2.56074921" z3="6.94772358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11833014" y3="3.00599468" z3="7.06917787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.82421169" y3="3.37764001" z3="6.69340384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08939006" y3="1.87412691" z3="6.08014252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57263296" y3="1.84959805" z3="8.22314698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.68325309" y3="2.59445524" z3="9.02912502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57982691" y3="1.42278793" z3="8.06745616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6385942" y3="0.74573764" z3="8.72400317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03617572" y3="0.32972852" z3="9.66621968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64307983" y3="1.14879289" z3="8.97242551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.52813677" y3="-0.43987075" z3="7.78062379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.20977984" y3="-1.5829232" z3="8.24101886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2717018" y3="-0.4119551" z3="6.95278234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6884,-1.6349,2.0709;-6.1374,-1.5487,1.0662;-6.1883,-.8895,2.7163;-5.9337,-2.6368,2.4643;-4.1758,-1.4223,2.0143;-3.96,-.3956,1.6612;-3.7454,-2.1006,1.2555;-3.4502,-1.6662,3.3411;-2.3621,-1.5577,3.1852;-3.6165,-2.7041,3.676;-3.8897,-.7169,4.4615;-4.9746,-.8494,4.6428;-3.7349,.3333,4.1645;-3.2038,-.9907,5.774;-1.7147,-.171,7.6638;-1.9971,-1.004,8.3298;-1.6419,.7308,8.3014;-.3383,-.4416,7.0413;-.0843,.3822,6.3468;-.3982,-1.3619,6.4275;.7858,-.5871,8.0717;.8579,.3414,8.67;1.7462,-.6759,7.5321;.6374,-1.7853,9.0122;.5102,-2.7038,8.408;-.2864,-1.6836,9.6095;1.8253,-1.9526,9.9556;1.6911,-2.8218,10.6215;2.7645,-2.1017,9.3936;1.956,-1.0591,10.5922;-3.1871,-2.2177,6.1802;-3.6139,-2.1687,7.2384;-2.7979,.0357,6.6297;-2.8905,1.05,6.2292;-5.1258,2.5607,6.9477;-4.1183,3.006,7.0692;-5.8242,3.3776,6.6934;-5.0894,1.8741,6.0801;-5.5726,1.8496,8.2231;-5.6833,2.5945,9.0291;-6.5798,1.4228,8.0675;-4.6386,.7457,8.724;-5.0362,.3297,9.6662;-3.6431,1.1488,8.9724;-4.5281,-.4399,7.7806;-4.2098,-1.5829,8.241;-5.2717,-.412,6.9528;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260807215366</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">0.003806617770 0.000908796204 0.023171653504 0.008421365778</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="135">-0.121885461 -0.002253694 0.000154641 0.000334345 0.000475795 0.001062322 0.001722079 0.001999664 0.002182972 0.003181638 0.003997477 0.005222666 0.005875745 0.006432868 0.007059969 0.007685167 0.008317286 0.009762725 0.011302849 0.011524136 0.013454707 0.014486559 0.015992345 0.019049679 0.020036042 0.020598462 0.023954791 0.025708243 0.027795031 0.034592690 0.036510582 0.040539515 0.041322554 0.043996156 0.044880728 0.047043457 0.050231116 0.051741187 0.052798643 0.053143539 0.054081422 0.055249917 0.056372516 0.057997961 0.058345000 0.063036227 0.066819387 0.068932658 0.071080486 0.073091322 0.074361577 0.075353815 0.079157471 0.080841675 0.081439336 0.085583242 0.091119770 0.092756409 0.094842600 0.102524393 0.109066449 0.110709398 0.110880722 0.113653080 0.114265077 0.116179956 0.118817975 0.120400820 0.122743061 0.126963443 0.131080933 0.135926911 0.139288236 0.141538291 0.150747950 0.160691165 0.166792763 0.174626573 0.179016581 0.181928042 0.190581623 0.194867804 0.198905659 0.206352570 0.212402900 0.217820171 0.226700390 0.229589137 0.243730866 0.262602581 0.278567036 0.296243116 0.306119294 0.328554213 0.360502477 0.389167056 0.403601657 0.446616753 0.511977439 0.529664257 0.554933266 0.620979154 0.626915290 0.634163450 0.688332547 0.758096722 0.761089102 0.770473655 0.774540379 0.788951783 0.790017137 0.794385894 0.807039200 0.819477355 0.838024023 0.839030733 0.842036385 0.848768675 0.856723069 0.863140591 0.879843732 0.882465150 0.893774576 0.903285995 0.916801413 0.921917184 0.926240649 0.940018434 0.949765208 0.967409397 1.015513424 1.034991465 1.075967812 1.088494466 1.282987777</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="-5.67638486" y3="-1.64129259" z3="2.05832373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.12001133" y3="-1.55079119" z3="1.05270303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18623434" y3="-0.90492012" z3="2.70215887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.91952393" y3="-2.64879203" z3="2.44447594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.16350429" y3="-1.42070847" z3="2.01374984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95381451" y3="-0.39154087" z3="1.66630642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.72220937" y3="-2.09510218" z3="1.25780824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44606744" y3="-1.66635999" z3="3.34327012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35625114" y3="-1.54997383" z3="3.1958968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.60634121" y3="-2.70814576" z3="3.67327175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.90095941" y3="-0.72725877" z3="4.46323353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.9853222" y3="-0.87252241" z3="4.64033419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.75495165" y3="0.32728745" z3="4.16966248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.21236643" y3="-0.99605186" z3="5.7756434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.71901534" y3="-0.17029327" z3="7.65999178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99823308" y3="-0.9985495" z3="8.33032928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64310451" y3="0.73356905" z3="8.29048227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34511893" y3="-0.44647144" z3="7.03543412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.09628009" y3="0.3696874" z3="6.3350533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40944029" y3="-1.36926538" z3="6.43295379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.78185108" y3="-0.58839029" z3="8.06120014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85678131" y3="0.34324185" z3="8.65636019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.74303152" y3="-0.6818331" z3="7.52091975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63349747" y3="-1.78018345" z3="9.00906323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50037516" y3="-2.70096677" z3="8.41159225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2876273" y3="-1.67200795" z3="9.6091045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8243132" y3="-1.94802207" z3="9.95009175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68811687" y3="-2.81539894" z3="10.6196301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76141251" y3="-2.10252537" z3="9.38518837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96153706" y3="-1.05272557" z3="10.58291547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.19206566" y3="-2.22302621" z3="6.18385431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61928173" y3="-2.1716394" z3="7.24130323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80525479" y3="0.03286965" z3="6.62876714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8989277" y3="1.04642378" z3="6.22590799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11631483" y3="2.5723118" z3="6.96147716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10756528" y3="3.00208458" z3="7.07591669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.80828466" y3="3.39454703" z3="6.71112802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.09458232" y3="1.88922479" z3="6.09651835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56621179" y3="1.85741604" z3="8.23446387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.68022042" y3="2.59919419" z3="9.04683461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57542817" y3="1.43011831" z3="8.07255626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.637149" y3="0.74737675" z3="8.73080419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03753696" y3="0.32932344" z3="9.67193384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6396075" y3="1.14540226" z3="8.9810921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.53230146" y3="-0.43796259" z3="7.78436577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.21745526" y3="-1.58109114" z3="8.24491537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27745105" y3="-0.4069286" z3="6.95636429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6764,-1.6413,2.0583;-6.12,-1.5508,1.0527;-6.1862,-.9049,2.7022;-5.9195,-2.6488,2.4445;-4.1635,-1.4207,2.0137;-3.9538,-.3915,1.6663;-3.7222,-2.0951,1.2578;-3.4461,-1.6664,3.3433;-2.3563,-1.55,3.1959;-3.6063,-2.7081,3.6733;-3.901,-.7273,4.4632;-4.9853,-.8725,4.6403;-3.755,.3273,4.1697;-3.2124,-.9961,5.7756;-1.719,-.1703,7.66;-1.9982,-.9985,8.3303;-1.6431,.7336,8.2905;-.3451,-.4465,7.0354;-.0963,.3697,6.3351;-.4094,-1.3693,6.433;.7819,-.5884,8.0612;.8568,.3432,8.6564;1.743,-.6818,7.5209;.6335,-1.7802,9.0091;.5004,-2.701,8.4116;-.2876,-1.672,9.6091;1.8243,-1.948,9.9501;1.6881,-2.8154,10.6196;2.7614,-2.1025,9.3852;1.9615,-1.0527,10.5829;-3.1921,-2.223,6.1839;-3.6193,-2.1716,7.2413;-2.8053,.0329,6.6288;-2.8989,1.0464,6.2259;-5.1163,2.5723,6.9615;-4.1076,3.0021,7.0759;-5.8083,3.3945,6.7111;-5.0946,1.8892,6.0965;-5.5662,1.8574,8.2345;-5.6802,2.5992,9.0468;-6.5754,1.4301,8.0726;-4.6371,.7474,8.7308;-5.0375,.3293,9.6719;-3.6396,1.1454,8.9811;-4.5323,-.438,7.7844;-4.2175,-1.5811,8.2449;-5.2775,-.4069,6.9564;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260873000134</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">0.003177106309 0.000773389370 0.022983396030 0.008422326408</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="135">-0.121892627 -0.001788039 0.000154855 0.000339802 0.000477537 0.001125140 0.001840483 0.002051324 0.002276061 0.003296495 0.004009734 0.005224154 0.005887178 0.006458532 0.007071148 0.007688422 0.008519856 0.009778694 0.011337226 0.011528014 0.013470426 0.014488053 0.016145510 0.019056033 0.020264440 0.020600273 0.023975149 0.025765516 0.027836142 0.035102518 0.036617930 0.040545475 0.041415505 0.043997261 0.044921256 0.047057787 0.050244533 0.051742414 0.052800195 0.053262765 0.054082210 0.055252913 0.056380027 0.058015751 0.058435680 0.063119410 0.066825117 0.068969558 0.071146438 0.073108863 0.074373363 0.075387085 0.079246066 0.080854244 0.081441620 0.085615322 0.091158128 0.092777832 0.094868803 0.102720842 0.109109128 0.110712538 0.110913260 0.113747138 0.114266136 0.116235067 0.118820538 0.120504146 0.122767189 0.127016766 0.131081617 0.135933465 0.139289156 0.141639881 0.150751922 0.160741160 0.166860390 0.175048991 0.179018047 0.181936594 0.190582512 0.194892587 0.199111950 0.206435590 0.212423286 0.217852703 0.226692975 0.229760452 0.243870072 0.262671744 0.278708071 0.296256836 0.306123058 0.328803724 0.360630850 0.389410515 0.403698724 0.446621014 0.511990581 0.530952731 0.554983114 0.621040982 0.627417187 0.634618816 0.688520495 0.758733410 0.761270211 0.770585475 0.774757888 0.788964935 0.790111486 0.794494765 0.807039557 0.819615741 0.838037987 0.839033875 0.842044689 0.848986968 0.856938089 0.863577962 0.879945589 0.882632126 0.893797805 0.903332720 0.916830597 0.922577965 0.926249964 0.940053961 0.949831194 0.967574603 1.015528567 1.035136831 1.075994219 1.088705097 1.283050045</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="-5.66408253" y3="-1.65843723" z3="2.04713293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.1014692" y3="-1.57251476" z3="1.03762116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18221571" y3="-0.9252809" z3="2.69312157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.89705382" y3="-2.66652713" z3="2.43200605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.15606353" y3="-1.42088149" z3="2.00821035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9527771" y3="-0.38877358" z3="1.66362879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.70628486" y3="-2.0869575" z3="1.25069888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.44171273" y3="-1.6607161" z3="3.34170327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35482547" y3="-1.52977757" z3="3.19844492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.5914609" y3="-2.70399665" z3="3.66771371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.91050969" y3="-0.73080427" z3="4.4662517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.99262142" y3="-0.89121208" z3="4.64086466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.77793504" y3="0.32523847" z3="4.17670811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.22098954" y3="-0.99714633" z3="5.77821407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72336077" y3="-0.17094586" z3="7.65781536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00337604" y3="-0.99753653" z3="8.33113548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64353314" y3="0.73465229" z3="8.28627782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35197658" y3="-0.45067426" z3="7.03031605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.10077997" y3="0.36703098" z3="6.32845101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41724238" y3="-1.37529967" z3="6.4254205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77705218" y3="-0.59025411" z3="8.05534857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85348682" y3="0.3436539" z3="8.64791531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.73714102" y3="-0.68554517" z3="7.51275284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62830517" y3="-1.77965679" z3="9.00724757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49202761" y3="-2.70256741" z3="8.41134307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29102828" y3="-1.66743369" z3="9.60977614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82180557" y3="-1.94581444" z3="9.94471386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68581741" y3="-2.80618236" z3="10.6210923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75658277" y3="-2.10786187" z3="9.37817094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96390806" y3="-1.04680793" z3="10.57119259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20122415" y3="-2.22313067" z3="6.18850418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.62767078" y3="-2.16870889" z3="7.24712558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81108682" y3="0.03249163" z3="6.62806946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90544994" y3="1.04638985" z3="6.224948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11048962" y3="2.57855538" z3="6.97286024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.09708511" y3="3.00505524" z3="7.09115334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.79560174" y3="3.40788023" z3="6.72846526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.09108006" y3="1.89945579" z3="6.10117627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5608115" y3="1.86331652" z3="8.24459241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66090698" y3="2.6035928" z3="9.05496734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57232391" y3="1.44893093" z3="8.08932862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63708932" y3="0.74714664" z3="8.73698853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03632834" y3="0.33155506" z3="9.67840092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63727284" y3="1.13858565" z3="8.98502927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.53888184" y3="-0.43686643" z3="7.78987252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.22310684" y3="-1.58182042" z3="8.24789534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28590217" y3="-0.40406198" z3="6.96468497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6641,-1.6584,2.0471;-6.1015,-1.5725,1.0376;-6.1822,-.9253,2.6931;-5.8971,-2.6665,2.432;-4.1561,-1.4209,2.0082;-3.9528,-.3888,1.6636;-3.7063,-2.087,1.2507;-3.4417,-1.6607,3.3417;-2.3548,-1.5298,3.1984;-3.5915,-2.704,3.6677;-3.9105,-.7308,4.4663;-4.9926,-.8912,4.6409;-3.7779,.3252,4.1767;-3.221,-.9971,5.7782;-1.7234,-.1709,7.6578;-2.0034,-.9975,8.3311;-1.6435,.7347,8.2863;-.352,-.4507,7.0303;-.1008,.367,6.3285;-.4172,-1.3753,6.4254;.7771,-.5903,8.0553;.8535,.3437,8.6479;1.7371,-.6855,7.5128;.6283,-1.7797,9.0072;.492,-2.7026,8.4113;-.291,-1.6674,9.6098;1.8218,-1.9458,9.9447;1.6858,-2.8062,10.6211;2.7566,-2.1079,9.3782;1.9639,-1.0468,10.5712;-3.2012,-2.2231,6.1885;-3.6277,-2.1687,7.2471;-2.8111,.0325,6.6281;-2.9054,1.0464,6.2249;-5.1105,2.5786,6.9729;-4.0971,3.0051,7.0912;-5.7956,3.4079,6.7285;-5.0911,1.8995,6.1012;-5.5608,1.8633,8.2446;-5.6609,2.6036,9.055;-6.5723,1.4489,8.0893;-4.6371,.7471,8.737;-5.0363,.3316,9.6784;-3.6373,1.1386,8.985;-4.5389,-.4369,7.7899;-4.2231,-1.5818,8.2479;-5.2859,-.4041,6.9647;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260932314736</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">0.002900808434 0.000718863988 0.023922875993 0.008420775846</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="135">-0.121889383 -0.001554963 0.000160622 0.000343421 0.000488594 0.001127718 0.001845476 0.002052786 0.002392227 0.003426048 0.004026532 0.005225406 0.005891878 0.006610323 0.007089238 0.007709669 0.008652784 0.009782309 0.011498820 0.011618308 0.013471045 0.014489039 0.016250568 0.019056019 0.020391242 0.020677996 0.024015681 0.025865282 0.027884564 0.035404333 0.036830201 0.040545253 0.041443028 0.043997341 0.044943688 0.047057084 0.050244189 0.051745198 0.052802703 0.053282654 0.054083904 0.055253438 0.056393585 0.058028354 0.058463565 0.063129025 0.066847150 0.068991861 0.071347790 0.073111335 0.074378387 0.075418051 0.079294861 0.080881954 0.081444361 0.085621323 0.091202058 0.092831299 0.094870186 0.102855134 0.109166014 0.110714621 0.110938761 0.113849332 0.114275607 0.116259201 0.118826036 0.120619682 0.122768865 0.127042993 0.131091877 0.135943161 0.139289043 0.141674007 0.150757969 0.160829008 0.166910484 0.175318221 0.179018694 0.181969778 0.190612805 0.194904507 0.199195519 0.206434678 0.212427509 0.217855879 0.226716173 0.229969828 0.244062085 0.262811863 0.279007310 0.296285953 0.306126393 0.328814682 0.360643432 0.389494591 0.403713157 0.446788298 0.512067766 0.531965780 0.555006640 0.621045186 0.627690021 0.634832550 0.688648534 0.759002334 0.761501995 0.770589706 0.775069802 0.789028503 0.790328293 0.794737107 0.807054188 0.819656482 0.838110530 0.839069762 0.842051228 0.849022684 0.857067803 0.863963021 0.879946741 0.882779795 0.893804170 0.903335743 0.916830770 0.923028948 0.926273153 0.940136343 0.950115898 0.967960125 1.015612428 1.035265571 1.076019640 1.088784333 1.283193210</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="-5.65107357" y3="-1.66660165" z3="2.03680548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.08752839" y3="-1.57843076" z3="1.02662673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.17853328" y3="-0.94457948" z3="2.6812708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.88208678" y3="-2.68066389" z3="2.4137956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14127721" y3="-1.42072673" z3="2.00763021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9449616" y3="-0.38677626" z3="1.66821091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.68236198" y3="-2.08277781" z3="1.25102146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43340958" y3="-1.6601006" z3="3.34409679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34474217" y3="-1.5206332" z3="3.20782279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.57744566" y3="-2.70716159" z3="3.66574197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.91924472" y3="-0.73782465" z3="4.46661504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.00073164" y3="-0.91080062" z3="4.63684011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.79599994" y3="0.32129443" z3="4.1790668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2324108" y3="-1.001023" z3="5.78029214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72988979" y3="-0.1729442" z3="7.65545788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00925762" y3="-1.00041003" z3="8.32892638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64936154" y3="0.73283473" z3="8.28589919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35933925" y3="-0.45293266" z3="7.02439121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.11082965" y3="0.36173588" z3="6.31974969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42790045" y3="-1.37844161" z3="6.42286423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.77270755" y3="-0.59243589" z3="8.04547525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85688592" y3="0.34356497" z3="8.63014094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.72814373" y3="-0.69614024" z3="7.49941483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62466442" y3="-1.77525531" z3="9.00443381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48179044" y3="-2.70037547" z3="8.41590442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29098445" y3="-1.65639034" z3="9.61032915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82156528" y3="-1.94146799" z3="9.93723275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68503399" y3="-2.80156385" z3="10.61621444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75272715" y3="-2.10748201" z3="9.36645417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96886199" y3="-1.04071576" z3="10.56063139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.21443775" y3="-2.2260734" z3="6.19269981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.63805304" y3="-2.17084702" z3="7.25123249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8203202" y3="0.03007739" z3="6.6284485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91260364" y3="1.04146746" z3="6.22144797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10035291" y3="2.59020024" z3="6.98620285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.08513778" y3="3.00806219" z3="7.10201649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7831207" y3="3.42318221" z3="6.74500046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08877361" y3="1.91319454" z3="6.11472938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5553036" y3="1.87121722" z3="8.2553742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66153449" y3="2.60896061" z3="9.07327918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56898748" y3="1.45361982" z3="8.09237793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63518774" y3="0.75040714" z3="8.74385291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03711558" y3="0.33231052" z3="9.68454307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63322093" y3="1.13770867" z3="8.99368235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54296687" y3="-0.43330882" z3="7.79473085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.23009666" y3="-1.57799693" z3="8.25343983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29328145" y3="-0.39761896" z3="6.97293701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6511,-1.6666,2.0368;-6.0875,-1.5784,1.0266;-6.1785,-.9446,2.6813;-5.8821,-2.6807,2.4138;-4.1413,-1.4207,2.0076;-3.945,-.3868,1.6682;-3.6824,-2.0828,1.251;-3.4334,-1.6601,3.3441;-2.3447,-1.5206,3.2078;-3.5774,-2.7072,3.6657;-3.9192,-.7378,4.4666;-5.0007,-.9108,4.6368;-3.796,.3213,4.1791;-3.2324,-1.001,5.7803;-1.7299,-.1729,7.6555;-2.0093,-1.0004,8.3289;-1.6494,.7328,8.2859;-.3593,-.4529,7.0244;-.1108,.3617,6.3197;-.4279,-1.3784,6.4229;.7727,-.5924,8.0455;.8569,.3436,8.6301;1.7281,-.6961,7.4994;.6247,-1.7753,9.0044;.4818,-2.7004,8.4159;-.291,-1.6564,9.6103;1.8216,-1.9415,9.9372;1.685,-2.8016,10.6162;2.7527,-2.1075,9.3665;1.9689,-1.0407,10.5606;-3.2144,-2.2261,6.1927;-3.6381,-2.1708,7.2512;-2.8203,.0301,6.6284;-2.9126,1.0415,6.2214;-5.1004,2.5902,6.9862;-4.0851,3.0081,7.102;-5.7831,3.4232,6.745;-5.0888,1.9132,6.1147;-5.5553,1.8712,8.2554;-5.6615,2.609,9.0733;-6.569,1.4536,8.0924;-4.6352,.7504,8.7439;-5.0371,.3323,9.6845;-3.6332,1.1377,8.9937;-4.543,-.4333,7.7947;-4.2301,-1.578,8.2534;-5.2933,-.3976,6.9729;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260982980683</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">0.002745061386 0.000778815327 0.022811325586 0.008422265956</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="135">-0.121895538 -0.001794584 0.000165487 0.000355667 0.000498979 0.001136102 0.001863180 0.002156709 0.002432918 0.003525491 0.004088249 0.005226810 0.005958569 0.006781881 0.007100926 0.007728253 0.008667895 0.009820611 0.011523739 0.011878395 0.013494264 0.014494311 0.016344605 0.019064859 0.020393147 0.020824831 0.024031322 0.025949704 0.027908624 0.035591332 0.037092899 0.040545951 0.041445012 0.043997878 0.044957203 0.047082120 0.050257365 0.051761475 0.052805259 0.053292311 0.054101751 0.055257883 0.056405857 0.058027529 0.058461823 0.063145481 0.066868671 0.069001852 0.071609782 0.073118993 0.074379454 0.075443125 0.079299883 0.080888255 0.081447212 0.085625897 0.091238432 0.092836205 0.094872048 0.102931076 0.109189168 0.110715994 0.110941465 0.113992381 0.114288825 0.116264618 0.118829046 0.120781836 0.122784645 0.127060348 0.131152500 0.135963491 0.139294277 0.141671810 0.150762686 0.160934207 0.166952485 0.175505079 0.179020270 0.182309607 0.190663320 0.194907764 0.199193841 0.206497707 0.212522930 0.217861377 0.226806909 0.230282407 0.244178778 0.262884683 0.279221573 0.296431947 0.306131833 0.328834789 0.360661432 0.389499511 0.403717047 0.447113929 0.512233131 0.532759287 0.555008932 0.621110479 0.627802387 0.635059145 0.688647880 0.759052249 0.761748452 0.770748590 0.775345240 0.789099894 0.790675842 0.795061441 0.807089913 0.819742459 0.838111812 0.839090396 0.842071759 0.849022406 0.857156144 0.864178842 0.879950842 0.882996453 0.893818163 0.903338772 0.916856542 0.923254385 0.926276478 0.940328157 0.950382972 0.968409487 1.015691619 1.035456359 1.076165481 1.088795680 1.283308204</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="-5.63912858" y3="-1.67802166" z3="2.02366828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06476889" y3="-1.58814218" z3="1.01101134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.17641585" y3="-0.95571777" z3="2.66665405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.86151045" y3="-2.69254517" z3="2.39760455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13378761" y3="-1.41922972" z3="2.0057973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9411995" y3="-0.38167572" z3="1.66935835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66457501" y3="-2.07585861" z3="1.25130531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.43087008" y3="-1.65845293" z3="3.34470518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34405237" y3="-1.50782414" z3="3.21730704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.5649238" y3="-2.70711083" z3="3.65951739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.93020989" y3="-0.74525205" z3="4.46973614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.00900957" y3="-0.93207824" z3="4.63511766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.81881127" y3="0.31510742" z3="4.187786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.24045195" y3="-1.00539152" z3="5.78278233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73419503" y3="-0.17243689" z3="7.65207596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01102722" y3="-0.99302739" z3="8.33194981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.64823837" y3="0.73637067" z3="8.27251606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.36697253" y3="-0.46011094" z3="7.01891958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.12111973" y3="0.34915899" z3="6.30848444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43821842" y3="-1.3890181" z3="6.4251373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.76798708" y3="-0.59343034" z3="8.03762186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85029242" y3="0.34574441" z3="8.62258289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.7259532" y3="-0.69620956" z3="7.49075403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62058749" y3="-1.77349981" z3="9.00124794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47565298" y3="-2.70107091" z3="8.4149537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29426486" y3="-1.65170076" z3="9.60923743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81989059" y3="-1.93693118" z3="9.93201075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68443352" y3="-2.79022707" z3="10.61753453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74999485" y3="-2.10910077" z3="9.36022295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97157052" y3="-1.03270519" z3="10.54823672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.21918023" y3="-2.23014286" z3="6.19710811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.64596246" y3="-2.1714853" z3="7.256058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82714504" y3="0.02739986" z3="6.62740325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92132632" y3="1.03977385" z3="6.22019732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.09445533" y3="2.59575966" z3="6.99787723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.07582287" y3="3.0089102" z3="7.11523935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.77110064" y3="3.43456614" z3="6.76089266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08618837" y3="1.92163349" z3="6.12276054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54937008" y3="1.87744684" z3="8.26603703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.64055083" y3="2.61384981" z3="9.08056666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56505005" y3="1.47415673" z3="8.11033143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63585887" y3="0.74987372" z3="8.75080105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03755009" y3="0.33385226" z3="9.69118713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63177886" y3="1.13036966" z3="8.99928378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54989166" y3="-0.43249678" z3="7.8000604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.2380024" y3="-1.57919542" z3="8.25616854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30086162" y3="-0.3945466" z3="6.97754248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6391,-1.678,2.0237;-6.0648,-1.5881,1.011;-6.1764,-.9557,2.6667;-5.8615,-2.6925,2.3976;-4.1338,-1.4192,2.0058;-3.9412,-.3817,1.6694;-3.6646,-2.0759,1.2513;-3.4309,-1.6585,3.3447;-2.3441,-1.5078,3.2173;-3.5649,-2.7071,3.6595;-3.9302,-.7453,4.4697;-5.009,-.9321,4.6351;-3.8188,.3151,4.1878;-3.2405,-1.0054,5.7828;-1.7342,-.1724,7.6521;-2.011,-.993,8.3319;-1.6482,.7364,8.2725;-.367,-.4601,7.0189;-.1211,.3492,6.3085;-.4382,-1.389,6.4251;.768,-.5934,8.0376;.8503,.3457,8.6226;1.726,-.6962,7.4908;.6206,-1.7735,9.0012;.4757,-2.7011,8.415;-.2943,-1.6517,9.6092;1.8199,-1.9369,9.932;1.6844,-2.7902,10.6175;2.75,-2.1091,9.3602;1.9716,-1.0327,10.5482;-3.2192,-2.2301,6.1971;-3.646,-2.1715,7.2561;-2.8271,.0274,6.6274;-2.9213,1.0398,6.2202;-5.0945,2.5958,6.9979;-4.0758,3.0089,7.1152;-5.7711,3.4346,6.7609;-5.0862,1.9216,6.1228;-5.5494,1.8774,8.266;-5.6406,2.6138,9.0806;-6.5651,1.4742,8.1103;-4.6359,.7499,8.7508;-5.0376,.3339,9.6912;-3.6318,1.1304,8.9993;-4.5499,-.4325,7.8001;-4.238,-1.5792,8.2562;-5.3009,-.3945,6.9775;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261028202123</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">0.003156661294 0.000860332756 0.023264124507 0.008422330644</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="135">-0.121890701 -0.001997164 0.000178306 0.000355471 0.000501154 0.001146058 0.001880053 0.002370920 0.002435620 0.003558055 0.004219612 0.005235889 0.006064072 0.006907939 0.007100293 0.007751380 0.008689122 0.009889363 0.011525592 0.011994854 0.013543823 0.014526535 0.016411984 0.019079269 0.020405194 0.020976069 0.024036621 0.025975530 0.027929504 0.035738530 0.037321099 0.040552279 0.041449723 0.043998119 0.044965233 0.047142768 0.050263964 0.051791660 0.052808177 0.053407644 0.054166165 0.055287719 0.056408755 0.058055095 0.058510064 0.063246541 0.066890575 0.069024673 0.071814411 0.073141654 0.074379962 0.075451179 0.079304768 0.080909920 0.081451744 0.085650730 0.091276390 0.092874378 0.094874765 0.102982696 0.109190808 0.110723427 0.110946217 0.114096760 0.114324572 0.116264044 0.118842143 0.120810427 0.122828329 0.127072060 0.131225777 0.135975317 0.139302700 0.141701496 0.150764675 0.161026402 0.167009364 0.175553922 0.179023956 0.182880171 0.190777889 0.194942929 0.199337870 0.206679432 0.212701855 0.217867053 0.226825266 0.230457253 0.244264852 0.262932126 0.279571269 0.296521967 0.306150098 0.329035048 0.360721794 0.389500417 0.403739428 0.447435843 0.512442653 0.533603181 0.555041619 0.621220772 0.628000653 0.635253349 0.688761943 0.759059732 0.761961919 0.771128077 0.775902597 0.789106336 0.791029314 0.795401551 0.807143254 0.820117208 0.838118054 0.839133047 0.842116742 0.849024413 0.857226543 0.864285043 0.880018862 0.883117207 0.893844607 0.903410789 0.916942449 0.923264516 0.926277074 0.940595403 0.950551178 0.969161530 1.015806130 1.035733822 1.076227313 1.088797114 1.283360093</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="-5.62448322" y3="-1.68910062" z3="2.01310389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.05082007" y3="-1.60511" z3="0.99719965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16988508" y3="-0.97898189" z3="2.6570377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.84235428" y3="-2.7079411" z3="2.38330349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12030994" y3="-1.41745332" z3="2.00152928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93728505" y3="-0.37915937" z3="1.66979198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.6423021" y3="-2.0667089" z3="1.24686548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.42508509" y3="-1.65208171" z3="3.34542657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3388781" y3="-1.48898926" z3="3.22234236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.55177006" y3="-2.70396648" z3="3.65874889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.9405838" y3="-0.75032445" z3="4.47176499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.01829538" y3="-0.95068413" z3="4.63450181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.83894429" y3="0.31319742" z3="4.19185038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.25180107" y3="-1.00718347" z3="5.78553283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73987706" y3="-0.17445497" z3="7.6503021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01924321" y3="-0.99725413" z3="8.33031205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65273227" y3="0.73516846" z3="8.27462102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.37400258" y3="-0.46315222" z3="7.0138644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.12582944" y3="0.34701985" z3="6.30189379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44782901" y3="-1.393173" z3="6.41797514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7638704" y3="-0.5974477" z3="8.02962068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8554159" y3="0.34351752" z3="8.60426176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.71450335" y3="-0.71001355" z3="7.47806766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61757554" y3="-1.77079249" z3="9.00016566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4663164" y3="-2.70056272" z3="8.4207989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29294576" y3="-1.64210325" z3="9.61151467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82050145" y3="-1.93367283" z3="9.92577721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68460611" y3="-2.78506738" z3="10.61516089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74643246" y3="-2.11100269" z3="9.35037499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97683587" y3="-1.0271717" z3="10.53819996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23295639" y3="-2.23081048" z3="6.20260358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.65553998" y3="-2.17095097" z3="7.26102052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83427702" y3="0.02628702" z3="6.62684396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9271705" y3="1.03659195" z3="6.21673024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.08583757" y3="2.60482044" z3="7.00863777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0654424" y3="3.00964815" z3="7.12249783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.75872204" y3="3.4471322" z3="6.77403474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08563898" y3="1.93192643" z3="6.13423144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54353543" y3="1.88547799" z3="8.27610126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6377686" y3="2.62044154" z3="9.09727822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56219206" y3="1.48084034" z3="8.11578106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63430891" y3="0.75295401" z3="8.75731407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03780928" y3="0.33639166" z3="9.69766015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62784949" y3="1.12800264" z3="9.00603404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55547589" y3="-0.42950436" z3="7.80615507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.24434059" y3="-1.57568561" z3="8.26229694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3094195" y3="-0.38957558" z3="6.98822076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6245,-1.6891,2.0131;-6.0508,-1.6051,.9972;-6.1699,-.979,2.657;-5.8424,-2.7079,2.3833;-4.1203,-1.4175,2.0015;-3.9373,-.3792,1.6698;-3.6423,-2.0667,1.2469;-3.4251,-1.6521,3.3454;-2.3389,-1.489,3.2223;-3.5518,-2.704,3.6587;-3.9406,-.7503,4.4718;-5.0183,-.9507,4.6345;-3.8389,.3132,4.1919;-3.2518,-1.0072,5.7855;-1.7399,-.1745,7.6503;-2.0192,-.9973,8.3303;-1.6527,.7352,8.2746;-.374,-.4632,7.0139;-.1258,.347,6.3019;-.4478,-1.3932,6.418;.7639,-.5974,8.0296;.8554,.3435,8.6043;1.7145,-.71,7.4781;.6176,-1.7708,9.0002;.4663,-2.7006,8.4208;-.2929,-1.6421,9.6115;1.8205,-1.9337,9.9258;1.6846,-2.7851,10.6152;2.7464,-2.111,9.3504;1.9768,-1.0272,10.5382;-3.233,-2.2308,6.2026;-3.6555,-2.171,7.261;-2.8343,.0263,6.6268;-2.9272,1.0366,6.2167;-5.0858,2.6048,7.0086;-4.0654,3.0096,7.1225;-5.7587,3.4471,6.774;-5.0856,1.9319,6.1342;-5.5435,1.8855,8.2761;-5.6378,2.6204,9.0973;-6.5622,1.4808,8.1158;-4.6343,.753,8.7573;-5.0378,.3364,9.6977;-3.6278,1.128,9.006;-4.5555,-.4295,7.8062;-4.2443,-1.5757,8.2623;-5.3094,-.3896,6.9882;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261081851156</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">0.002515472324 0.000772737311 0.024393422697 0.008420577956</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="135">-0.121907367 -0.001548555 0.000183181 0.000355872 0.000503709 0.001145950 0.001909906 0.002424733 0.002492855 0.003576484 0.004310094 0.005254584 0.006166277 0.006921683 0.007123662 0.007771020 0.008786818 0.009980821 0.011525708 0.011989806 0.013603018 0.014588836 0.016449707 0.019090651 0.020427840 0.021064331 0.024040422 0.025973622 0.027955417 0.035869795 0.037442471 0.040563499 0.041461063 0.044000085 0.044964722 0.047185996 0.050264953 0.051809608 0.052809108 0.053558254 0.054286747 0.055343272 0.056409081 0.058104754 0.058583594 0.063317491 0.066904368 0.069056462 0.071925564 0.073151285 0.074382658 0.075477555 0.079311090 0.080950447 0.081460290 0.085680834 0.091310749 0.093052388 0.094877576 0.103024590 0.109208019 0.110723589 0.110951916 0.114149251 0.114376185 0.116266121 0.118863597 0.120822810 0.122889542 0.127074551 0.131282743 0.135984452 0.139307668 0.141754951 0.150768128 0.161093517 0.167035642 0.175576541 0.179026655 0.183340931 0.190910674 0.194956392 0.199612499 0.206856208 0.212957347 0.217873974 0.226824255 0.230614292 0.244325598 0.262950729 0.279742764 0.296555051 0.306207758 0.329165535 0.360815897 0.389505889 0.403773495 0.447661524 0.512606358 0.534313439 0.555176537 0.621440501 0.628288470 0.635494506 0.689185638 0.759068271 0.762076569 0.771498937 0.776529997 0.789113891 0.791305006 0.795741641 0.807178688 0.820717340 0.838254089 0.839147796 0.842145299 0.849025718 0.857285887 0.864385127 0.880044600 0.883310768 0.893868453 0.903471193 0.917036524 0.923285595 0.926282388 0.940828235 0.950556124 0.969733969 1.015930281 1.035912919 1.076239104 1.088798241 1.283361053</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="-5.61149524" y3="-1.69992106" z3="2.00144826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.02642665" y3="-1.6117577" z3="0.98434133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16825432" y3="-0.99128904" z3="2.64066087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.82309716" y3="-2.720714" z3="2.36746531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10931555" y3="-1.41732996" z3="2.00285248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92921094" y3="-0.37499603" z3="1.67475829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.6213645" y3="-2.06231997" z3="1.24929029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.41794409" y3="-1.65187144" z3="3.34896459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33219902" y3="-1.47887509" z3="3.23500879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53594645" y3="-2.70567375" z3="3.65433213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.94964722" y3="-0.7561191" z3="4.47457927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.02502518" y3="-0.96947363" z3="4.63101207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.85939397" y3="0.30810859" z3="4.19836086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.26299581" y3="-1.01101465" z3="5.78934101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74520401" y3="-0.17607304" z3="7.64790408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.021143" y3="-0.99405639" z3="8.3322599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65283499" y3="0.7349953" z3="8.26580875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.38273129" y3="-0.47027606" z3="7.00684223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.14045377" y3="0.33343331" z3="6.28918297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46069571" y3="-1.40309706" z3="6.41984235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.75866819" y3="-0.59921324" z3="8.01864036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84831834" y3="0.34485946" z3="8.59518178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.71308104" y3="-0.71007895" z3="7.4663044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61373131" y3="-1.76994885" z3="8.99415841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46049" y3="-2.70227571" z3="8.41783605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29588916" y3="-1.63876947" z3="9.6080645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81949199" y3="-1.92973" z3="9.91724638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68555245" y3="-2.77726527" z3="10.6109807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74450112" y3="-2.11025396" z3="9.33960947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97941049" y3="-1.02065521" z3="10.52508835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24493872" y3="-2.23430907" z3="6.20777904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66491976" y3="-2.17141548" z3="7.26684499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84323173" y3="0.02396826" z3="6.6291527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93531049" y3="1.03398239" z3="6.21716482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.07994949" y3="2.6127229" z3="7.02010648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.05676749" y3="3.0157715" z3="7.13745197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.7490735" y3="3.4591222" z3="6.78885845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07998019" y3="1.94253287" z3="6.14124235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54042614" y3="1.89181782" z3="8.28598064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62757788" y3="2.62592182" z3="9.10544925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55998632" y3="1.49431376" z3="8.12812052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63446865" y3="0.755589" z3="8.76489151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03798625" y3="0.34016285" z3="9.70536294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62620866" y3="1.12706304" z3="9.0124251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56056381" y3="-0.42707667" z3="7.81273035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.25130241" y3="-1.57421699" z3="8.26858498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31676947" y3="-0.38496095" z3="6.99583953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6115,-1.6999,2.0014;-6.0264,-1.6118,.9843;-6.1683,-.9913,2.6407;-5.8231,-2.7207,2.3675;-4.1093,-1.4173,2.0029;-3.9292,-.375,1.6748;-3.6214,-2.0623,1.2493;-3.4179,-1.6519,3.349;-2.3322,-1.4789,3.235;-3.5359,-2.7057,3.6543;-3.9496,-.7561,4.4746;-5.025,-.9695,4.631;-3.8594,.3081,4.1984;-3.263,-1.011,5.7893;-1.7452,-.1761,7.6479;-2.0211,-.9941,8.3323;-1.6528,.735,8.2658;-.3827,-.4703,7.0068;-.1405,.3334,6.2892;-.4607,-1.4031,6.4198;.7587,-.5992,8.0186;.8483,.3449,8.5952;1.7131,-.7101,7.4663;.6137,-1.7699,8.9942;.4605,-2.7023,8.4178;-.2959,-1.6388,9.6081;1.8195,-1.9297,9.9172;1.6856,-2.7773,10.611;2.7445,-2.1103,9.3396;1.9794,-1.0207,10.5251;-3.2449,-2.2343,6.2078;-3.6649,-2.1714,7.2668;-2.8432,.024,6.6292;-2.9353,1.034,6.2172;-5.0799,2.6127,7.0201;-4.0568,3.0158,7.1375;-5.7491,3.4591,6.7889;-5.08,1.9425,6.1412;-5.5404,1.8918,8.286;-5.6276,2.6259,9.1054;-6.56,1.4943,8.1281;-4.6345,.7556,8.7649;-5.038,.3402,9.7054;-3.6262,1.1271,9.0124;-4.5606,-.4271,7.8127;-4.2513,-1.5742,8.2686;-5.3168,-.385,6.9958;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261134909078</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">0.002275503837 0.000644388181 0.021654496293 0.008421991488</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="135">-0.121901957 -0.001272084 0.000197694 0.000373163 0.000522538 0.001178931 0.001966910 0.002439955 0.002608692 0.003653180 0.004373853 0.005255301 0.006258255 0.006930124 0.007180210 0.007793657 0.008857411 0.010057904 0.011526871 0.012006778 0.013628702 0.014660083 0.016463165 0.019099624 0.020439208 0.021095595 0.024046285 0.025978056 0.027996822 0.035988590 0.037494261 0.040582463 0.041483265 0.044001990 0.044965813 0.047182731 0.050280911 0.051818885 0.052810694 0.053652559 0.054459450 0.055371142 0.056415739 0.058125163 0.058614029 0.063316427 0.066919064 0.069082145 0.071991363 0.073157996 0.074393597 0.075517697 0.079319270 0.081056829 0.081481464 0.085679032 0.091341314 0.093276560 0.094877846 0.103052591 0.109227485 0.110726025 0.110959357 0.114150209 0.114418783 0.116266064 0.118896950 0.120852025 0.122931867 0.127076668 0.131293761 0.135987530 0.139309628 0.141795230 0.150775357 0.161137319 0.167035767 0.175575363 0.179032480 0.183424284 0.191120393 0.194959983 0.199790840 0.206917783 0.213025129 0.217917713 0.226945455 0.230640446 0.244406370 0.262964850 0.279884046 0.296595517 0.306379591 0.329425615 0.360859584 0.389507061 0.403839008 0.447768056 0.512661179 0.534686565 0.555352019 0.621592921 0.628751016 0.635522382 0.689545761 0.759080457 0.762090737 0.771743033 0.777081453 0.789121681 0.791370152 0.795862013 0.807188620 0.820961572 0.838351187 0.839156170 0.842210218 0.849044341 0.857306382 0.864446600 0.880078087 0.883447720 0.893907423 0.903683241 0.917067530 0.923398966 0.926306920 0.940906058 0.950566348 0.970103543 1.016072285 1.035949014 1.076332580 1.088834301 1.283401247</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="-5.59746768" y3="-1.70811107" z3="1.99016457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.0133798" y3="-1.62351376" z3="0.97028623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16124929" y3="-1.00812807" z3="2.63157626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.80298243" y3="-2.73157191" z3="2.35121862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09809274" y3="-1.41306107" z3="1.99943136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92670003" y3="-0.3697553" z3="1.67572475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.6001839" y3="-2.05100661" z3="1.24810719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.4145641" y3="-1.64635844" z3="3.34919572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33029715" y3="-1.46208083" z3="3.24283743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.52441746" y3="-2.70292081" z3="3.651345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.96023108" y3="-0.76330752" z3="4.47646224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.03357982" y3="-0.98944319" z3="4.62868654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.8796284" y3="0.30336808" z3="4.20533503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.27152236" y3="-1.01498249" z3="5.79146951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75104744" y3="-0.17700033" z3="7.64653913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0281033" y3="-0.99360545" z3="8.33343315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65629972" y3="0.73593956" z3="8.26280451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39034662" y3="-0.47476598" z3="7.00352577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.14622096" y3="0.32820979" z3="6.2827546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47063709" y3="-1.40949375" z3="6.41694311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.7548008" y3="-0.6032105" z3="8.01130524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85587618" y3="0.34326254" z3="8.57352729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.69922522" y3="-0.72721054" z3="7.45340429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61096945" y3="-1.76502877" z3="8.99554493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45086202" y3="-2.69993331" z3="8.42725964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2941046" y3="-1.62564145" z3="9.61235287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82023409" y3="-1.92423053" z3="9.91303082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68672066" y3="-2.7675323" z3="10.61216801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74046087" y3="-2.11157692" z3="9.33226181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98553502" y3="-1.01248733" z3="10.51394816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.25140783" y3="-2.23730659" z3="6.21241399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67445476" y3="-2.17139228" z3="7.27237783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85058205" y3="0.02123316" z3="6.62782941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94330454" y3="1.03102683" z3="6.21505175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0735343" y3="2.61789348" z3="7.02959474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.04814899" y3="3.00883416" z3="7.14004531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73653148" y3="3.47003363" z3="6.80249984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08671788" y3="1.94970124" z3="6.15306389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53213209" y3="1.89915304" z3="8.29566752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61130835" y3="2.63161505" z3="9.11722714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5549078" y3="1.50984334" z3="8.14073399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63374706" y3="0.75539499" z3="8.77004731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03823903" y3="0.34058278" z3="9.71025586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62324527" y3="1.11927455" z3="9.01720158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56744162" y3="-0.42585582" z3="7.81643561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26033055" y3="-1.57419868" z3="8.27111208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32507875" y3="-0.38131731" z3="7.00115022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5975,-1.7081,1.9902;-6.0134,-1.6235,.9703;-6.1612,-1.0081,2.6316;-5.803,-2.7316,2.3512;-4.0981,-1.4131,1.9994;-3.9267,-.3698,1.6757;-3.6002,-2.051,1.2481;-3.4146,-1.6464,3.3492;-2.3303,-1.4621,3.2428;-3.5244,-2.7029,3.6513;-3.9602,-.7633,4.4765;-5.0336,-.9894,4.6287;-3.8796,.3034,4.2053;-3.2715,-1.015,5.7915;-1.751,-.177,7.6465;-2.0281,-.9936,8.3334;-1.6563,.7359,8.2628;-.3903,-.4748,7.0035;-.1462,.3282,6.2828;-.4706,-1.4095,6.4169;.7548,-.6032,8.0113;.8559,.3433,8.5735;1.6992,-.7272,7.4534;.611,-1.765,8.9955;.4509,-2.6999,8.4273;-.2941,-1.6256,9.6124;1.8202,-1.9242,9.913;1.6867,-2.7675,10.6122;2.7405,-2.1116,9.3323;1.9855,-1.0125,10.5139;-3.2514,-2.2373,6.2124;-3.6745,-2.1714,7.2724;-2.8506,.0212,6.6278;-2.9433,1.031,6.2151;-5.0735,2.6179,7.0296;-4.0481,3.0088,7.14;-5.7365,3.47,6.8025;-5.0867,1.9497,6.1531;-5.5321,1.8992,8.2957;-5.6113,2.6316,9.1172;-6.5549,1.5098,8.1407;-4.6337,.7554,8.77;-5.0382,.3406,9.7103;-3.6232,1.1193,9.0172;-4.5674,-.4259,7.8164;-4.2603,-1.5742,8.2711;-5.3251,-.3813,7.0012;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261174312479</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">0.002370159925 0.000639208364 0.025891244941 0.008420746796</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="135">-0.121910124 -0.001732452 0.000221168 0.000383973 0.000548792 0.001243100 0.002051262 0.002483416 0.002882466 0.004107893 0.004487719 0.005255473 0.006419055 0.006963817 0.007321520 0.007832026 0.008867781 0.010092516 0.011540399 0.012026831 0.013637664 0.014719849 0.016463590 0.019114440 0.020439232 0.021093594 0.024051322 0.025988391 0.028035835 0.036082657 0.037501564 0.040618292 0.041522807 0.044002223 0.044968421 0.047210912 0.050305130 0.051825314 0.052812456 0.053714792 0.054689905 0.055371040 0.056431084 0.058135630 0.058621748 0.063342048 0.066928459 0.069082451 0.072079356 0.073204103 0.074413051 0.075522398 0.079323335 0.081131288 0.081483018 0.085698910 0.091360651 0.093367124 0.094896004 0.103056435 0.109238906 0.110731032 0.110959022 0.114162689 0.114433595 0.116298536 0.118910767 0.120893546 0.122938958 0.127110343 0.131293298 0.135989443 0.139350225 0.141846147 0.150791458 0.161174028 0.167064636 0.175575976 0.179093528 0.183440027 0.191461956 0.194983630 0.199849353 0.206919414 0.213024993 0.218046246 0.227389548 0.230680913 0.244551254 0.262970703 0.279908384 0.296662405 0.306933497 0.329510483 0.360869929 0.389531579 0.403988669 0.447826912 0.512676724 0.534793591 0.555602763 0.621847542 0.629341779 0.635549003 0.689782276 0.759098595 0.762100352 0.771995524 0.777394757 0.789168486 0.791391473 0.795862530 0.807189774 0.821010629 0.838430858 0.839157267 0.842317092 0.849090069 0.857306171 0.864480352 0.880094848 0.883640465 0.894174456 0.903956328 0.917067847 0.923532839 0.926351270 0.940930024 0.950596388 0.970135236 1.016110183 1.035974156 1.076370515 1.088867359 1.283454306</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="-5.58328652" y3="-1.72019406" z3="1.98043532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98748855" y3="-1.63684969" z3="0.95817687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.15818266" y3="-1.02514034" z3="2.61687723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.78260727" y3="-2.74585972" z3="2.34127174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08652492" y3="-1.41227303" z3="1.99935615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92119677" y3="-0.36618367" z3="1.67888747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57896552" y3="-2.04366832" z3="1.24837709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40938132" y3="-1.64181814" z3="3.35313693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32614895" y3="-1.44550065" z3="3.25221518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.51006453" y3="-2.70010672" z3="3.65135225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97130173" y3="-0.76809001" z3="4.48052253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.04268155" y3="-1.00698651" z3="4.62831557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.90030309" y3="0.30060709" z3="4.21104446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2848291" y3="-1.01744922" z3="5.79620573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75536334" y3="-0.17985299" z3="7.64290057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03141647" y3="-0.99432555" z3="8.33260432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65658498" y3="0.73414944" z3="8.25684779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.39769149" y3="-0.48223811" z3="6.99502173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.15685271" y3="0.31656773" z3="6.27017136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.482157" y3="-1.41908264" z3="6.41418987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.75036129" y3="-0.60637813" z3="8.00068192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84744015" y3="0.34308266" z3="8.56878184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.70145377" y3="-0.72547757" z3="7.44260623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60773653" y3="-1.76737407" z3="8.98841204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44664097" y3="-2.70479329" z3="8.4221648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.296787" y3="-1.62658853" z3="9.60789226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.81986442" y3="-1.92218931" z3="9.9045445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.68786456" y3="-2.76285495" z3="10.60716295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74069758" y3="-2.11087524" z3="9.32218897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98667971" y3="-1.00786118" z3="10.5035159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.26815026" y3="-2.23903116" z3="6.21920841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6845284" y3="-2.17265331" z3="7.27890682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85823572" y3="0.0191862" z3="6.62910555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94988517" y3="1.02708402" z3="6.21290046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.06630352" y3="2.6281634" z3="7.03951893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0390725" y3="3.02276338" z3="7.15550474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.73017747" y3="3.4804472" z3="6.81348394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07379019" y3="1.96072589" z3="6.15750326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53063282" y3="1.90540762" z3="8.30365627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61478335" y3="2.63705272" z3="9.12917482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55416906" y3="1.51263373" z3="8.14353874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.632326" y3="0.76102155" z3="8.77702991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03682949" y3="0.34746891" z3="9.7180994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62004034" y3="1.12267965" z3="9.02249601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57132501" y3="-0.42181523" z3="7.82522241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.26403687" y3="-1.56944516" z3="8.28060041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33212138" y3="-0.37674738" z3="7.0135402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5833,-1.7202,1.9804;-5.9875,-1.6368,.9582;-6.1582,-1.0251,2.6169;-5.7826,-2.7459,2.3413;-4.0865,-1.4123,1.9994;-3.9212,-.3662,1.6789;-3.579,-2.0437,1.2484;-3.4094,-1.6418,3.3531;-2.3261,-1.4455,3.2522;-3.5101,-2.7001,3.6514;-3.9713,-.7681,4.4805;-5.0427,-1.007,4.6283;-3.9003,.3006,4.211;-3.2848,-1.0174,5.7962;-1.7554,-.1799,7.6429;-2.0314,-.9943,8.3326;-1.6566,.7341,8.2568;-.3977,-.4822,6.995;-.1569,.3166,6.2702;-.4822,-1.4191,6.4142;.7504,-.6064,8.0007;.8474,.3431,8.5688;1.7015,-.7255,7.4426;.6077,-1.7674,8.9884;.4466,-2.7048,8.4222;-.2968,-1.6266,9.6079;1.8199,-1.9222,9.9045;1.6879,-2.7629,10.6072;2.7407,-2.1109,9.3222;1.9867,-1.0079,10.5035;-3.2682,-2.239,6.2192;-3.6845,-2.1727,7.2789;-2.8582,.0192,6.6291;-2.9499,1.0271,6.2129;-5.0663,2.6282,7.0395;-4.0391,3.0228,7.1555;-5.7302,3.4804,6.8135;-5.0738,1.9607,6.1575;-5.5306,1.9054,8.3037;-5.6148,2.6371,9.1292;-6.5542,1.5126,8.1435;-4.6323,.761,8.777;-5.0368,.3475,9.7181;-3.62,1.1227,9.0225;-4.5713,-.4218,7.8252;-4.264,-1.5694,8.2806;-5.3321,-.3767,7.0135;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261205928040</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">0.002685979589 0.000745932242 0.021609613533 0.008421556143</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="135">-0.121923066 -0.001750885 0.000224395 0.000387320 0.000552469 0.001251776 0.002060087 0.002494637 0.002976424 0.004329949 0.005095097 0.005267016 0.006706590 0.006964973 0.007654547 0.007889191 0.008871023 0.010090577 0.011542339 0.012026014 0.013637951 0.014748241 0.016478458 0.019137730 0.020447907 0.021108926 0.024053449 0.025990291 0.028046437 0.036118797 0.037501654 0.040667853 0.041555263 0.044010018 0.044974074 0.047252956 0.050326077 0.051840933 0.052814700 0.053748112 0.054927236 0.055386706 0.056450171 0.058136387 0.058620882 0.063413315 0.066936249 0.069100845 0.072178119 0.073282228 0.074437673 0.075543495 0.079347772 0.081166129 0.081508705 0.085772775 0.091367246 0.093364756 0.094941631 0.103056890 0.109241283 0.110734696 0.110969881 0.114237154 0.114433389 0.116406641 0.118915332 0.120948622 0.122947167 0.127184775 0.131294094 0.135990035 0.139449808 0.141900640 0.150818116 0.161205963 0.167121704 0.175598564 0.179279033 0.183474437 0.191918870 0.195023251 0.199847596 0.206925310 0.213167218 0.218243052 0.228277847 0.230712490 0.244793218 0.262972588 0.279928103 0.296770480 0.307917075 0.329631455 0.360897301 0.389615459 0.404315915 0.447881204 0.512677149 0.534793376 0.555752359 0.622029399 0.629830443 0.635903756 0.689857501 0.759110454 0.762115162 0.772246728 0.777555193 0.789214214 0.791690318 0.796109543 0.807191776 0.821022179 0.838433740 0.839165202 0.842442190 0.849166073 0.857377754 0.864485318 0.880152829 0.883705374 0.894780279 0.904423616 0.917090846 0.923678292 0.926395426 0.940967489 0.950618955 0.970158008 1.016110541 1.036053225 1.076380567 1.088868548 1.283456220</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="-5.56905285" y3="-1.72872979" z3="1.9690083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97254437" y3="-1.64456953" z3="0.94489837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.15212733" y3="-1.03918568" z3="2.6054342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.76283257" y3="-2.75709547" z3="2.32327347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07471047" y3="-1.40993781" z3="1.99870786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91453711" y3="-0.36092216" z3="1.68375154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55800805" y3="-2.03608777" z3="1.24828135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.40101422" y3="-1.64059101" z3="3.35443422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31922737" y3="-1.43465742" z3="3.26298795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.49438686" y3="-2.70127357" z3="3.64563737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.97763417" y3="-0.77342438" z3="4.4820432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.04647949" y3="-1.02465126" z3="4.62422447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.91821785" y3="0.29512757" z3="4.21700599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.29331556" y3="-1.02050274" z3="5.7990503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76154919" y3="-0.18066474" z3="7.64357745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0369798" y3="-0.99289097" z3="8.33599279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65876675" y3="0.73467796" z3="8.25448168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.40666176" y3="-0.4871064" z3="6.99258937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.16748657" y3="0.30806434" z3="6.26293249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49381405" y3="-1.42651539" z3="6.41542921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.745652" y3="-0.60962006" z3="7.99238955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8525122" y3="0.34142893" z3="8.54717223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.6863193" y3="-0.73951898" z3="7.42836021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60585439" y3="-1.7635026" z3="8.98697433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43845972" y3="-2.70286704" z3="8.42767979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29411809" y3="-1.61654484" z3="9.60989698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82160194" y3="-1.91836531" z3="9.89652361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69097506" y3="-2.75523186" z3="10.60400477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73668138" y3="-2.1134253" z3="9.31020396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99411744" y3="-1.00182997" z3="10.48815097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.27653242" y3="-2.24183641" z3="6.22369086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.69290458" y3="-2.17200379" z3="7.28367215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86637291" y3="0.01772666" z3="6.63099357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95708411" y3="1.02599553" z3="6.21417696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.06355508" y3="2.63281913" z3="7.04875964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.03406098" y3="3.01397374" z3="7.15994753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.71759196" y3="3.49244662" z3="6.82651369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08441134" y3="1.96902453" z3="6.16861842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52676604" y3="1.91296553" z3="8.31313528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59928542" y3="2.64409952" z3="9.13503148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55180849" y3="1.53133701" z3="8.15901939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63447116" y3="0.76318882" z3="8.78440841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03946994" y3="0.35067037" z3="9.72569734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6206163" y3="1.1207566" z3="9.02929993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57814809" y3="-0.41986598" z3="7.8311505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27274407" y3="-1.56833679" z3="8.28615206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34037008" y3="-0.37321056" z3="7.01998665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5691,-1.7287,1.969;-5.9725,-1.6446,.9449;-6.1521,-1.0392,2.6054;-5.7628,-2.7571,2.3233;-4.0747,-1.4099,1.9987;-3.9145,-.3609,1.6838;-3.558,-2.0361,1.2483;-3.401,-1.6406,3.3544;-2.3192,-1.4347,3.263;-3.4944,-2.7013,3.6456;-3.9776,-.7734,4.482;-5.0465,-1.0247,4.6242;-3.9182,.2951,4.217;-3.2933,-1.0205,5.7991;-1.7615,-.1807,7.6436;-2.037,-.9929,8.336;-1.6588,.7347,8.2545;-.4067,-.4871,6.9926;-.1675,.3081,6.2629;-.4938,-1.4265,6.4154;.7457,-.6096,7.9924;.8525,.3414,8.5472;1.6863,-.7395,7.4284;.6059,-1.7635,8.987;.4385,-2.7029,8.4277;-.2941,-1.6165,9.6099;1.8216,-1.9184,9.8965;1.691,-2.7552,10.604;2.7367,-2.1134,9.3102;1.9941,-1.0018,10.4882;-3.2765,-2.2418,6.2237;-3.6929,-2.172,7.2837;-2.8664,.0177,6.631;-2.9571,1.026,6.2142;-5.0636,2.6328,7.0488;-4.0341,3.014,7.1599;-5.7176,3.4924,6.8265;-5.0844,1.969,6.1686;-5.5268,1.913,8.3131;-5.5993,2.6441,9.135;-6.5518,1.5313,8.159;-4.6345,.7632,8.7844;-5.0395,.3507,9.7257;-3.6206,1.1208,9.0293;-4.5781,-.4199,7.8312;-4.2727,-1.5683,8.2862;-5.3404,-.3732,7.02;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261254425369</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">0.002315104446 0.000646108313 0.023370004077 0.008420072351</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="135">-0.121916970 -0.001205644 0.000233098 0.000387392 0.000554507 0.001251686 0.002060257 0.002493687 0.002985699 0.004356476 0.005253684 0.005344624 0.006895550 0.006999343 0.007847608 0.008133495 0.008900514 0.010167850 0.011541505 0.012062727 0.013638979 0.014749847 0.016501294 0.019148769 0.020476742 0.021150863 0.024056761 0.025988660 0.028046049 0.036117826 0.037506888 0.040701340 0.041564906 0.044021578 0.044988479 0.047247509 0.050336682 0.051878972 0.052826904 0.053763796 0.055032940 0.055426141 0.056465937 0.058139965 0.058621304 0.063457355 0.066941910 0.069152177 0.072258268 0.073300299 0.074449804 0.075578670 0.079421024 0.081169746 0.081639410 0.085780174 0.091367230 0.093412676 0.094983337 0.103057926 0.109258343 0.110748660 0.110982677 0.114324031 0.114453883 0.116478630 0.118930850 0.120955029 0.122993015 0.127250701 0.131298229 0.135991271 0.139507740 0.141926433 0.150852037 0.161225753 0.167132056 0.175625966 0.179513879 0.183524955 0.192121679 0.195054623 0.199864300 0.206934918 0.213321733 0.218371504 0.228682601 0.230861408 0.244927282 0.262973145 0.280040770 0.296792328 0.308724032 0.329647869 0.360991851 0.389652682 0.404574434 0.447899957 0.512687755 0.534819908 0.555792082 0.622214322 0.630012805 0.636160377 0.689914273 0.759125483 0.762197467 0.772431256 0.777554464 0.789244520 0.792106760 0.796665736 0.807201552 0.821071125 0.838468065 0.839201622 0.842446481 0.849251556 0.857579209 0.864543023 0.880184103 0.883727839 0.895096823 0.904649575 0.917109271 0.923722027 0.926406415 0.941030362 0.950743398 0.970568144 1.016174023 1.036253039 1.076440051 1.088946190 1.283486644</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="-5.55389416" y3="-1.73813419" z3="1.95940486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94987832" y3="-1.65595462" z3="0.93304824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.14659989" y3="-1.05689416" z3="2.59375876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.7404429" y3="-2.76882203" z3="2.31076931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0624816" y3="-1.40583867" z3="1.9981211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91243251" y3="-0.3557396" z3="1.68655354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.53463805" y3="-2.02310879" z3="1.25052182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.39918717" y3="-1.63340618" z3="3.35851297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31849916" y3="-1.41540036" z3="3.2737322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.48276258" y3="-2.69645123" z3="3.64729391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.99153595" y3="-0.78223001" z3="4.48564792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.05808613" y3="-1.04616093" z3="4.62211517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.94021271" y3="0.29014488" z3="4.22464429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.30571466" y3="-1.02574599" z3="5.80323829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76653344" y3="-0.1830303" z3="7.63927715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04138779" y3="-0.99142973" z3="8.33614236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66045102" y3="0.73470658" z3="8.24607452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.4142258" y3="-0.49491351" z3="6.98486468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.17596745" y3="0.29779406" z3="6.2515608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50567402" y3="-1.43634643" z3="6.41209193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.74138428" y3="-0.61423592" z3="7.9820664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84899596" y3="0.34018971" z3="8.53610329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.68485314" y3="-0.74562791" z3="7.41713904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60266088" y3="-1.76300605" z3="8.98337685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4328455" y3="-2.70521596" z3="8.42882907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2958039" y3="-1.61151524" z3="9.60831297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82142034" y3="-1.91416278" z3="9.89075004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69229846" y3="-2.74780541" z3="10.60221144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73624315" y3="-2.11170543" z3="9.30274517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99661221" y3="-0.99514564" z3="10.47915487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.28959639" y3="-2.24529218" z3="6.23183636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.70300466" y3="-2.17105013" z3="7.2924093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87406333" y3="0.01362068" z3="6.62962254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96522499" y3="1.02052358" z3="6.21021768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.05566199" y3="2.64178433" z3="7.05823734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.02461883" y3="3.02417953" z3="7.17078586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.712063" y3="3.50203188" z3="6.83879398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07480473" y3="1.97841472" z3="6.17500388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52083124" y3="1.91931872" z3="8.32081429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59464045" y3="2.64849472" z3="9.14838845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5479892" y3="1.53807249" z3="8.16378747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63202755" y3="0.76538546" z3="8.7886098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03627438" y3="0.3548414" z3="9.73068887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61612568" y3="1.1170384" z3="9.03090189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5837522" y3="-0.41768712" z3="7.83674439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.27956277" y3="-1.5660111" z3="8.29215449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34814735" y3="-0.36913624" z3="7.02829229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5539,-1.7381,1.9594;-5.9499,-1.656,.933;-6.1466,-1.0569,2.5938;-5.7404,-2.7688,2.3108;-4.0625,-1.4058,1.9981;-3.9124,-.3557,1.6866;-3.5346,-2.0231,1.2505;-3.3992,-1.6334,3.3585;-2.3185,-1.4154,3.2737;-3.4828,-2.6965,3.6473;-3.9915,-.7822,4.4856;-5.0581,-1.0462,4.6221;-3.9402,.2901,4.2246;-3.3057,-1.0257,5.8032;-1.7665,-.183,7.6393;-2.0414,-.9914,8.3361;-1.6605,.7347,8.2461;-.4142,-.4949,6.9849;-.176,.2978,6.2516;-.5057,-1.4363,6.4121;.7414,-.6142,7.9821;.849,.3402,8.5361;1.6849,-.7456,7.4171;.6027,-1.763,8.9834;.4328,-2.7052,8.4288;-.2958,-1.6115,9.6083;1.8214,-1.9142,9.8908;1.6923,-2.7478,10.6022;2.7362,-2.1117,9.3027;1.9966,-.9951,10.4792;-3.2896,-2.2453,6.2318;-3.703,-2.1711,7.2924;-2.8741,.0136,6.6296;-2.9652,1.0205,6.2102;-5.0557,2.6418,7.0582;-4.0246,3.0242,7.1708;-5.7121,3.502,6.8388;-5.0748,1.9784,6.175;-5.5208,1.9193,8.3208;-5.5946,2.6485,9.1484;-6.548,1.5381,8.1638;-4.632,.7654,8.7886;-5.0363,.3548,9.7307;-3.6161,1.117,9.0309;-4.5838,-.4177,7.8367;-4.2796,-1.566,8.2922;-5.3481,-.3691,7.0283;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261298449236</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">0.002300352682 0.000571905748 0.022558116074 0.008420368899</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="135">-0.121922645 -0.000905581 0.000274678 0.000389584 0.000570180 0.001260090 0.002063690 0.002505058 0.002985411 0.004362543 0.005255574 0.005359454 0.006909524 0.007082488 0.007892925 0.008340159 0.008917912 0.010338653 0.011545537 0.012104053 0.013639854 0.014755794 0.016502952 0.019148709 0.020514043 0.021189363 0.024059859 0.025993346 0.028056319 0.036121008 0.037505884 0.040710107 0.041566445 0.044030325 0.045005386 0.047305532 0.050339734 0.051920797 0.052841566 0.053769923 0.055053526 0.055440736 0.056477795 0.058141963 0.058621368 0.063464193 0.066945765 0.069175620 0.072283605 0.073302288 0.074455702 0.075588746 0.079465612 0.081187347 0.081794919 0.085786623 0.091369723 0.093509065 0.095007648 0.103058819 0.109274506 0.110785141 0.110984724 0.114350107 0.114538425 0.116497410 0.118964090 0.120963464 0.123047695 0.127278607 0.131319249 0.135991540 0.139523157 0.141930181 0.150876154 0.161224668 0.167141782 0.175689685 0.179623518 0.183664038 0.192191455 0.195058159 0.199887084 0.206939009 0.213456534 0.218413230 0.228767575 0.230920943 0.244976788 0.262973689 0.280140310 0.296814364 0.309051103 0.329688045 0.361154804 0.389657767 0.404698254 0.447903613 0.512710274 0.534827861 0.555792742 0.622283829 0.630038979 0.636244822 0.689923087 0.759127730 0.762318056 0.772526860 0.777572625 0.789253257 0.792269124 0.797010725 0.807236193 0.821138898 0.838539104 0.839275182 0.842458868 0.849331334 0.857837198 0.864783254 0.880243574 0.883777595 0.895197148 0.904766554 0.917109888 0.923740623 0.926406440 0.941071039 0.951023060 0.971085065 1.016248707 1.036376801 1.076515332 1.089062305 1.283507228</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="-5.5379604" y3="-1.74963663" z3="1.94873431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.9281686" y3="-1.66767561" z3="0.91983768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.14051089" y3="-1.07280572" z3="2.58140998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.71788478" y3="-2.78273741" z3="2.29724474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05072479" y3="-1.4041102" z3="1.99836307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90480255" y3="-0.34979913" z3="1.69225465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.51347935" y3="-2.01563587" z3="1.25004078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38995888" y3="-1.63159074" z3="3.36099154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.31204089" y3="-1.40184191" z3="3.2842192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.46454429" y3="-2.69589729" z3="3.64266344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.99795369" y3="-0.78522597" z3="4.48972991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.06131099" y3="-1.06287518" z3="4.62194926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.95981992" y3="0.28582578" z3="4.23123276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3160461" y3="-1.02685254" z3="5.80824642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77257635" y3="-0.18412484" z3="7.64021772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04746123" y3="-0.99218647" z3="8.33862593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66186447" y3="0.73413146" z3="8.24595234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.42369764" y3="-0.4998887" z3="6.98079232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.18797325" y3="0.28864499" z3="6.24300481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51861502" y3="-1.44350296" z3="6.4117304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.73618085" y3="-0.61765271" z3="7.97278332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84924783" y3="0.33812922" z3="8.52121858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.67397528" y3="-0.75384911" z3="7.40283238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60023425" y3="-1.76310709" z3="8.97842238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42567513" y3="-2.70706491" z3="8.42832662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29446974" y3="-1.60800118" z3="9.60755688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82329121" y3="-1.9128744" z3="9.87944216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69621792" y3="-2.74243301" z3="10.59590469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73356693" y3="-2.11605609" z3="9.28755623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00321448" y3="-0.99115652" z3="10.46145469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.30057781" y3="-2.24701427" z3="6.23702531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71221662" y3="-2.17312962" z3="7.29830008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88346088" y3="0.0137463" z3="6.63450035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97331165" y3="1.01965428" z3="6.21269235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.05260296" y3="2.6481434" z3="7.06588951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01907766" y3="3.02041693" z3="7.17563236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69984148" y3="3.51409821" z3="6.84868707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08139073" y3="1.98781633" z3="6.18232794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51941828" y3="1.92718917" z3="8.32913619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58886105" y3="2.65672219" z3="9.15478626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5474426" y3="1.54981603" z3="8.17346835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63345839" y3="0.77124504" z3="8.79676828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03937846" y3="0.36120079" z3="9.73929139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61601311" y3="1.12130195" z3="9.03946259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58846557" y3="-0.41339284" z3="7.84459745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.28588326" y3="-1.56225637" z3="8.30104289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35582357" y3="-0.36436949" z3="7.03900427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.538,-1.7496,1.9487;-5.9282,-1.6677,.9198;-6.1405,-1.0728,2.5814;-5.7179,-2.7827,2.2972;-4.0507,-1.4041,1.9984;-3.9048,-.3498,1.6923;-3.5135,-2.0156,1.25;-3.39,-1.6316,3.361;-2.312,-1.4018,3.2842;-3.4645,-2.6959,3.6427;-3.998,-.7852,4.4897;-5.0613,-1.0629,4.6219;-3.9598,.2858,4.2312;-3.316,-1.0269,5.8082;-1.7726,-.1841,7.6402;-2.0475,-.9922,8.3386;-1.6619,.7341,8.246;-.4237,-.4999,6.9808;-.188,.2886,6.243;-.5186,-1.4435,6.4117;.7362,-.6177,7.9728;.8492,.3381,8.5212;1.674,-.7538,7.4028;.6002,-1.7631,8.9784;.4257,-2.7071,8.4283;-.2945,-1.608,9.6076;1.8233,-1.9129,9.8794;1.6962,-2.7424,10.5959;2.7336,-2.1161,9.2876;2.0032,-.9912,10.4615;-3.3006,-2.247,6.237;-3.7122,-2.1731,7.2983;-2.8835,.0137,6.6345;-2.9733,1.0197,6.2127;-5.0526,2.6481,7.0659;-4.0191,3.0204,7.1756;-5.6998,3.5141,6.8487;-5.0814,1.9878,6.1823;-5.5194,1.9272,8.3291;-5.5889,2.6567,9.1548;-6.5474,1.5498,8.1735;-4.6335,.7712,8.7968;-5.0394,.3612,9.7393;-3.616,1.1213,9.0395;-4.5885,-.4134,7.8446;-4.2859,-1.5623,8.301;-5.3558,-.3644,7.039;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261334362841</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">0.002865660498 0.000587261433 0.023767303946 0.008420393697</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="135">-0.121922280 -0.000827901 0.000287895 0.000392766 0.000586778 0.001269824 0.002068061 0.002548284 0.002990218 0.004363085 0.005255891 0.005366337 0.006912488 0.007118781 0.007919773 0.008445552 0.008916012 0.010530132 0.011543975 0.012117038 0.013640539 0.014768176 0.016508813 0.019153805 0.020548993 0.021210238 0.024068732 0.025995805 0.028063848 0.036123083 0.037527778 0.040711262 0.041567670 0.044033810 0.045016281 0.047439094 0.050340099 0.051950465 0.052848128 0.053774976 0.055056760 0.055439947 0.056487455 0.058149088 0.058624028 0.063464224 0.066946432 0.069192862 0.072293196 0.073329143 0.074458898 0.075599054 0.079496559 0.081213437 0.081981214 0.085857989 0.091370248 0.093592482 0.095016475 0.103069507 0.109282783 0.110837446 0.110985912 0.114351241 0.114652914 0.116506684 0.119017753 0.120973273 0.123095528 0.127285593 0.131344402 0.135993384 0.139521847 0.141931208 0.150884943 0.161228868 0.167196111 0.175756156 0.179665873 0.183774434 0.192198539 0.195063507 0.199894772 0.206942194 0.213494271 0.218425203 0.228763869 0.230965428 0.244996459 0.262977084 0.280346569 0.296816717 0.309207882 0.329700425 0.361314716 0.389661106 0.404760467 0.447915527 0.512767775 0.534836828 0.555803273 0.622342999 0.630042949 0.636246381 0.689923352 0.759128100 0.762605180 0.772606555 0.777633125 0.789267392 0.792308652 0.797091647 0.807276508 0.821160825 0.838586509 0.839341984 0.842502437 0.849391463 0.857996715 0.865147063 0.880265508 0.883840957 0.895205789 0.904795667 0.917109952 0.923748148 0.926412741 0.941075708 0.951150400 0.971745703 1.016400569 1.036539941 1.076723506 1.089163769 1.283507691</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="-5.52276851" y3="-1.75670468" z3="1.93860419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.90911269" y3="-1.6737505" z3="0.90838067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.13450505" y3="-1.09053957" z3="2.56983105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.69656822" y3="-2.79328868" z3="2.27992429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03733573" y3="-1.39947195" z3="1.99844749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90238116" y3="-0.34452794" z3="1.69750172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.48971205" y3="-2.00170428" z3="1.25234912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.38602279" y3="-1.62580406" z3="3.36494838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30857266" y3="-1.38590826" z3="3.29616605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.45263996" y3="-2.69338343" z3="3.64334509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.00951669" y3="-0.79568791" z3="4.49154856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07064408" y3="-1.08511956" z3="4.61684583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.97928846" y3="0.27911789" z3="4.2374058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.32742569" y3="-1.03329666" z3="5.81170529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77802102" y3="-0.18580368" z3="7.63690023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05111851" y3="-0.98779379" z3="8.3412276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66380684" y3="0.73568678" z3="8.23595922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.43177105" y3="-0.50784702" z3="6.97503526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.19771261" y3="0.27719879" z3="6.23255229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53057795" y3="-1.45410111" z3="6.41169495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.73185464" y3="-0.62173075" z3="7.96288349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8480715" y3="0.33712108" z3="8.50568257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.66858876" y3="-0.76221698" z3="7.39062327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59814492" y3="-1.7606229" z3="8.97560843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41958601" y3="-2.70700512" z3="8.43153904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2938463" y3="-1.60001248" z3="9.60706299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82420555" y3="-1.90856776" z3="9.87338952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.69816622" y3="-2.73601031" z3="10.59304203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73236068" y3="-2.11447373" z3="9.27871053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00802322" y3="-0.98525196" z3="10.45203194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.3142772" y3="-2.25054263" z3="6.24597229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7233214" y3="-2.17079534" z3="7.30685897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89043323" y3="0.00862951" z3="6.63172568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98030655" y3="1.01398437" z3="6.20802843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.04682767" y3="2.65497625" z3="7.07530752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01157901" y3="3.0262536" z3="7.18617209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.69450913" y3="3.52287878" z3="6.86106519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07596282" y3="1.99516466" z3="6.19017099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51447158" y3="1.93377579" z3="8.33726102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57866858" y3="2.66217829" z3="9.16428043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54445988" y3="1.56254397" z3="8.18374568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63319864" y3="0.77286482" z3="8.80191472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03722539" y3="0.36610591" z3="9.74539729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61396568" y3="1.11651388" z3="9.04087432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59613518" y3="-0.41173623" z3="7.85170702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29336776" y3="-1.56015973" z3="8.30746687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36442779" y3="-0.36179804" z3="7.04645642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5228,-1.7567,1.9386;-5.9091,-1.6738,.9084;-6.1345,-1.0905,2.5698;-5.6966,-2.7933,2.2799;-4.0373,-1.3995,1.9984;-3.9024,-.3445,1.6975;-3.4897,-2.0017,1.2523;-3.386,-1.6258,3.3649;-2.3086,-1.3859,3.2962;-3.4526,-2.6934,3.6433;-4.0095,-.7957,4.4915;-5.0706,-1.0851,4.6168;-3.9793,.2791,4.2374;-3.3274,-1.0333,5.8117;-1.778,-.1858,7.6369;-2.0511,-.9878,8.3412;-1.6638,.7357,8.236;-.4318,-.5078,6.975;-.1977,.2772,6.2326;-.5306,-1.4541,6.4117;.7319,-.6217,7.9629;.8481,.3371,8.5057;1.6686,-.7622,7.3906;.5981,-1.7606,8.9756;.4196,-2.707,8.4315;-.2938,-1.6,9.6071;1.8242,-1.9086,9.8734;1.6982,-2.736,10.593;2.7324,-2.1145,9.2787;2.008,-.9853,10.452;-3.3143,-2.2505,6.246;-3.7233,-2.1708,7.3069;-2.8904,.0086,6.6317;-2.9803,1.014,6.208;-5.0468,2.655,7.0753;-4.0116,3.0263,7.1862;-5.6945,3.5229,6.8611;-5.076,1.9952,6.1902;-5.5145,1.9338,8.3373;-5.5787,2.6622,9.1643;-6.5445,1.5625,8.1837;-4.6332,.7729,8.8019;-5.0372,.3661,9.7454;-3.614,1.1165,9.0409;-4.5961,-.4117,7.8517;-4.2934,-1.5602,8.3075;-5.3644,-.3618,7.0465;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261368164673</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">0.002785400453 0.000597601871 0.026106932312 0.008421347596</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="135">-0.121927293 -0.000888790 0.000298937 0.000393769 0.000591491 0.001273119 0.002069866 0.002612690 0.002997494 0.004364916 0.005255768 0.005410654 0.006916789 0.007121079 0.007926391 0.008491990 0.008935354 0.010685911 0.011544715 0.012119534 0.013648512 0.014775471 0.016535226 0.019169037 0.020586536 0.021219374 0.024076328 0.026000406 0.028064043 0.036126969 0.037608714 0.040711962 0.041571867 0.044035610 0.045020633 0.047592215 0.050341780 0.051957889 0.052850620 0.053780560 0.055056989 0.055442112 0.056497310 0.058151605 0.058623499 0.063466701 0.066948024 0.069196072 0.072296757 0.073380883 0.074461368 0.075623143 0.079503972 0.081217826 0.082105780 0.085946774 0.091371434 0.093659693 0.095021726 0.103100157 0.109284863 0.110893191 0.110990046 0.114351589 0.114743054 0.116521466 0.119070770 0.120980351 0.123135568 0.127286627 0.131352628 0.136005209 0.139524103 0.141932744 0.150884999 0.161247029 0.167292059 0.175869386 0.179666753 0.183956580 0.192201003 0.195069956 0.199895559 0.206943104 0.213526806 0.218430185 0.228764879 0.230975189 0.245035370 0.262981593 0.280479386 0.296840574 0.309295978 0.329734122 0.361499154 0.389670318 0.404816435 0.447948729 0.512812424 0.534924238 0.555830447 0.622350335 0.630044870 0.636248445 0.689946690 0.759130088 0.762988540 0.772693201 0.777658519 0.789277521 0.792310698 0.797093122 0.807310765 0.821174345 0.838647675 0.839405001 0.842518324 0.849472152 0.858101807 0.865751763 0.880303007 0.884050236 0.895205986 0.904824230 0.917109917 0.923772219 0.926418604 0.941077430 0.951219888 0.972249874 1.016551019 1.036680432 1.076921451 1.089211443 1.283511642</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="-5.50610359" y3="-1.76934183" z3="1.92851195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.88357471" y3="-1.68817816" z3="0.89499952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.12854087" y3="-1.10661419" z3="2.55765359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.67046129" y3="-2.8069569" z3="2.26873664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02690303" y3="-1.3964018" z3="1.9989492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89693995" y3="-0.33736673" z3="1.70155719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.46835417" y3="-1.99210248" z3="1.25405293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3807641" y3="-1.62154896" z3="3.36845214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30701192" y3="-1.36895895" z3="3.30756953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.43623875" y3="-2.68920851" z3="3.64076231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.01979794" y3="-0.79819536" z3="4.49662782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.07686124" y3="-1.10172749" z3="4.61731696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.00272558" y3="0.27537757" z3="4.24616565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.33898217" y3="-1.03457538" z3="5.8167149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78340201" y3="-0.18773487" z3="7.63584906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05748581" y3="-0.99013343" z3="8.34151301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66497811" y3="0.73425259" z3="8.23473339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.44031895" y3="-0.51352533" z3="6.96928481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.20723843" y3="0.26843597" z3="6.22315488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54282586" y3="-1.4615207" z3="6.40874096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.72689157" y3="-0.62639191" z3="7.95361542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84738363" y3="0.33426172" z3="8.49248537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.66054162" y3="-0.77114996" z3="7.37799349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59498577" y3="-1.76146487" z3="8.97148102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41281169" y3="-2.7100284" z3="8.43166302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29431781" y3="-1.59700293" z3="9.60626533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82519583" y3="-1.90686101" z3="9.8636023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70182924" y3="-2.72850113" z3="10.58933732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73020215" y3="-2.11898855" z3="9.26615606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01339474" y3="-0.98015271" z3="10.43497593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.32465386" y3="-2.25327713" z3="6.25077277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73078897" y3="-2.17323831" z3="7.31229074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.899608" y3="0.00852865" z3="6.63597799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98864002" y3="1.01251635" z3="6.2094386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0425316" y3="2.66224875" z3="7.08245928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.00542452" y3="3.02492586" z3="7.1882317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.68404192" y3="3.53421782" z3="6.87021172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08084472" y3="2.00410476" z3="6.19784414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51102253" y3="1.94156847" z3="8.34507985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57549698" y3="2.66945826" z3="9.17413264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54218855" y3="1.5703907" z3="8.18975938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63216233" y3="0.77856575" z3="8.80856134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03756474" y3="0.37170237" z3="9.75272409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.61113095" y3="1.12033123" z3="9.04740714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59963987" y3="-0.40785888" z3="7.85812245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.29960561" y3="-1.55633993" z3="8.31598447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37154881" y3="-0.35620273" z3="7.05743184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5061,-1.7693,1.9285;-5.8836,-1.6882,.895;-6.1285,-1.1066,2.5577;-5.6705,-2.807,2.2687;-4.0269,-1.3964,1.9989;-3.8969,-.3374,1.7016;-3.4684,-1.9921,1.2541;-3.3808,-1.6215,3.3685;-2.307,-1.369,3.3076;-3.4362,-2.6892,3.6408;-4.0198,-.7982,4.4966;-5.0769,-1.1017,4.6173;-4.0027,.2754,4.2462;-3.339,-1.0346,5.8167;-1.7834,-.1877,7.6358;-2.0575,-.9901,8.3415;-1.665,.7343,8.2347;-.4403,-.5135,6.9693;-.2072,.2684,6.2232;-.5428,-1.4615,6.4087;.7269,-.6264,7.9536;.8474,.3343,8.4925;1.6605,-.7711,7.378;.595,-1.7615,8.9715;.4128,-2.71,8.4317;-.2943,-1.597,9.6063;1.8252,-1.9069,9.8636;1.7018,-2.7285,10.5893;2.7302,-2.119,9.2662;2.0134,-.9802,10.435;-3.3247,-2.2533,6.2508;-3.7308,-2.1732,7.3123;-2.8996,.0085,6.636;-2.9886,1.0125,6.2094;-5.0425,2.6622,7.0825;-4.0054,3.0249,7.1882;-5.684,3.5342,6.8702;-5.0808,2.0041,6.1978;-5.511,1.9416,8.3451;-5.5755,2.6695,9.1741;-6.5422,1.5704,8.1898;-4.6322,.7786,8.8086;-5.0376,.3717,9.7527;-3.6111,1.1203,9.0474;-4.5996,-.4079,7.8581;-4.2996,-1.5563,8.316;-5.3715,-.3562,7.0574;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261398146168</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">0.002856135313 0.000630154668 0.024123829451 0.008421217133</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="135">-0.121927060 -0.000946756 0.000300133 0.000393462 0.000592986 0.001274804 0.002069939 0.002644275 0.003003769 0.004374493 0.005256711 0.005477958 0.006922568 0.007124537 0.007927058 0.008502172 0.008993321 0.010766250 0.011552727 0.012134365 0.013665311 0.014780961 0.016564618 0.019194427 0.020624721 0.021220751 0.024088409 0.025999543 0.028068398 0.036167619 0.037766880 0.040713959 0.041586195 0.044036175 0.045021306 0.047716419 0.050342567 0.051957159 0.052851695 0.053785331 0.055059295 0.055448544 0.056504743 0.058154794 0.058623134 0.063466495 0.066952016 0.069200647 0.072317150 0.073454604 0.074465662 0.075656631 0.079507773 0.081220655 0.082183546 0.086068292 0.091377065 0.093706426 0.095025695 0.103149118 0.109288769 0.110948465 0.111016885 0.114353106 0.114810613 0.116551451 0.119124345 0.120988459 0.123184359 0.127286689 0.131352030 0.136023774 0.139525915 0.141934443 0.150889993 0.161277539 0.167387435 0.175970013 0.179672492 0.184145709 0.192200979 0.195073337 0.199896120 0.206944698 0.213533582 0.218433032 0.228765538 0.230990366 0.245106643 0.262985210 0.280668656 0.296911596 0.309364510 0.329748980 0.361631038 0.389687200 0.404869635 0.448008767 0.512887452 0.535118071 0.555864274 0.622354554 0.630057403 0.636250010 0.689990720 0.759130421 0.763471454 0.772794496 0.777701763 0.789297267 0.792310977 0.797117970 0.807325504 0.821181216 0.838714578 0.839451614 0.842518776 0.849566743 0.858157067 0.866409640 0.880314838 0.884167223 0.895206572 0.904828286 0.917113179 0.923824996 0.926420850 0.941100063 0.951220158 0.972757095 1.016745472 1.036944508 1.077160856 1.089245557 1.283513424</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="-5.49016367" y3="-1.77586556" z3="1.91861057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.8655504" y3="-1.69296472" z3="0.88413382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.12167946" y3="-1.12631218" z3="2.54716262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.64996835" y3="-2.81859973" z3="2.2508681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01223596" y3="-1.39180955" z3="2.00003585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89287115" y3="-0.33186924" z3="1.70992383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44423034" y3="-1.97791113" z3="1.2556745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37306225" y3="-1.61650851" z3="3.3728884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29994116" y3="-1.35405291" z3="3.31980541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.42202316" y3="-2.68783817" z3="3.64128979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.02765352" y3="-0.80800216" z3="4.49949274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.08246152" y3="-1.12368147" z3="4.61466496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.01928441" y3="0.26855557" z3="4.2511831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34946147" y3="-1.03924702" z3="5.82177672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78911967" y3="-0.18836611" z3="7.63495527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0610616" y3="-0.98548043" z3="8.34560149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66631837" y3="0.7360099" z3="8.22794879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.44965249" y3="-0.52043442" z3="6.9645735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.21985015" y3="0.25719071" z3="6.21344528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55641946" y3="-1.47102952" z3="6.41004549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.72197851" y3="-0.63018334" z3="7.94284706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84651994" y3="0.33275281" z3="8.47643396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.65256577" y3="-0.77908639" z3="7.36338827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59284931" y3="-1.76011372" z3="8.96625537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.40589405" y3="-2.71052053" z3="8.43217791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2927216" y3="-1.59068536" z3="9.60423374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82640239" y3="-1.90442091" z3="9.85437042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70351625" y3="-2.72482883" z3="10.58275815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72811766" y3="-2.11936721" z3="9.25338513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01864834" y3="-0.97638728" z3="10.42276256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.33824226" y3="-2.25496802" z3="6.26070692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74132881" y3="-2.16982683" z3="7.32270512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90733741" y3="0.00539491" z3="6.63606333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99624091" y3="1.00883188" z3="6.2078243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.03899886" y3="2.66678542" z3="7.0893916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.99960963" y3="3.02784699" z3="7.19753593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67778206" y3="3.54159495" z3="6.87928064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07802329" y3="2.00970349" z3="6.20222294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50855079" y3="1.94798073" z3="8.35235322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56456509" y3="2.67675426" z3="9.17866003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54131476" y3="1.58434155" z3="8.2020615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63382797" y3="0.78169233" z3="8.8152271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03846819" y3="0.37850962" z3="9.7604059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.611412" y3="1.11899938" z3="9.05170451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60691371" y3="-0.40521847" z3="7.86672883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3057652" y3="-1.55388361" z3="8.32392112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37986518" y3="-0.35414387" z3="7.06586609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4902,-1.7759,1.9186;-5.8656,-1.693,.8841;-6.1217,-1.1263,2.5472;-5.65,-2.8186,2.2509;-4.0122,-1.3918,2;-3.8929,-.3319,1.7099;-3.4442,-1.9779,1.2557;-3.3731,-1.6165,3.3729;-2.2999,-1.3541,3.3198;-3.422,-2.6878,3.6413;-4.0277,-.808,4.4995;-5.0825,-1.1237,4.6147;-4.0193,.2686,4.2512;-3.3495,-1.0392,5.8218;-1.7891,-.1884,7.635;-2.0611,-.9855,8.3456;-1.6663,.736,8.2279;-.4497,-.5204,6.9646;-.2199,.2572,6.2134;-.5564,-1.471,6.41;.722,-.6302,7.9428;.8465,.3328,8.4764;1.6526,-.7791,7.3634;.5928,-1.7601,8.9663;.4059,-2.7105,8.4322;-.2927,-1.5907,9.6042;1.8264,-1.9044,9.8544;1.7035,-2.7248,10.5828;2.7281,-2.1194,9.2534;2.0186,-.9764,10.4228;-3.3382,-2.255,6.2607;-3.7413,-2.1698,7.3227;-2.9073,.0054,6.6361;-2.9962,1.0088,6.2078;-5.039,2.6668,7.0894;-3.9996,3.0278,7.1975;-5.6778,3.5416,6.8793;-5.078,2.0097,6.2022;-5.5086,1.948,8.3524;-5.5646,2.6768,9.1787;-6.5413,1.5843,8.2021;-4.6338,.7817,8.8152;-5.0385,.3785,9.7604;-3.6114,1.119,9.0517;-4.6069,-.4052,7.8667;-4.3058,-1.5539,8.3239;-5.3799,-.3541,7.0659;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261427677757</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">0.002742239909 0.000617728146 0.028037599662 0.008422311624</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="135">-0.121931158 -0.000935526 0.000302565 0.000393280 0.000599449 0.001274676 0.002079377 0.002651950 0.003004301 0.004388966 0.005257412 0.005540021 0.006924887 0.007149973 0.007940997 0.008504141 0.009062405 0.010785425 0.011562245 0.012157950 0.013682687 0.014786156 0.016583840 0.019211159 0.020651602 0.021221934 0.024091154 0.026000055 0.028086270 0.036253096 0.038006397 0.040716938 0.041609407 0.044037477 0.045021654 0.047793772 0.050343476 0.051969486 0.052853418 0.053788895 0.055063597 0.055451921 0.056508354 0.058154604 0.058624890 0.063474213 0.066953924 0.069202678 0.072361887 0.073514676 0.074473456 0.075704406 0.079510017 0.081226609 0.082193420 0.086144606 0.091385337 0.093761850 0.095035743 0.103195455 0.109294748 0.110966727 0.111104987 0.114354369 0.114847447 0.116590770 0.119158422 0.120995912 0.123243982 0.127287897 0.131361212 0.136045376 0.139526302 0.141935287 0.150904362 0.161310615 0.167463260 0.176109697 0.179719133 0.184421902 0.192201530 0.195092023 0.199896965 0.206945672 0.213552226 0.218441685 0.228777662 0.231042051 0.245173347 0.262985493 0.280759570 0.296939175 0.309395599 0.329809055 0.361701787 0.389710176 0.404906590 0.448053222 0.512952682 0.535436404 0.555918761 0.622428288 0.630106797 0.636254574 0.690062904 0.759131047 0.763833299 0.772871390 0.777731791 0.789311085 0.792313939 0.797197604 0.807328586 0.821193945 0.838811763 0.839481116 0.842533762 0.849685200 0.858209525 0.867057079 0.880330513 0.884374892 0.895209222 0.904842734 0.917129019 0.923945262 0.926421175 0.941161928 0.951232042 0.973140006 1.016865267 1.037286528 1.077249595 1.089250095 1.283521150</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="-5.47355244" y3="-1.78834393" z3="1.90849516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.83923436" y3="-1.70527427" z3="0.87109557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.11654216" y3="-1.14215468" z3="2.53421663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.62193075" y3="-2.83123047" z3="2.23767659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00277844" y3="-1.38789701" z3="2.00108167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88993489" y3="-0.32450686" z3="1.71347435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.4232441" y3="-1.96651763" z3="1.25917272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.37032148" y3="-1.61169854" z3="3.37684958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30105462" y3="-1.33709609" z3="3.33228921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.40746355" y3="-2.68276524" z3="3.63955307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.03991341" y3="-0.81180446" z3="4.50345331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09027386" y3="-1.14058643" z3="4.61168119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.04390998" y3="0.26389674" z3="4.26098057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36142318" y3="-1.04292093" z3="5.82582767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79459239" y3="-0.19068148" z3="7.63258993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0665441" y3="-0.98643939" z3="8.34595443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66867039" y3="0.73518254" z3="8.22356887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.45739051" y3="-0.5261727" z3="6.95866391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.22786203" y3="0.24921096" z3="6.20433583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56722152" y3="-1.47840564" z3="6.40675338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.71742653" y3="-0.63418889" z3="7.93440508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84590167" y3="0.33101592" z3="8.46308323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.64609817" y3="-0.78777515" z3="7.35260291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58967651" y3="-1.75907277" z3="8.96384092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39871145" y3="-2.71162698" z3="8.4342479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29350512" y3="-1.58489587" z3="9.60453545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82689369" y3="-1.90223317" z3="9.84636805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70642384" y3="-2.71729632" z3="10.58023449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72534724" y3="-2.12336597" z3="9.2425343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02465725" y3="-0.97154628" z3="10.40783456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.34944764" y3="-2.25898051" z3="6.2659821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.75089298" y3="-2.17259503" z3="7.32851716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.91626256" y3="0.00286993" z3="6.6380496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00435618" y3="1.00491757" z3="6.2067774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.03340985" y3="2.67417518" z3="7.09717344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.99267642" y3="3.02742247" z3="7.19895147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6690646" y3="3.55198939" z3="6.88907248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08131844" y3="2.01697935" z3="6.21278925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50290188" y3="1.95590873" z3="8.36032181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55970325" y3="2.68338377" z3="9.19068989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53731202" y3="1.59253456" z3="8.2080611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63113505" y3="0.78603475" z3="8.8202655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03503379" y3="0.38371638" z3="9.76641347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60682707" y3="1.11931301" z3="9.0541472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61086791" y3="-0.40208332" z3="7.87255534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3127632" y3="-1.55008107" z3="8.33193793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38728427" y3="-0.34897686" z3="7.07624619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4736,-1.7883,1.9085;-5.8392,-1.7053,.8711;-6.1165,-1.1422,2.5342;-5.6219,-2.8312,2.2377;-4.0028,-1.3879,2.0011;-3.8899,-.3245,1.7135;-3.4232,-1.9665,1.2592;-3.3703,-1.6117,3.3768;-2.3011,-1.3371,3.3323;-3.4075,-2.6828,3.6396;-4.0399,-.8118,4.5035;-5.0903,-1.1406,4.6117;-4.0439,.2639,4.261;-3.3614,-1.0429,5.8258;-1.7946,-.1907,7.6326;-2.0665,-.9864,8.346;-1.6687,.7352,8.2236;-.4574,-.5262,6.9587;-.2279,.2492,6.2043;-.5672,-1.4784,6.4068;.7174,-.6342,7.9344;.8459,.331,8.4631;1.6461,-.7878,7.3526;.5897,-1.7591,8.9638;.3987,-2.7116,8.4342;-.2935,-1.5849,9.6045;1.8269,-1.9022,9.8464;1.7064,-2.7173,10.5802;2.7253,-2.1234,9.2425;2.0247,-.9715,10.4078;-3.3494,-2.259,6.266;-3.7509,-2.1726,7.3285;-2.9163,.0029,6.638;-3.0044,1.0049,6.2068;-5.0334,2.6742,7.0972;-3.9927,3.0274,7.199;-5.6691,3.552,6.8891;-5.0813,2.017,6.2128;-5.5029,1.9559,8.3603;-5.5597,2.6834,9.1907;-6.5373,1.5925,8.2081;-4.6311,.786,8.8203;-5.035,.3837,9.7664;-3.6068,1.1193,9.0541;-4.6109,-.4021,7.8726;-4.3128,-1.5501,8.3319;-5.3873,-.349,7.0762;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261456994184</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">0.002413009140 0.000594777925 0.024535908864 0.008420238308</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="135">-0.121930585 -0.000832231 0.000322548 0.000393134 0.000603405 0.001274614 0.002104198 0.002651221 0.003004428 0.004400800 0.005257750 0.005579260 0.006924875 0.007178284 0.007969820 0.008504842 0.009110583 0.010787163 0.011574518 0.012167451 0.013686828 0.014795847 0.016588825 0.019223904 0.020658632 0.021222796 0.024092744 0.025998590 0.028109110 0.036338593 0.038306126 0.040718887 0.041631435 0.044041067 0.045028171 0.047818981 0.050344610 0.051997050 0.052854291 0.053791242 0.055068254 0.055452719 0.056508595 0.058157456 0.058624543 0.063496006 0.066955855 0.069207416 0.072414885 0.073564701 0.074482812 0.075736823 0.079512719 0.081229757 0.082196137 0.086200380 0.091392747 0.093812842 0.095049188 0.103223715 0.109296632 0.110972550 0.111182926 0.114354773 0.114869371 0.116647296 0.119175268 0.121004036 0.123326784 0.127288438 0.131381755 0.136058534 0.139535813 0.141935474 0.150923810 0.161328956 0.167498106 0.176221758 0.179796049 0.184615724 0.192202077 0.195127838 0.199899290 0.206947650 0.213560916 0.218446918 0.228796146 0.231067355 0.245243606 0.262986710 0.280893016 0.296976956 0.309407208 0.329824208 0.361712730 0.389737670 0.404931590 0.448092471 0.513047307 0.535775397 0.555969057 0.622543981 0.630204907 0.636259515 0.690122266 0.759131325 0.764129283 0.772913919 0.777817004 0.789323952 0.792315259 0.797289253 0.807328929 0.821201404 0.838929635 0.839489310 0.842581169 0.849764585 0.858255249 0.867480477 0.880336317 0.884436075 0.895219903 0.904852143 0.917157328 0.924081653 0.926422434 0.941266828 0.951306676 0.973535536 1.017006797 1.037752073 1.077317648 1.089251079 1.283560619</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="-5.45659272" y3="-1.79530311" z3="1.89902988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81984986" y3="-1.71221946" z3="0.86012641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10853134" y3="-1.16344268" z3="2.52523392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.59985091" y3="-2.84362293" z3="2.22180817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.988185" y3="-1.38248063" z3="2.00223526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88536336" y3="-0.31776951" z3="1.72167721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.39870819" y3="-1.95167882" z3="1.26113791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.36289702" y3="-1.60533212" z3="3.38165188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29497092" y3="-1.32030357" z3="3.34446965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.39293225" y3="-2.67932752" z3="3.64077208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.04798367" y3="-0.81941737" z3="4.50748335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.09555656" y3="-1.16109015" z3="4.61209529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06156208" y3="0.25835575" z3="4.26563967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.372303" y3="-1.04505356" z3="5.83144926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79961237" y3="-0.19139328" z3="7.63175546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07090513" y3="-0.98404905" z3="8.34853682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6686408" y3="0.73577411" z3="8.21898613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.46651117" y3="-0.53323088" z3="6.95361277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.24004985" y3="0.23743652" z3="6.19442521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58106282" y3="-1.48771551" z3="6.40744101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.71271431" y3="-0.6394934" z3="7.92325531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84567452" y3="0.32749909" z3="8.44742118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.63764795" y3="-0.79741642" z3="7.33737032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58749039" y3="-1.75984855" z3="8.95760884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39223105" y3="-2.71423538" z3="8.43355884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29219395" y3="-1.58096065" z3="9.60143164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82823835" y3="-1.9008281" z3="9.83644213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.70853925" y3="-2.71265644" z3="10.57428705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72437632" y3="-2.12596083" z3="9.23019778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02912837" y3="-0.96786972" z3="10.39371955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.36191752" y3="-2.25994598" z3="6.27464824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.75881819" y3="-2.17042835" z3="7.33738484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92362802" y3="0.00182222" z3="6.63933828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01175689" y3="1.00334072" z3="6.20646746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.03218616" y3="2.67732705" z3="7.10192368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98931926" y3="3.02912923" z3="7.20443997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.66392952" y3="3.55757573" z3="6.89474388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08143124" y3="2.02086794" z3="6.21469961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50169931" y3="1.96244636" z3="8.36730623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55013085" y3="2.6922793" z3="9.19325255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53744021" y3="1.605179" z3="8.22083158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63301559" y3="0.79121263" z3="8.82837694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03790634" y3="0.39128705" z3="9.77554161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60732335" y3="1.12237446" z3="9.06189986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61691583" y3="-0.39839329" z3="7.88228194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.31705008" y3="-1.54686217" z3="8.3409646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39479324" y3="-0.34624045" z3="7.08639058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4566,-1.7953,1.899;-5.8198,-1.7122,.8601;-6.1085,-1.1634,2.5252;-5.5999,-2.8436,2.2218;-3.9882,-1.3825,2.0022;-3.8854,-.3178,1.7217;-3.3987,-1.9517,1.2611;-3.3629,-1.6053,3.3817;-2.295,-1.3203,3.3445;-3.3929,-2.6793,3.6408;-4.048,-.8194,4.5075;-5.0956,-1.1611,4.6121;-4.0616,.2584,4.2656;-3.3723,-1.0451,5.8314;-1.7996,-.1914,7.6318;-2.0709,-.984,8.3485;-1.6686,.7358,8.219;-.4665,-.5332,6.9536;-.24,.2374,6.1944;-.5811,-1.4877,6.4074;.7127,-.6395,7.9233;.8457,.3275,8.4474;1.6376,-.7974,7.3374;.5875,-1.7598,8.9576;.3922,-2.7142,8.4336;-.2922,-1.581,9.6014;1.8282,-1.9008,9.8364;1.7085,-2.7127,10.5743;2.7244,-2.126,9.2302;2.0291,-.9679,10.3937;-3.3619,-2.2599,6.2746;-3.7588,-2.1704,7.3374;-2.9236,.0018,6.6393;-3.0118,1.0033,6.2065;-5.0322,2.6773,7.1019;-3.9893,3.0291,7.2044;-5.6639,3.5576,6.8947;-5.0814,2.0209,6.2147;-5.5017,1.9624,8.3673;-5.5501,2.6923,9.1933;-6.5374,1.6052,8.2208;-4.633,.7912,8.8284;-5.0379,.3913,9.7755;-3.6073,1.1224,9.0619;-4.6169,-.3984,7.8823;-4.3171,-1.5469,8.341;-5.3948,-.3462,7.0864;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261484775799</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">0.001901299504 0.000537703411 0.028073549641 0.008423381328</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="135">-0.121940349 -0.000640191 0.000337181 0.000392988 0.000605005 0.001274019 0.002132512 0.002660604 0.003004147 0.004414070 0.005258761 0.005598400 0.006926563 0.007189173 0.007998832 0.008505857 0.009134639 0.010787879 0.011576580 0.012173576 0.013687322 0.014810721 0.016590314 0.019225533 0.020658198 0.021225630 0.024104007 0.025997310 0.028125529 0.036406174 0.038583708 0.040719256 0.041645455 0.044051440 0.045049093 0.047822107 0.050345150 0.052021571 0.052857121 0.053792974 0.055070299 0.055453139 0.056509379 0.058171257 0.058627036 0.063512530 0.066956674 0.069215038 0.072476400 0.073591142 0.074487052 0.075763015 0.079516224 0.081235960 0.082200862 0.086200631 0.091397085 0.093873628 0.095068609 0.103232951 0.109299813 0.110974912 0.111211445 0.114355275 0.114880945 0.116710050 0.119179394 0.121017574 0.123409785 0.127288710 0.131409361 0.136070935 0.139562516 0.141935767 0.150939219 0.161332141 0.167510481 0.176357481 0.179891916 0.184766877 0.192205091 0.195167582 0.199900623 0.206951207 0.213593477 0.218454317 0.228844399 0.231131971 0.245281199 0.262992782 0.280938292 0.296996091 0.309408738 0.329869800 0.361714813 0.389753856 0.404942709 0.448118622 0.513101392 0.536057486 0.556023526 0.622723842 0.630338565 0.636275441 0.690165420 0.759134174 0.764289444 0.772923362 0.777874678 0.789324491 0.792316082 0.797353762 0.807330130 0.821207582 0.839086229 0.839490149 0.842678736 0.849812437 0.858314714 0.867739276 0.880361502 0.884547985 0.895239072 0.904908846 0.917182188 0.924247367 0.926423354 0.941366663 0.951343042 0.973771334 1.017090081 1.038076606 1.077324546 1.089258558 1.283697944</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="-5.44018894" y3="-1.80722332" z3="1.88885001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.79506012" y3="-1.72131036" z3="0.84799845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10382927" y3="-1.18064202" z3="2.51223884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.57177736" y3="-2.85632602" z3="2.20593624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.97871789" y3="-1.3783151" z3="2.00410021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88417346" y3="-0.31071902" z3="1.72768907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.37853576" y3="-1.93831591" z3="1.2645028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35858237" y3="-1.60110133" z3="3.38577427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29445518" y3="-1.30466667" z3="3.35744836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.3779649" y3="-2.67559191" z3="3.63870974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.05831131" y3="-0.82518852" z3="4.51098126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1014001" y3="-1.17905094" z3="4.60748056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.08342054" y3="0.25211829" z3="4.27512281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38348559" y3="-1.0501374" z3="5.83584814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.80504411" y3="-0.19331415" z3="7.62956866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07486888" y3="-0.98266143" z3="8.35025697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67084099" y3="0.73595367" z3="8.2128943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.47447048" y3="-0.53900483" z3="6.94797056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.24882856" y3="0.22954355" z3="6.1855247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59185626" y3="-1.49531801" z3="6.4046537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.70789922" y3="-0.64276886" z3="7.91454217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84464039" y3="0.32671615" z3="8.43320266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.63097565" y3="-0.80546863" z3="7.32635626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58407303" y3="-1.75761881" z3="8.95526119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38410371" y3="-2.71404116" z3="8.43619475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29248347" y3="-1.57348667" z3="9.60190319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82822123" y3="-1.89864675" z3="9.82809802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71008398" y3="-2.70756903" z3="10.56976447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7193742" y3="-2.12901711" z3="9.21778723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03538713" y3="-0.96409973" z3="10.37972696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.37504629" y3="-2.26333338" z3="6.28246005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.76930825" y3="-2.16979556" z3="7.34566068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93208427" y3="-0.00153729" z3="6.64070835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.019138" y3="0.99843177" z3="6.20462374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02643765" y3="2.68431125" z3="7.10981007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98197606" y3="3.02894301" z3="7.20793085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.65538609" y3="3.56777827" z3="6.90483951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08359986" y3="2.02759927" z3="6.22540725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49642417" y3="1.96994686" z3="8.37502182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54442925" y3="2.69839963" z3="9.2047861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5338667" y3="1.61412666" z3="8.22750623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63085296" y3="0.79464078" z3="8.83292766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03309249" y3="0.39752196" z3="9.78143053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60350457" y3="1.12081555" z3="9.06175324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62180918" y3="-0.39589973" z3="7.88846466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32443545" y3="-1.54306086" z3="8.34944976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40255577" y3="-0.34227889" z3="7.09618478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4402,-1.8072,1.8889;-5.7951,-1.7213,.848;-6.1038,-1.1806,2.5122;-5.5718,-2.8563,2.2059;-3.9787,-1.3783,2.0041;-3.8842,-.3107,1.7277;-3.3785,-1.9383,1.2645;-3.3586,-1.6011,3.3858;-2.2945,-1.3047,3.3574;-3.378,-2.6756,3.6387;-4.0583,-.8252,4.511;-5.1014,-1.1791,4.6075;-4.0834,.2521,4.2751;-3.3835,-1.0501,5.8358;-1.805,-.1933,7.6296;-2.0749,-.9827,8.3503;-1.6708,.736,8.2129;-.4745,-.539,6.948;-.2488,.2295,6.1855;-.5919,-1.4953,6.4047;.7079,-.6428,7.9145;.8446,.3267,8.4332;1.631,-.8055,7.3264;.5841,-1.7576,8.9553;.3841,-2.714,8.4362;-.2925,-1.5735,9.6019;1.8282,-1.8986,9.8281;1.7101,-2.7076,10.5698;2.7194,-2.129,9.2178;2.0354,-.9641,10.3797;-3.375,-2.2633,6.2825;-3.7693,-2.1698,7.3457;-2.9321,-.0015,6.6407;-3.0191,.9984,6.2046;-5.0264,2.6843,7.1098;-3.982,3.0289,7.2079;-5.6554,3.5678,6.9048;-5.0836,2.0276,6.2254;-5.4964,1.9699,8.375;-5.5444,2.6984,9.2048;-6.5339,1.6141,8.2275;-4.6309,.7946,8.8329;-5.0331,.3975,9.7814;-3.6035,1.1208,9.0618;-4.6218,-.3959,7.8885;-4.3244,-1.5431,8.3494;-5.4026,-.3423,7.0962;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261511369418</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">0.001734982485 0.000473302246 0.025012551228 0.008423363981</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="135">-0.121944676 -0.000520304 0.000368511 0.000394566 0.000605485 0.001274576 0.002153175 0.002691861 0.003004908 0.004428856 0.005258670 0.005605667 0.006937880 0.007188639 0.008020801 0.008506763 0.009146986 0.010789212 0.011575684 0.012176784 0.013689316 0.014838329 0.016592778 0.019225641 0.020673315 0.021227645 0.024132009 0.025996338 0.028132499 0.036445938 0.038787400 0.040719281 0.041652202 0.044070612 0.045082024 0.047822379 0.050346485 0.052032506 0.052860111 0.053794211 0.055070834 0.055455981 0.056514210 0.058181328 0.058626056 0.063519041 0.066957886 0.069233588 0.072519639 0.073608627 0.074486720 0.075773848 0.079530440 0.081236862 0.082203553 0.086200704 0.091399325 0.093918129 0.095084856 0.103234098 0.109307602 0.110976847 0.111213647 0.114357149 0.114890155 0.116766902 0.119182274 0.121031728 0.123495447 0.127288880 0.131423320 0.136074886 0.139592336 0.141935930 0.150947800 0.161332257 0.167513090 0.176456514 0.179968872 0.184809458 0.192207113 0.195187726 0.199901207 0.206959337 0.213605446 0.218457951 0.228870848 0.231155733 0.245312231 0.263001441 0.281022267 0.297040080 0.309420092 0.329878972 0.361746657 0.389768242 0.404945989 0.448145638 0.513161391 0.536211462 0.556062631 0.622843907 0.630491939 0.636281710 0.690173312 0.759134605 0.764394928 0.772923812 0.777984833 0.789324547 0.792316652 0.797380277 0.807331127 0.821208381 0.839219469 0.839496186 0.842773044 0.849826971 0.858376144 0.867814476 0.880381743 0.884569905 0.895247355 0.904957494 0.917191098 0.924352104 0.926423695 0.941431734 0.951409395 0.974023309 1.017226033 1.038316538 1.077327049 1.089267297 1.283939030</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="-5.42227609" y3="-1.81474791" z3="1.88061322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.77351921" y3="-1.72916708" z3="0.83780447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09521112" y3="-1.20208714" z3="2.50454943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.54694691" y3="-2.86855816" z3="2.19169192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96468635" y3="-1.37197166" z3="2.00596908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88002052" y3="-0.30279283" z3="1.73482256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.35352321" y3="-1.9228353" z3="1.26838919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.35342352" y3="-1.59336074" z3="3.39159217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29129206" y3="-1.28596223" z3="3.37028824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36392818" y3="-2.66945527" z3="3.64153595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.068339" y3="-0.83082903" z3="4.51560381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.10817436" y3="-1.19748924" z3="4.60834181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10339472" y3="0.24776017" z3="4.28122314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3949352" y3="-1.05170466" z3="5.84139627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81015703" y3="-0.19429034" z3="7.62872356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08003688" y3="-0.98181645" z3="8.352123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67124252" y3="0.73593197" z3="8.20957449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.48343606" y3="-0.54562775" z3="6.94260997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.26026276" y3="0.21864889" z3="6.17589772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.60568619" y3="-1.50370083" z3="6.40442563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.70328668" y3="-0.64882175" z3="7.90353509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84492328" y3="0.32212525" z3="8.41800219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.62277658" y3="-0.81606226" z3="7.31153274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58154897" y3="-1.75936682" z3="8.94877282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37752941" y3="-2.71745159" z3="8.43477328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29227091" y3="-1.57058228" z3="9.59809989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.82905584" y3="-1.89816951" z3="9.8184499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71219198" y3="-2.7014349" z3="10.56550817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71966472" y3="-2.13373294" z3="9.20721666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03925233" y3="-0.96076943" z3="10.36461909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.38491998" y3="-2.26542958" z3="6.28910827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.77582842" y3="-2.17071863" z3="7.35338806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94061086" y3="-0.00224114" z3="6.64339579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02813339" y3="0.99749651" z3="6.20605301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02608471" y3="2.68666512" z3="7.1125885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98046914" y3="3.03061697" z3="7.20777573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.65297245" y3="3.57094602" z3="6.90767208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08543129" y3="2.02909757" z3="6.22730775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49374082" y3="1.97678726" z3="8.38134271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.53415711" y3="2.70809606" z3="9.20689191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53252587" y3="1.62564204" z3="8.23991172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63071468" y3="0.80064435" z3="8.84033054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03454667" y3="0.40457351" z3="9.7900142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.60190044" y3="1.12565943" z3="9.06941207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62580834" y3="-0.39179274" z3="7.89715301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32798616" y3="-1.5399451" z3="8.35830856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40912072" y3="-0.33843853" z3="7.10701251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4223,-1.8147,1.8806;-5.7735,-1.7292,.8378;-6.0952,-1.2021,2.5045;-5.5469,-2.8686,2.1917;-3.9647,-1.372,2.006;-3.88,-.3028,1.7348;-3.3535,-1.9228,1.2684;-3.3534,-1.5934,3.3916;-2.2913,-1.286,3.3703;-3.3639,-2.6695,3.6415;-4.0683,-.8308,4.5156;-5.1082,-1.1975,4.6083;-4.1034,.2478,4.2812;-3.3949,-1.0517,5.8414;-1.8102,-.1943,7.6287;-2.08,-.9818,8.3521;-1.6712,.7359,8.2096;-.4834,-.5456,6.9426;-.2603,.2186,6.1759;-.6057,-1.5037,6.4044;.7033,-.6488,7.9035;.8449,.3221,8.418;1.6228,-.8161,7.3115;.5815,-1.7594,8.9488;.3775,-2.7175,8.4348;-.2923,-1.5706,9.5981;1.8291,-1.8982,9.8184;1.7122,-2.7014,10.5655;2.7197,-2.1337,9.2072;2.0393,-.9608,10.3646;-3.3849,-2.2654,6.2891;-3.7758,-2.1707,7.3534;-2.9406,-.0022,6.6434;-3.0281,.9975,6.2061;-5.0261,2.6867,7.1126;-3.9805,3.0306,7.2078;-5.653,3.5709,6.9077;-5.0854,2.0291,6.2273;-5.4937,1.9768,8.3813;-5.5342,2.7081,9.2069;-6.5325,1.6256,8.2399;-4.6307,.8006,8.8403;-5.0345,.4046,9.79;-3.6019,1.1257,9.0694;-4.6258,-.3918,7.8972;-4.328,-1.5399,8.3583;-5.4091,-.3384,7.107;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261533877770</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">0.001972994041 0.000428313182 0.027937413153 0.008422126797</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="135">-0.121945369 -0.000433957 0.000384644 0.000402322 0.000605622 0.001277052 0.002159524 0.002737874 0.003007045 0.004453373 0.005259667 0.005607587 0.006971694 0.007193237 0.008032301 0.008509293 0.009155565 0.010791261 0.011580895 0.012181798 0.013694331 0.014864775 0.016595058 0.019229170 0.020713383 0.021229993 0.024191646 0.025994456 0.028134058 0.036464028 0.038906874 0.040719739 0.041653510 0.044097263 0.045117991 0.047822934 0.050347507 0.052033238 0.052862345 0.053794591 0.055071624 0.055461387 0.056520624 0.058199872 0.058626835 0.063518867 0.066961370 0.069251253 0.072562222 0.073612061 0.074487935 0.075784500 0.079548681 0.081237899 0.082211693 0.086214616 0.091400356 0.093959675 0.095102431 0.103234499 0.109314353 0.110978326 0.111214127 0.114361515 0.114904479 0.116804347 0.119189347 0.121057185 0.123566135 0.127289650 0.131429807 0.136077654 0.139622047 0.141936517 0.150948833 0.161335740 0.167514317 0.176571544 0.180033388 0.184842535 0.192213912 0.195202821 0.199901614 0.206971083 0.213630694 0.218462307 0.228896579 0.231209742 0.245326538 0.263018939 0.281047791 0.297045462 0.309463761 0.329916240 0.361818241 0.389775148 0.404946418 0.448162447 0.513195655 0.536269010 0.556107179 0.622952188 0.630651744 0.636286964 0.690174768 0.759135017 0.764413893 0.772928271 0.778055910 0.789328369 0.792318000 0.797388383 0.807331432 0.821209344 0.839324066 0.839519046 0.842854757 0.849835105 0.858467665 0.867835607 0.880421002 0.884626481 0.895252410 0.905069777 0.917191104 0.924455451 0.926424517 0.941469088 0.951421788 0.974152491 1.017271221 1.038412134 1.077360928 1.089284424 1.284263559</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="-5.40611661" y3="-1.82581328" z3="1.87013163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.75069196" y3="-1.73703857" z3="0.82599795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09019659" y3="-1.22114929" z3="2.49234847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.51900949" y3="-2.8811867" z3="2.1749772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95553513" y3="-1.36704207" z3="2.00765296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88046381" y3="-0.29526719" z3="1.74277026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.3344791" y3="-1.90713613" z3="1.27064605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34745753" y3="-1.58937432" z3="3.39483093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28931068" y3="-1.2710751" z3="3.38249771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.34840451" y3="-2.66671109" z3="3.63816956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.07630402" y3="-0.83799139" z3="4.51879559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.11143253" y3="-1.21656984" z3="4.60440338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12246434" y3="0.24025819" z3="4.28878294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40540881" y3="-1.05659808" z3="5.84617018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81504573" y3="-0.19592566" z3="7.62662693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08347851" y3="-0.97930418" z3="8.35433505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67231508" y3="0.73650411" z3="8.20257735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.4912541" y3="-0.55238924" z3="6.9375539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.26939183" y3="0.20872718" z3="6.16677942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61661779" y3="-1.512693" z3="6.40332432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69866713" y3="-0.65247555" z3="7.89491046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84389104" y3="0.32104514" z3="8.40358056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.61576189" y3="-0.82456174" z3="7.30034469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5788019" y3="-1.75732058" z3="8.94661952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37009136" y3="-2.71750847" z3="8.43807919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29114068" y3="-1.56328068" z3="9.5990185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.829804" y3="-1.89593798" z3="9.80981458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71424536" y3="-2.69790077" z3="10.55965792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71395008" y3="-2.13589953" z3="9.19363698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04584261" y3="-0.95728355" z3="10.35111516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40043031" y3="-2.26721956" z3="6.29884329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78760333" y3="-2.16767892" z3="7.3629569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94743041" y3="-0.00559811" z3="6.64330549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03334694" y3="0.99196445" z3="6.20199824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02178872" y3="2.69327396" z3="7.12045465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97390512" y3="3.03025168" z3="7.21394754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64437064" y3="3.58164905" z3="6.91779256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.08807626" y3="2.03647686" z3="6.23615544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49075963" y3="1.98383716" z3="8.3889265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52991952" y3="2.71421645" z3="9.21699831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53098935" y3="1.63446449" z3="8.24724094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63005436" y3="0.8045725" z3="8.84552901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03047505" y3="0.41248831" z3="9.79670259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59976671" y3="1.12495173" z3="9.06932391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63174405" y3="-0.38873661" z3="7.90497061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33444185" y3="-1.53520275" z3="8.36743945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41691835" y3="-0.33547406" z3="7.11661708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4061,-1.8258,1.8701;-5.7507,-1.737,.826;-6.0902,-1.2211,2.4923;-5.519,-2.8812,2.175;-3.9555,-1.367,2.0077;-3.8805,-.2953,1.7428;-3.3345,-1.9071,1.2706;-3.3475,-1.5894,3.3948;-2.2893,-1.2711,3.3825;-3.3484,-2.6667,3.6382;-4.0763,-.838,4.5188;-5.1114,-1.2166,4.6044;-4.1225,.2403,4.2888;-3.4054,-1.0566,5.8462;-1.815,-.1959,7.6266;-2.0835,-.9793,8.3543;-1.6723,.7365,8.2026;-.4913,-.5524,6.9376;-.2694,.2087,6.1668;-.6166,-1.5127,6.4033;.6987,-.6525,7.8949;.8439,.321,8.4036;1.6158,-.8246,7.3003;.5788,-1.7573,8.9466;.3701,-2.7175,8.4381;-.2911,-1.5633,9.599;1.8298,-1.8959,9.8098;1.7142,-2.6979,10.5597;2.714,-2.1359,9.1936;2.0458,-.9573,10.3511;-3.4004,-2.2672,6.2988;-3.7876,-2.1677,7.363;-2.9474,-.0056,6.6433;-3.0333,.992,6.202;-5.0218,2.6933,7.1205;-3.9739,3.0303,7.2139;-5.6444,3.5816,6.9178;-5.0881,2.0365,6.2362;-5.4908,1.9838,8.3889;-5.5299,2.7142,9.217;-6.531,1.6345,8.2472;-4.6301,.8046,8.8455;-5.0305,.4125,9.7967;-3.5998,1.125,9.0693;-4.6317,-.3887,7.905;-4.3344,-1.5352,8.3674;-5.4169,-.3355,7.1166;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261555260372</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">0.001791228036 0.000387376395 0.026853759511 0.008421207358</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="135">-0.121947707 -0.000394948 0.000390435 0.000429278 0.000606344 0.001279987 0.002160510 0.002791743 0.003013680 0.004478814 0.005262701 0.005608940 0.007014539 0.007213430 0.008042456 0.008511240 0.009161672 0.010790527 0.011596495 0.012193789 0.013701318 0.014901791 0.016597853 0.019242836 0.020772479 0.021230152 0.024246575 0.025995879 0.028134411 0.036467062 0.038968818 0.040721871 0.041655566 0.044126169 0.045148691 0.047823532 0.050349760 0.052033584 0.052863398 0.053795365 0.055073724 0.055465684 0.056527946 0.058208155 0.058626191 0.063520438 0.066965109 0.069274414 0.072584952 0.073614401 0.074494089 0.075794572 0.079585092 0.081243215 0.082213668 0.086227113 0.091400997 0.093981748 0.095113687 0.103236144 0.109317875 0.110979569 0.111221887 0.114366150 0.114926188 0.116826557 0.119197278 0.121075818 0.123623352 0.127291307 0.131429385 0.136077880 0.139639084 0.141937860 0.150950066 0.161340247 0.167514859 0.176653875 0.180072747 0.184848122 0.192220897 0.195206472 0.199901950 0.206978082 0.213632623 0.218466983 0.228897103 0.231226936 0.245345491 0.263034059 0.281131003 0.297051192 0.309519339 0.329926326 0.361952713 0.389785605 0.404953259 0.448175700 0.513246449 0.536277542 0.556142007 0.622981063 0.630805246 0.636290612 0.690189768 0.759139439 0.764418026 0.772936674 0.778188739 0.789328820 0.792322620 0.797389292 0.807333847 0.821210452 0.839363434 0.839573093 0.842882287 0.849836352 0.858555829 0.867835743 0.880431756 0.884635938 0.895252541 0.905155749 0.917195569 0.924496095 0.926427388 0.941496991 0.951444368 0.974341155 1.017334033 1.038486540 1.077421114 1.089298180 1.284552448</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="-5.38778376" y3="-1.83450552" z3="1.86265643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.72803633" y3="-1.74461056" z3="0.81668068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.08191913" y3="-1.24295348" z3="2.48445983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49215573" y3="-2.89391938" z3="2.16045171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9422862" y3="-1.36071963" z3="2.01032309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.87777446" y3="-0.28742394" z3="1.7495163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.31003087" y3="-1.89123388" z3="1.27545922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.34356532" y3="-1.58097386" z3="3.40148976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.2879407" y3="-1.25136858" z3="3.39555079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.33441936" y3="-2.65902346" z3="3.64217542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.08719506" y3="-0.84260124" z3="4.52345156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.11891111" y3="-1.2330868" z3="4.60383674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1431503" y3="0.2364863" z3="4.29656177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.41680244" y3="-1.05879065" z3="5.85138214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82024336" y3="-0.19711974" z3="7.62574547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08812258" y3="-0.97854578" z3="8.35639362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67339549" y3="0.7365001" z3="8.19924641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.50004948" y3="-0.55841084" z3="6.93206217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28001844" y3="0.19948298" z3="6.15785609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6298893" y3="-1.52012102" z3="6.40184801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69400594" y3="-0.65839964" z3="7.88423235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84410961" y3="0.31643349" z3="8.38890534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.60813656" y3="-0.83491533" z3="7.28633353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57580688" y3="-1.75903627" z3="8.94030597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36280746" y3="-2.72060194" z3="8.4365069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2918157" y3="-1.56022227" z3="9.59509423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83000448" y3="-1.89643653" z3="9.80050592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71571725" y3="-2.69237349" z3="10.55579633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71417855" y3="-2.14198323" z3="9.18374606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04990163" y3="-0.95531362" z3="10.33619405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.40859713" y3="-2.27070673" z3="6.30459844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79262522" y3="-2.17004967" z3="7.36958902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9566586" y3="-0.0066075" z3="6.64712614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04339265" y3="0.99141922" z3="6.20522884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02149812" y3="2.6955863" z3="7.12228524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97345121" y3="3.03285322" z3="7.21033816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64447267" y3="3.58311466" z3="6.91899201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.09021022" y3="2.03609236" z3="6.23977222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48672254" y3="1.99110399" z3="8.39482903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51930476" y3="2.72415626" z3="9.21968487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52829871" y3="1.64545452" z3="8.25898137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6283688" y3="0.81080098" z3="8.8519965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02939891" y3="0.4196181" z3="9.80485991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59658508" y3="1.13012435" z3="9.07474028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63490322" y3="-0.38498662" z3="7.91276214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33887611" y3="-1.53201488" z3="8.37678676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42328333" y3="-0.33083346" z3="7.12801302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3878,-1.8345,1.8627;-5.728,-1.7446,.8167;-6.0819,-1.243,2.4845;-5.4922,-2.8939,2.1605;-3.9423,-1.3607,2.0103;-3.8778,-.2874,1.7495;-3.31,-1.8912,1.2755;-3.3436,-1.581,3.4015;-2.2879,-1.2514,3.3956;-3.3344,-2.659,3.6422;-4.0872,-.8426,4.5235;-5.1189,-1.2331,4.6038;-4.1432,.2365,4.2966;-3.4168,-1.0588,5.8514;-1.8202,-.1971,7.6257;-2.0881,-.9785,8.3564;-1.6734,.7365,8.1992;-.5,-.5584,6.9321;-.28,.1995,6.1579;-.6299,-1.5201,6.4018;.694,-.6584,7.8842;.8441,.3164,8.3889;1.6081,-.8349,7.2863;.5758,-1.759,8.9403;.3628,-2.7206,8.4365;-.2918,-1.5602,9.5951;1.83,-1.8964,9.8005;1.7157,-2.6924,10.5558;2.7142,-2.142,9.1837;2.0499,-.9553,10.3362;-3.4086,-2.2707,6.3046;-3.7926,-2.17,7.3696;-2.9567,-.0066,6.6471;-3.0434,.9914,6.2052;-5.0215,2.6956,7.1223;-3.9735,3.0329,7.2103;-5.6445,3.5831,6.919;-5.0902,2.0361,6.2398;-5.4867,1.9911,8.3948;-5.5193,2.7242,9.2197;-6.5283,1.6455,8.259;-4.6284,.8108,8.852;-5.0294,.4196,9.8049;-3.5966,1.1301,9.0747;-4.6349,-.385,7.9128;-4.3389,-1.532,8.3768;-5.4233,-.3308,7.128;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261573737234</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">0.001331126999 0.000348440955 0.028881008269 0.008418128977</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="135">-0.121948595 -0.000321318 0.000391501 0.000443440 0.000606448 0.001280474 0.002160582 0.002820479 0.003022170 0.004507758 0.005265034 0.005611976 0.007051647 0.007244470 0.008049285 0.008512988 0.009168406 0.010794372 0.011621973 0.012200806 0.013706121 0.014926505 0.016598840 0.019278278 0.020836768 0.021233259 0.024310713 0.025995122 0.028136366 0.036466867 0.038992556 0.040725307 0.041664801 0.044148412 0.045171001 0.047823736 0.050351167 0.052038937 0.052864572 0.053797155 0.055076920 0.055469779 0.056530962 0.058222165 0.058627720 0.063533455 0.066972350 0.069289972 0.072605992 0.073620907 0.074505000 0.075803221 0.079613935 0.081244152 0.082218331 0.086267482 0.091401422 0.093997765 0.095121102 0.103240139 0.109319930 0.110981951 0.111245913 0.114371396 0.114961626 0.116846405 0.119203438 0.121099773 0.123653152 0.127291501 0.131430157 0.136078761 0.139648454 0.141938591 0.150958197 0.161340803 0.167515742 0.176751069 0.180094935 0.184854547 0.192239094 0.195210487 0.199902547 0.206981807 0.213640139 0.218472542 0.228898130 0.231282685 0.245385883 0.263046689 0.281155703 0.297057190 0.309602438 0.329984942 0.362124416 0.389786661 0.404969650 0.448181666 0.513274571 0.536278986 0.556180656 0.622996517 0.630905091 0.636293673 0.690203297 0.759144578 0.764423028 0.772947841 0.778258083 0.789329736 0.792324715 0.797390293 0.807343743 0.821211146 0.839377548 0.839626662 0.842893370 0.849837857 0.858638746 0.867837201 0.880441589 0.884677963 0.895252964 0.905299637 0.917212567 0.924541151 0.926429219 0.941520093 0.951445593 0.974418334 1.017335904 1.038506850 1.077580417 1.089311197 1.284733739</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="-5.37115848" y3="-1.84427451" z3="1.85298046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.70550032" y3="-1.75274232" z3="0.80557079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.07598601" y3="-1.26315016" z3="2.4739542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.46327473" y3="-2.90554245" z3="2.14540743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93301424" y3="-1.35407398" z3="2.0124736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.87890869" y3="-0.27832421" z3="1.75877574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.29055364" y3="-1.87310794" z3="1.27863702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33749602" y3="-1.57604673" z3="3.40504379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28595771" y3="-1.23583276" z3="3.40830607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.31895387" y3="-2.65547611" z3="3.63918632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.09475097" y3="-0.84964809" z3="4.52714461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12147054" y3="-1.25220453" z3="4.60182021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16168516" y3="0.22900368" z3="4.30319592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.42741592" y3="-1.0625783" z3="5.85681986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82466207" y3="-0.19863789" z3="7.62378886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09206502" y3="-0.97652958" z3="8.35816117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67347424" y3="0.73668141" z3="8.19294446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5078826" y3="-0.5659212" z3="6.92709585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.28978493" y3="0.18770288" z3="6.1481734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64163336" y3="-1.52997181" z3="6.40209825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.68956658" y3="-0.66318419" z3="7.87505585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84360376" y3="0.31406942" z3="8.37378091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.60057206" y3="-0.84491016" z3="7.27426234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57333352" y3="-1.75803926" z3="8.93748304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35597173" y3="-2.72175876" z3="8.43939481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29032074" y3="-1.55394272" z3="9.59518146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83088663" y3="-1.89437788" z3="9.79167852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.71790747" y3="-2.68806844" z3="10.55037221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70911434" y3="-2.14456979" z3="9.17075225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05555601" y3="-0.95145374" z3="10.32208295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4250082" y3="-2.27128352" z3="6.31492465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.80395386" y3="-2.16560868" z3="7.38022381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96273211" y3="-0.00925829" z3="6.64662077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04765559" y3="0.98599641" z3="6.2002742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01906719" y3="2.700794" z3="7.1285428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9685911" y3="3.03193784" z3="7.21542096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63712788" y3="3.59251457" z3="6.92725646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.09406115" y3="2.04252678" z3="6.2455352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48481418" y3="1.99743476" z3="8.40162853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51513413" y3="2.73059912" z3="9.22718161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52758082" y3="1.65347213" z3="8.26697443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62793486" y3="0.81526842" z3="8.85745564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02610338" y3="0.42802717" z3="9.81186069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59475459" y3="1.1310873" z3="9.07575608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6402119" y3="-0.3814232" z3="7.92110168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34306328" y3="-1.52743904" z3="8.38549333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43025264" y3="-0.32839836" z3="7.13747865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3712,-1.8443,1.853;-5.7055,-1.7527,.8056;-6.076,-1.2632,2.474;-5.4633,-2.9055,2.1454;-3.933,-1.3541,2.0125;-3.8789,-.2783,1.7588;-3.2906,-1.8731,1.2786;-3.3375,-1.576,3.405;-2.286,-1.2358,3.4083;-3.319,-2.6555,3.6392;-4.0948,-.8496,4.5271;-5.1215,-1.2522,4.6018;-4.1617,.229,4.3032;-3.4274,-1.0626,5.8568;-1.8247,-.1986,7.6238;-2.0921,-.9765,8.3582;-1.6735,.7367,8.1929;-.5079,-.5659,6.9271;-.2898,.1877,6.1482;-.6416,-1.53,6.4021;.6896,-.6632,7.8751;.8436,.3141,8.3738;1.6006,-.8449,7.2743;.5733,-1.758,8.9375;.356,-2.7218,8.4394;-.2903,-1.5539,9.5952;1.8309,-1.8944,9.7917;1.7179,-2.6881,10.5504;2.7091,-2.1446,9.1708;2.0556,-.9515,10.3221;-3.425,-2.2713,6.3149;-3.804,-2.1656,7.3802;-2.9627,-.0093,6.6466;-3.0477,.986,6.2003;-5.0191,2.7008,7.1285;-3.9686,3.0319,7.2154;-5.6371,3.5925,6.9273;-5.0941,2.0425,6.2455;-5.4848,1.9974,8.4016;-5.5151,2.7306,9.2272;-6.5276,1.6535,8.267;-4.6279,.8153,8.8575;-5.0261,.428,9.8119;-3.5948,1.1311,9.0758;-4.6402,-.3814,7.9211;-4.3431,-1.5274,8.3855;-5.4303,-.3284,7.1375;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261591744200</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">0.001099568022 0.000289822422 0.028608496134 0.008421637036</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="135">-0.121950236 -0.000262773 0.000392049 0.000452891 0.000606985 0.001279511 0.002162463 0.002836461 0.003030941 0.004525563 0.005271622 0.005617203 0.007072738 0.007272794 0.008056130 0.008512457 0.009172931 0.010811349 0.011642677 0.012213880 0.013708533 0.014954642 0.016600267 0.019327248 0.020890529 0.021252711 0.024344840 0.025997707 0.028138208 0.036468610 0.038999548 0.040728610 0.041678833 0.044160760 0.045183337 0.047824610 0.050352494 0.052046074 0.052865227 0.053800477 0.055079018 0.055471347 0.056531697 0.058225487 0.058627389 0.063558084 0.066975714 0.069306519 0.072615087 0.073625667 0.074519813 0.075817480 0.079648066 0.081253162 0.082218955 0.086294808 0.091401740 0.094002235 0.095122523 0.103244573 0.109326213 0.110984741 0.111292050 0.114374498 0.114999044 0.116867315 0.119207996 0.121108324 0.123665201 0.127291888 0.131433749 0.136079675 0.139649258 0.141938714 0.150972806 0.161341212 0.167516590 0.176805488 0.180100789 0.184863056 0.192254558 0.195218659 0.199904024 0.206982723 0.213640785 0.218481315 0.228929728 0.231301835 0.245432604 0.263047067 0.281269282 0.297057738 0.309663973 0.329994292 0.362319006 0.389788173 0.404983410 0.448182149 0.513306142 0.536297302 0.556205871 0.622999249 0.630966061 0.636316543 0.690220261 0.759158994 0.764425691 0.772950716 0.778354690 0.789331338 0.792327283 0.797392151 0.807359397 0.821212017 0.839379807 0.839659221 0.842893685 0.849838194 0.858678721 0.867842089 0.880443342 0.884682464 0.895256628 0.905369381 0.917231020 0.924552710 0.926430853 0.941543637 0.951447134 0.974546821 1.017352031 1.038533083 1.077702570 1.089310944 1.284796271</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="-5.35279525" y3="-1.85474566" z3="1.84538134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.68314403" y3="-1.76050102" z3="0.79679957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.06817211" y3="-1.28670809" z3="2.46548337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43466623" y3="-2.91958412" z3="2.12979257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9211243" y3="-1.34813588" z3="2.0153203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.87901881" y3="-0.2710634" z3="1.76586908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.26797291" y3="-1.85598202" z3="1.28278268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.33321528" y3="-1.5675829" z3="3.41125179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28502856" y3="-1.21554163" z3="3.42047224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.30389345" y3="-2.64741764" z3="3.64247282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.10465375" y3="-0.85457444" z3="4.53141415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.12766002" y3="-1.26839254" z3="4.59959457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.18133195" y3="0.22465354" z3="4.31164281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.43810891" y3="-1.06588771" z3="5.8617578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83029878" y3="-0.20034927" z3="7.62337919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09615091" y3="-0.97549002" z3="8.3611796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67527873" y3="0.73647238" z3="8.18928576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5168507" y3="-0.57191545" z3="6.92226892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30019987" y3="0.17925103" z3="6.14035804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65421668" y3="-1.53732084" z3="6.400364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.68454772" y3="-0.66845619" z3="7.8654581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84292453" y3="0.31022269" z3="8.36019933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.59299366" y3="-0.85414545" z3="7.26156002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57051247" y3="-1.75920257" z3="8.93219787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34865519" y3="-2.72419213" z3="8.43872549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29028194" y3="-1.55063814" z3="9.59274593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83155287" y3="-1.89516596" z3="9.782014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72025827" y3="-2.68479885" z3="10.54469866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70810458" y3="-2.14996632" z3="9.15898331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06094023" y3="-0.95066587" z3="10.30759272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43279533" y3="-2.27539996" z3="6.32080421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.81054756" y3="-2.16874648" z3="7.38665801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97250217" y3="-0.01116297" z3="6.65122126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05805649" y3="0.98490418" z3="6.20449758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01797638" y3="2.7044394" z3="7.13091999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9673783" y3="3.03540644" z3="7.21273601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63683654" y3="3.59529562" z3="6.929057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.09568127" y3="2.04323703" z3="6.25072297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48060108" y3="2.00527242" z3="8.40732031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5053967" y3="2.74029813" z3="9.23103294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52473906" y3="1.66461724" z3="8.27738204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62598084" y3="0.8215149" z3="8.8628612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0232421" y3="0.4358525" z3="9.81917374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.59138286" y3="1.13572657" z3="9.07838903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64375717" y3="-0.37765829" z3="7.92811786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35011825" y3="-1.52343539" z3="8.39536504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43691832" y3="-0.32299958" z3="7.14804661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3528,-1.8547,1.8454;-5.6831,-1.7605,.7968;-6.0682,-1.2867,2.4655;-5.4347,-2.9196,2.1298;-3.9211,-1.3481,2.0153;-3.879,-.2711,1.7659;-3.268,-1.856,1.2828;-3.3332,-1.5676,3.4113;-2.285,-1.2155,3.4205;-3.3039,-2.6474,3.6425;-4.1047,-.8546,4.5314;-5.1277,-1.2684,4.5996;-4.1813,.2247,4.3116;-3.4381,-1.0659,5.8618;-1.8303,-.2003,7.6234;-2.0962,-.9755,8.3612;-1.6753,.7365,8.1893;-.5169,-.5719,6.9223;-.3002,.1793,6.1404;-.6542,-1.5373,6.4004;.6845,-.6685,7.8655;.8429,.3102,8.3602;1.593,-.8541,7.2616;.5705,-1.7592,8.9322;.3487,-2.7242,8.4387;-.2903,-1.5506,9.5927;1.8316,-1.8952,9.782;1.7203,-2.6848,10.5447;2.7081,-2.15,9.159;2.0609,-.9507,10.3076;-3.4328,-2.2754,6.3208;-3.8105,-2.1687,7.3867;-2.9725,-.0112,6.6512;-3.0581,.9849,6.2045;-5.018,2.7044,7.1309;-3.9674,3.0354,7.2127;-5.6368,3.5953,6.9291;-5.0957,2.0432,6.2507;-5.4806,2.0053,8.4073;-5.5054,2.7403,9.231;-6.5247,1.6646,8.2774;-4.626,.8215,8.8629;-5.0232,.4359,9.8192;-3.5914,1.1357,9.0784;-4.6438,-.3777,7.9281;-4.3501,-1.5234,8.3954;-5.4369,-.323,7.148;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261606662378</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">0.001279151011 0.000276360063 0.030272543310 0.008420638304</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="135">-0.121951029 -0.000232918 0.000391791 0.000453256 0.000608778 0.001281368 0.002166310 0.002836708 0.003033872 0.004539623 0.005284454 0.005623426 0.007091619 0.007287724 0.008059998 0.008512469 0.009180122 0.010833485 0.011666828 0.012222551 0.013708520 0.014965769 0.016603293 0.019393055 0.020925172 0.021302362 0.024373552 0.025997253 0.028140167 0.036470362 0.039000030 0.040729829 0.041687121 0.044163625 0.045187438 0.047826799 0.050353579 0.052050742 0.052866998 0.053805070 0.055079635 0.055472693 0.056531973 0.058232545 0.058629810 0.063591447 0.066979112 0.069314622 0.072627525 0.073631805 0.074531517 0.075829083 0.079660166 0.081253712 0.082219969 0.086347396 0.091401904 0.094004637 0.095122964 0.103248459 0.109336530 0.110990838 0.111347637 0.114376877 0.115043430 0.116893563 0.119210692 0.121117117 0.123667936 0.127296020 0.131437116 0.136081877 0.139649652 0.141940436 0.150987371 0.161352274 0.167518045 0.176863011 0.180102139 0.184867109 0.192282817 0.195229686 0.199906578 0.206983629 0.213643060 0.218487668 0.228961341 0.231366452 0.245508191 0.263050673 0.281296077 0.297092414 0.309730847 0.330045118 0.362490413 0.389801671 0.404993801 0.448184810 0.513319351 0.536331833 0.556230684 0.623001675 0.630988757 0.636327311 0.690224696 0.759167070 0.764435925 0.772951360 0.778379359 0.789332605 0.792327649 0.797393245 0.807377812 0.821213231 0.839380045 0.839667835 0.842896848 0.849842141 0.858695277 0.867842282 0.880444364 0.884711224 0.895257996 0.905434400 0.917248086 0.924573569 0.926432183 0.941559585 0.951461046 0.974566782 1.017359021 1.038542579 1.077885772 1.089344114 1.284797369</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="-5.3352934" y3="-1.86350762" z3="1.83690638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.65986228" y3="-1.76845181" z3="0.78660034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.0611541" y3="-1.30739984" z3="2.45643583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.40439369" y3="-2.93016166" z3="2.11631134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91144278" y3="-1.34003005" z3="2.01819971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88035055" y3="-0.26075773" z3="1.77534449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.24741228" y3="-1.83634999" z3="1.2875903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32826301" y3="-1.56124344" z3="3.4159014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28417629" y3="-1.19870193" z3="3.43413923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.28909353" y3="-2.64200801" z3="3.64129794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11324596" y3="-0.86041053" z3="4.53558854">
                           <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="-4.20088418" y3="0.21816583" z3="4.31826841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44936421" y3="-1.06847079" z3="5.8675413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83391286" y3="-0.20151102" z3="7.62099403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09998726" y3="-0.97390767" z3="8.36190952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67459327" y3="0.73659881" z3="8.18348577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.523987" y3="-0.57926129" z3="6.91685391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30943887" y3="0.16734577" z3="6.1303572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66602519" y3="-1.54666955" z3="6.40056137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6809176" y3="-0.67437388" z3="7.85543628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84392668" y3="0.30626281" z3="8.34437446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.58594063" y3="-0.86578621" z3="7.24864661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56809818" y3="-1.7593609" z3="8.92821398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34163104" y3="-2.72615917" z3="8.44044862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28938481" y3="-1.54494932" z3="9.5910336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8321248" y3="-1.89458954" z3="9.77364257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72129986" y3="-2.67973726" z3="10.54120124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70484307" y3="-2.15562461" z3="9.14841524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06610658" y3="-0.94783914" z3="10.2931006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44958254" y3="-2.27539208" z3="6.33104475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.81994652" y3="-2.16381183" z3="7.39729525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97761331" y3="-0.01300906" z3="6.65002912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06147318" y3="0.98016993" z3="6.1988558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01803789" y3="2.70733056" z3="7.13467889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96569071" y3="3.03394239" z3="7.21344721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63318456" y3="3.6009519" z3="6.93368767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.10137534" y3="2.04602069" z3="6.25468294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47919322" y3="2.0112403" z3="8.41340015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5010353" y3="2.74779571" z3="9.23602791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52429147" y3="1.67177731" z3="8.28646963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62531453" y3="0.82706393" z3="8.86899948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02022915" y3="0.44505846" z3="9.82725691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58938742" y3="1.13899486" z3="9.08063433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64834037" y3="-0.37354243" z3="7.93772963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35093439" y3="-1.5189942" z3="8.40424204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44332455" y3="-0.32114982" z3="7.1593659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3353,-1.8635,1.8369;-5.6599,-1.7685,.7866;-6.0612,-1.3074,2.4564;-5.4044,-2.9302,2.1163;-3.9114,-1.34,2.0182;-3.8804,-.2608,1.7753;-3.2474,-1.8363,1.2876;-3.3283,-1.5612,3.4159;-2.2842,-1.1987,3.4341;-3.2891,-2.642,3.6413;-4.1132,-.8604,4.5356;-5.1312,-1.2862,4.5987;-4.2009,.2182,4.3183;-3.4494,-1.0685,5.8675;-1.8339,-.2015,7.621;-2.1,-.9739,8.3619;-1.6746,.7366,8.1835;-.524,-.5793,6.9169;-.3094,.1673,6.1304;-.666,-1.5467,6.4006;.6809,-.6744,7.8554;.8439,.3063,8.3444;1.5859,-.8658,7.2486;.5681,-1.7594,8.9282;.3416,-2.7262,8.4404;-.2894,-1.5449,9.591;1.8321,-1.8946,9.7736;1.7213,-2.6797,10.5412;2.7048,-2.1556,9.1484;2.0661,-.9478,10.2931;-3.4496,-2.2754,6.331;-3.8199,-2.1638,7.3973;-2.9776,-.013,6.65;-3.0615,.9802,6.1989;-5.018,2.7073,7.1347;-3.9657,3.0339,7.2134;-5.6332,3.601,6.9337;-5.1014,2.046,6.2547;-5.4792,2.0112,8.4134;-5.501,2.7478,9.236;-6.5243,1.6718,8.2865;-4.6253,.8271,8.869;-5.0202,.4451,9.8273;-3.5894,1.139,9.0806;-4.6483,-.3735,7.9377;-4.3509,-1.519,8.4042;-5.4433,-.3211,7.1594;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261619882117</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">0.001271014283 0.000295436109 0.030011934700 0.008419705622</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="135">-0.121957117 -0.000257236 0.000391398 0.000455488 0.000612350 0.001292834 0.002169455 0.002836459 0.003034990 0.004543118 0.005314331 0.005629310 0.007109125 0.007292206 0.008062745 0.008513266 0.009185852 0.010862879 0.011676101 0.012240653 0.013709217 0.014978027 0.016604764 0.019455344 0.020942067 0.021395604 0.024383080 0.025997673 0.028140308 0.036471461 0.039000106 0.040730011 0.041689303 0.044163755 0.045187815 0.047832108 0.050354781 0.052051556 0.052869280 0.053809705 0.055080472 0.055472649 0.056534166 0.058233470 0.058629339 0.063622823 0.066979768 0.069320383 0.072635122 0.073633666 0.074538681 0.075850961 0.079669881 0.081260976 0.082221449 0.086370015 0.091402092 0.094005117 0.095123784 0.103250344 0.109346410 0.110997083 0.111401295 0.114378099 0.115078449 0.116917115 0.119213229 0.121125200 0.123670304 0.127308723 0.131439736 0.136083616 0.139653287 0.141943894 0.150997300 0.161377028 0.167519918 0.176882972 0.180102077 0.184877096 0.192304979 0.195243558 0.199912411 0.206985046 0.213644088 0.218494651 0.229037667 0.231386826 0.245565630 0.263068587 0.281419120 0.297119071 0.309768297 0.330051669 0.362621245 0.389811405 0.404995861 0.448206406 0.513336455 0.536361518 0.556241578 0.623009649 0.631005299 0.636355417 0.690229152 0.759176887 0.764436003 0.772952090 0.778419617 0.789340399 0.792329020 0.797393904 0.807388777 0.821214866 0.839381076 0.839667807 0.842920799 0.849846039 0.858696478 0.867842720 0.880455055 0.884714789 0.895260236 0.905439811 0.917253411 0.924578882 0.926438632 0.941575234 0.951461183 0.974624602 1.017360018 1.038568534 1.078012453 1.089486728 1.284829938</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="-5.31730989" y3="-1.87539439" z3="1.82969699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.63912045" y3="-1.77762153" z3="0.77892305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.05339777" y3="-1.33331697" z3="2.44876924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.37438175" y3="-2.94519392" z3="2.10127471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90115657" y3="-1.33424159" z3="2.02091366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88358554" y3="-0.25393338" z3="1.78292612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.22723071" y3="-1.81774774" z3="1.29093229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.32288492" y3="-1.55266673" z3="3.42106054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28295326" y3="-1.17794084" z3="3.44502469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.27252521" y3="-2.63384262" z3="3.64309089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12137451" y3="-0.86606026" z3="4.53923345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13505806" y3="-1.30285142" z3="4.5955138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21869798" y3="0.21289022" z3="4.32614431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45904023" y3="-1.07239446" z3="5.87207116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83981497" y3="-0.20397009" z3="7.62088165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10422431" y3="-0.97316751" z3="8.36541714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67630338" y3="0.73566924" z3="8.17948102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.53334901" y3="-0.58614586" z3="6.91267432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32014783" y3="0.15795484" z3="6.12296393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67828252" y3="-1.5551974" z3="6.39947148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.67515933" y3="-0.67941841" z3="7.84692412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84174251" y3="0.3030185" z3="8.33160052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57767517" y3="-0.87436668" z3="7.2371623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56535829" y3="-1.7602452" z3="8.92423813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3349744" y3="-2.72862464" z3="8.44117786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28832857" y3="-1.54201245" z3="9.59043984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83310102" y3="-1.89439515" z3="9.76353874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72531643" y3="-2.67759776" z3="10.53346817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70181731" y3="-2.15805409" z3="9.13434231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07130556" y3="-0.94647949" z3="10.27899572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45713617" y3="-2.27953231" z3="6.33695515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.82791968" y3="-2.16669851" z3="7.4033986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98749933" y3="-0.01538736" z3="6.65507556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07153908" y3="0.97853454" z3="6.20335652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01575832" y3="2.71300077" z3="7.13861538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9625313" y3="3.03789692" z3="7.21446194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63039751" y3="3.60739741" z3="6.93818578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.10224557" y3="2.05030573" z3="6.26017386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47531914" y3="2.0192629" z3="8.4189925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49224252" y3="2.75663276" z3="9.24081967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52180181" y3="1.68332467" z3="8.29539223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6237503" y3="0.83259444" z3="8.87322011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01736519" y3="0.4521752" z3="9.83285004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58644857" y3="1.14239957" z3="9.08193558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6521317" y3="-0.37004855" z3="7.94300735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.36096491" y3="-1.51435107" z3="8.41355846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44971555" y3="-0.314822" z3="7.167001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3173,-1.8754,1.8297;-5.6391,-1.7776,.7789;-6.0534,-1.3333,2.4488;-5.3744,-2.9452,2.1013;-3.9012,-1.3342,2.0209;-3.8836,-.2539,1.7829;-3.2272,-1.8177,1.2909;-3.3229,-1.5527,3.4211;-2.283,-1.1779,3.445;-3.2725,-2.6338,3.6431;-4.1214,-.8661,4.5392;-5.1351,-1.3029,4.5955;-4.2187,.2129,4.3261;-3.459,-1.0724,5.8721;-1.8398,-.204,7.6209;-2.1042,-.9732,8.3654;-1.6763,.7357,8.1795;-.5333,-.5861,6.9127;-.3201,.158,6.123;-.6783,-1.5552,6.3995;.6752,-.6794,7.8469;.8417,.303,8.3316;1.5777,-.8744,7.2372;.5654,-1.7602,8.9242;.335,-2.7286,8.4412;-.2883,-1.542,9.5904;1.8331,-1.8944,9.7635;1.7253,-2.6776,10.5335;2.7018,-2.1581,9.1343;2.0713,-.9465,10.279;-3.4571,-2.2795,6.337;-3.8279,-2.1667,7.4034;-2.9875,-.0154,6.6551;-3.0715,.9785,6.2034;-5.0158,2.713,7.1386;-3.9625,3.0379,7.2145;-5.6304,3.6074,6.9382;-5.1022,2.0503,6.2602;-5.4753,2.0193,8.419;-5.4922,2.7566,9.2408;-6.5218,1.6833,8.2954;-4.6238,.8326,8.8732;-5.0174,.4522,9.8329;-3.5864,1.1424,9.0819;-4.6521,-.37,7.943;-4.361,-1.5144,8.4136;-5.4497,-.3148,7.167;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261630279729</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">0.002052367157 0.000354173086 0.031255340838 0.008425310491</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="135">-0.121967897 -0.000319633 0.000391642 0.000474749 0.000614079 0.001311309 0.002172341 0.002836762 0.003034175 0.004544358 0.005348300 0.005632696 0.007132598 0.007292125 0.008063521 0.008513254 0.009192488 0.010881017 0.011681150 0.012253252 0.013713382 0.014981941 0.016607252 0.019507152 0.020950389 0.021517382 0.024392139 0.025996519 0.028142191 0.036471303 0.039000054 0.040730004 0.041689999 0.044165578 0.045188010 0.047841471 0.050356541 0.052051239 0.052872238 0.053813785 0.055084259 0.055472692 0.056538997 0.058235689 0.058630531 0.063655396 0.066980453 0.069323453 0.072651067 0.073635815 0.074541210 0.075871733 0.079671048 0.081261340 0.082221896 0.086408822 0.091402641 0.094005915 0.095124481 0.103251050 0.109352352 0.111005930 0.111448236 0.114379210 0.115115468 0.116942683 0.119215818 0.121134625 0.123676568 0.127337920 0.131440724 0.136086199 0.139657990 0.141949793 0.151001522 0.161421906 0.167522424 0.176906671 0.180102207 0.184881309 0.192341524 0.195255972 0.199917653 0.206986758 0.213646100 0.218497878 0.229087769 0.231443060 0.245630182 0.263110723 0.281453298 0.297222560 0.309808887 0.330066846 0.362721710 0.389846455 0.404996155 0.448237618 0.513349664 0.536379617 0.556249850 0.623011260 0.631019802 0.636370851 0.690230663 0.759178679 0.764436238 0.772953139 0.778426771 0.789343438 0.792329837 0.797394674 0.807394269 0.821219424 0.839383823 0.839670793 0.842952197 0.849853650 0.858696709 0.867850400 0.880457049 0.884722908 0.895260615 0.905443064 0.917253908 0.924588485 0.926464664 0.941589479 0.951467943 0.974628860 1.017370309 1.038592626 1.078160688 1.089806383 1.284955849</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="-5.29913111" y3="-1.88387484" z3="1.82243328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.61527886" y3="-1.78431184" z3="0.76990258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.04568089" y3="-1.35423761" z3="2.44081597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.34312641" y3="-2.95535546" z3="2.08817531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89132651" y3="-1.32560845" z3="2.02467812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88535417" y3="-0.24350971" z3="1.79245215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.20643658" y3="-1.79749279" z3="1.2968038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31888225" y3="-1.54526507" z3="3.42693973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28319487" y3="-1.15982206" z3="3.45909908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.25811564" y3="-2.62672431" z3="3.64407003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13058549" y3="-0.8706866" z3="4.54419652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.13924903" y3="-1.31915875" z3="4.59540786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23879618" y3="0.20745185" z3="4.33389153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47039976" y3="-1.07431155" z3="5.87846358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84342881" y3="-0.20423403" z3="7.61920522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10775399" y3="-0.97094081" z3="8.36659196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67619501" y3="0.73657872" z3="8.17493156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54015527" y3="-0.59193393" z3="6.90780288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32898184" y3="0.14835755" z3="6.11448141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69000943" y3="-1.56228447" z3="6.39930928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.67202341" y3="-0.6852867" z3="7.83706834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84355233" y3="0.29827175" z3="8.31697802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.57121075" y3="-0.88555156" z3="7.22435902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56321618" y3="-1.76127032" z3="8.91906484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.327301" y3="-2.7305482" z3="8.44094996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28762244" y3="-1.53715696" z3="9.58760442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8341293" y3="-1.89665035" z3="9.75459804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72571162" y3="-2.67444357" z3="10.529931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70061012" y3="-2.16795945" z3="9.12421497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07805845" y3="-0.94692753" z3="10.26390316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47307312" y3="-2.2793831" z3="6.34728294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.83568581" y3="-2.16182552" z3="7.41447181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99269864" y3="-0.01662064" z3="6.65441647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07559384" y3="0.97478432" z3="6.19884348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01719937" y3="2.71373583" z3="7.13899535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96338027" y3="3.03647217" z3="7.20964711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63000853" y3="3.60847934" z3="6.93752165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.1083749" y3="2.04879355" z3="6.26281507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4739783" y3="2.02507156" z3="8.42353128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48791643" y3="2.7650361" z3="9.24346787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52128626" y3="1.68969563" z3="8.30392254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62306499" y3="0.8391784" z3="8.87946196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01423139" y3="0.46302396" z3="9.84177956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58466983" y3="1.1474686" z3="9.0838474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65658084" y3="-0.3655157" z3="7.95368101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35961356" y3="-1.51049215" z3="8.42284039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4562366" y3="-0.313678" z3="7.18050234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2991,-1.8839,1.8224;-5.6153,-1.7843,.7699;-6.0457,-1.3542,2.4408;-5.3431,-2.9554,2.0882;-3.8913,-1.3256,2.0247;-3.8854,-.2435,1.7925;-3.2064,-1.7975,1.2968;-3.3189,-1.5453,3.4269;-2.2832,-1.1598,3.4591;-3.2581,-2.6267,3.6441;-4.1306,-.8707,4.5442;-5.1392,-1.3192,4.5954;-4.2388,.2075,4.3339;-3.4704,-1.0743,5.8785;-1.8434,-.2042,7.6192;-2.1078,-.9709,8.3666;-1.6762,.7366,8.1749;-.5402,-.5919,6.9078;-.329,.1484,6.1145;-.69,-1.5623,6.3993;.672,-.6853,7.8371;.8436,.2983,8.317;1.5712,-.8856,7.2244;.5632,-1.7613,8.9191;.3273,-2.7305,8.4409;-.2876,-1.5372,9.5876;1.8341,-1.8967,9.7546;1.7257,-2.6744,10.5299;2.7006,-2.168,9.1242;2.0781,-.9469,10.2639;-3.4731,-2.2794,6.3473;-3.8357,-2.1618,7.4145;-2.9927,-.0166,6.6544;-3.0756,.9748,6.1988;-5.0172,2.7137,7.139;-3.9634,3.0365,7.2096;-5.63,3.6085,6.9375;-5.1084,2.0488,6.2628;-5.474,2.0251,8.4235;-5.4879,2.765,9.2435;-6.5213,1.6897,8.3039;-4.6231,.8392,8.8795;-5.0142,.463,9.8418;-3.5847,1.1475,9.0838;-4.6566,-.3655,7.9537;-4.3596,-1.5105,8.4228;-5.4562,-.3137,7.1805;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261639222962</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">0.002631854475 0.000417613775 0.031289084797 0.008418999500</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="135">-0.121980560 -0.000352953 0.000391551 0.000506749 0.000613914 0.001329320 0.002174509 0.002837175 0.003033853 0.004543927 0.005386702 0.005634015 0.007151678 0.007292896 0.008064463 0.008513133 0.009194985 0.010892755 0.011679881 0.012272510 0.013719698 0.014986662 0.016608255 0.019537083 0.020957167 0.021642456 0.024395785 0.025995406 0.028146296 0.036472878 0.039000544 0.040730530 0.041695625 0.044169302 0.045189802 0.047853678 0.050360373 0.052052849 0.052873498 0.053816123 0.055089823 0.055473067 0.056542628 0.058235867 0.058629949 0.063687047 0.066983211 0.069325798 0.072663234 0.073645727 0.074542357 0.075906894 0.079673163 0.081268521 0.082223194 0.086426650 0.091403565 0.094007960 0.095125066 0.103251327 0.109354184 0.111014342 0.111490469 0.114380056 0.115139943 0.116961102 0.119218731 0.121159592 0.123687893 0.127377524 0.131440885 0.136088259 0.139667028 0.141957009 0.151002671 0.161465073 0.167525526 0.176910449 0.180102170 0.184894392 0.192370426 0.195270475 0.199925587 0.206988529 0.213646802 0.218502054 0.229167767 0.231465460 0.245669398 0.263177845 0.281579803 0.297294557 0.309824725 0.330085789 0.362785685 0.389864941 0.404997489 0.448290764 0.513367695 0.536384877 0.556251060 0.623013269 0.631048723 0.636399219 0.690233004 0.759179568 0.764452629 0.772956124 0.778445904 0.789349327 0.792334052 0.797395677 0.807395191 0.821222568 0.839385189 0.839679490 0.843014291 0.849858267 0.858697507 0.867855886 0.880464055 0.884730425 0.895263123 0.905446128 0.917254920 0.924595483 0.926493384 0.941606241 0.951469184 0.974661189 1.017373156 1.038628866 1.078256705 1.090282549 1.285196373</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="-5.28137586" y3="-1.89563673" z3="1.81563135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.59541055" y3="-1.79473356" z3="0.76283356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.03760649" y3="-1.3811002" z3="2.43379471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.31183733" y3="-2.9696524" z3="2.07475861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.8822704" y3="-1.31912715" z3="2.02725516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89062875" y3="-0.23626016" z3="1.80021465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.1878273" y3="-1.77750376" z3="1.30041083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.31320656" y3="-1.53650676" z3="3.43127132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28230357" y3="-1.13896019" z3="3.46951878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.24083778" y3="-2.61832736" z3="3.64451219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13783276" y3="-0.87682766" z3="4.54716395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1415683" y3="-1.3363466" z3="4.59195633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25605932" y3="0.20128333" z3="4.34050914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47964791" y3="-1.07821904" z3="5.88253139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84840414" y3="-0.2071718" z3="7.61799884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11149368" y3="-0.97084448" z3="8.36889209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.676685" y3="0.73505904" z3="8.16968183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.54896723" y3="-0.59977859" z3="6.90284671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.33919541" y3="0.13738414" z3="6.10573576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70170548" y3="-1.5720821" z3="6.39827015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.66642865" y3="-0.69085162" z3="7.82823024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84144737" y3="0.2949145" z3="8.30310269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.56301433" y3="-0.89530733" z3="7.21294983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55999182" y3="-1.76193223" z3="8.91577928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32068575" y3="-2.73320636" z3="8.44297367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28679373" y3="-1.53347601" z3="9.58712753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83394639" y3="-1.89538755" z3="9.7456758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.72867443" y3="-2.67123833" z3="10.52332468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69560106" y3="-2.16899952" z3="9.11145661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08122315" y3="-0.94423551" z3="10.25080653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48163296" y3="-2.2828586" z3="6.35332459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.84417251" y3="-2.16408755" z3="7.42038616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00148491" y3="-0.01915492" z3="6.65850679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08385499" y3="0.97217519" z3="6.2012912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01570086" y3="2.71968632" z3="7.14439385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96017929" y3="3.03936058" z3="7.21314885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62689547" y3="3.61695071" z3="6.94471317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11085066" y3="2.05450508" z3="6.26850498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47058258" y3="2.03287736" z3="8.42978279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.47953724" y3="2.77360475" z3="9.24840604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51911944" y3="1.70093031" z3="8.31379846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62097215" y3="0.84438787" z3="8.88334184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01083072" y3="0.46908997" z3="9.84644127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.58117372" y3="1.15062647" z3="9.08528951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65924583" y3="-0.36194861" z3="7.95822789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.36922381" y3="-1.50466248" z3="8.43195945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46138228" y3="-0.30707319" z3="7.18662076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2814,-1.8956,1.8156;-5.5954,-1.7947,.7628;-6.0376,-1.3811,2.4338;-5.3118,-2.9697,2.0748;-3.8823,-1.3191,2.0273;-3.8906,-.2363,1.8002;-3.1878,-1.7775,1.3004;-3.3132,-1.5365,3.4313;-2.2823,-1.139,3.4695;-3.2408,-2.6183,3.6445;-4.1378,-.8768,4.5472;-5.1416,-1.3363,4.592;-4.2561,.2013,4.3405;-3.4796,-1.0782,5.8825;-1.8484,-.2072,7.618;-2.1115,-.9708,8.3689;-1.6767,.7351,8.1697;-.549,-.5998,6.9028;-.3392,.1374,6.1057;-.7017,-1.5721,6.3983;.6664,-.6909,7.8282;.8414,.2949,8.3031;1.563,-.8953,7.2129;.56,-1.7619,8.9158;.3207,-2.7332,8.443;-.2868,-1.5335,9.5871;1.8339,-1.8954,9.7457;1.7287,-2.6712,10.5233;2.6956,-2.169,9.1115;2.0812,-.9442,10.2508;-3.4816,-2.2829,6.3533;-3.8442,-2.1641,7.4204;-3.0015,-.0192,6.6585;-3.0839,.9722,6.2013;-5.0157,2.7197,7.1444;-3.9602,3.0394,7.2131;-5.6269,3.617,6.9447;-5.1109,2.0545,6.2685;-5.4706,2.0329,8.4298;-5.4795,2.7736,9.2484;-6.5191,1.7009,8.3138;-4.621,.8444,8.8833;-5.0108,.4691,9.8464;-3.5812,1.1506,9.0853;-4.6592,-.3619,7.9582;-4.3692,-1.5047,8.432;-5.4614,-.3071,7.1866;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261647598823</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">0.002906523457 0.000425336226 0.032250885173 0.008420025151</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="135">-0.121994784 -0.000332277 0.000391653 0.000546286 0.000619108 0.001334929 0.002178207 0.002838194 0.003034610 0.004543515 0.005404324 0.005635466 0.007165331 0.007296394 0.008066608 0.008513016 0.009196778 0.010894312 0.011680931 0.012278491 0.013731463 0.014989238 0.016609826 0.019549646 0.020964804 0.021745389 0.024399499 0.025994296 0.028153224 0.036481220 0.039001437 0.040732194 0.041711417 0.044172659 0.045193215 0.047865847 0.050368779 0.052057664 0.052874221 0.053817387 0.055093850 0.055473605 0.056543685 0.058236559 0.058631592 0.063714719 0.066986812 0.069328348 0.072684066 0.073663105 0.074542543 0.075937430 0.079675166 0.081269784 0.082223433 0.086456092 0.091404918 0.094009887 0.095125656 0.103252236 0.109356328 0.111024680 0.111522293 0.114380869 0.115164814 0.116975792 0.119224213 0.121173765 0.123698720 0.127428972 0.131440736 0.136090815 0.139673874 0.141964817 0.151002978 0.161503360 0.167529147 0.176917665 0.180102712 0.184902620 0.192406338 0.195285063 0.199928539 0.206990236 0.213649709 0.218510604 0.229207592 0.231518508 0.245701205 0.263250772 0.281604190 0.297416943 0.309832941 0.330092155 0.362827141 0.389899309 0.404998456 0.448326415 0.513383724 0.536386675 0.556252112 0.623020177 0.631096435 0.636415940 0.690234910 0.759180255 0.764469682 0.772957858 0.778447997 0.789350437 0.792339465 0.797397077 0.807395285 0.821225265 0.839386273 0.839692945 0.843082444 0.849865024 0.858697694 0.867860875 0.880465113 0.884733164 0.895266821 0.905447561 0.917257054 0.924603633 0.926531961 0.941623144 0.951469783 0.974663092 1.017373924 1.038658504 1.078355631 1.090881928 1.285546687</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="-5.26281289" y3="-1.90527804" z3="1.8094508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.57229017" y3="-1.80129257" z3="0.7554204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.02922834" y3="-1.40406142" z3="2.4272462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.27958644" y3="-2.98088332" z3="2.06155357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.87283219" y3="-1.31089378" z3="2.0314457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89399316" y3="-0.22684687" z3="1.80971954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.16818906" y3="-1.75662934" z3="1.30591965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30906182" y3="-1.52811866" z3="3.43756637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28285676" y3="-1.11906511" z3="3.4827847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.22548791" y3="-2.60975611" z3="3.6466711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.14659447" y3="-0.88120725" z3="4.55241734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14529032" y3="-1.35220821" z3="4.59167339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27569669" y3="0.19611565" z3="4.34912442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49017286" y3="-1.0802308" z3="5.88895563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85296333" y3="-0.20699894" z3="7.61772819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1156742" y3="-0.96768061" z3="8.37173013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67774662" y3="0.73652682" z3="8.16624965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.55629975" y3="-0.60499173" z3="6.89968435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34807344" y3="0.12890827" z3="6.09955251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71355947" y3="-1.57830435" z3="6.39890295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.66268747" y3="-0.69645466" z3="7.82011029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84223445" y3="0.2899188" z3="8.29124686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.55606217" y3="-0.90506819" z3="7.20169098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55838101" y3="-1.7638983" z3="8.91074459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31330545" y3="-2.73552541" z3="8.44191743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2851135" y3="-1.53073849" z3="9.58544752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83634804" y3="-1.89941121" z3="9.73496897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73150335" y3="-2.6711117" z3="10.51682306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69524575" y3="-2.17965087" z3="9.09827903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0899262" y3="-0.94714844" z3="10.23479659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49458158" y3="-2.28347426" z3="6.36315862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.85091244" y3="-2.15999852" z3="7.43087909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00757017" y3="-0.02015363" z3="6.65892481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08959111" y3="0.96977085" z3="6.19920523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01685921" y3="2.7213189" z3="7.14309053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96145282" y3="3.04012384" z3="7.20623428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62729402" y3="3.61754234" z3="6.94166736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11584629" y3="2.05334505" z3="6.27014187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46933567" y3="2.03902424" z3="8.43290956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4755469" y3="2.78199765" z3="9.250532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51875838" y3="1.70759651" z3="8.32032014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62094388" y3="0.85136997" z3="8.88879708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00786809" y3="0.48103051" z3="9.85504001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5801931" y3="1.15632786" z3="9.08565035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66473119" y3="-0.35740718" z3="7.96847993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.36952344" y3="-1.50154775" z3="8.44084932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4686462" y3="-0.30554427" z3="7.19964974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2628,-1.9053,1.8095;-5.5723,-1.8013,.7554;-6.0292,-1.4041,2.4272;-5.2796,-2.9809,2.0616;-3.8728,-1.3109,2.0314;-3.894,-.2268,1.8097;-3.1682,-1.7566,1.3059;-3.3091,-1.5281,3.4376;-2.2829,-1.1191,3.4828;-3.2255,-2.6098,3.6467;-4.1466,-.8812,4.5524;-5.1453,-1.3522,4.5917;-4.2757,.1961,4.3491;-3.4902,-1.0802,5.889;-1.853,-.207,7.6177;-2.1157,-.9677,8.3717;-1.6777,.7365,8.1662;-.5563,-.605,6.8997;-.3481,.1289,6.0996;-.7136,-1.5783,6.3989;.6627,-.6965,7.8201;.8422,.2899,8.2912;1.5561,-.9051,7.2017;.5584,-1.7639,8.9107;.3133,-2.7355,8.4419;-.2851,-1.5307,9.5854;1.8363,-1.8994,9.735;1.7315,-2.6711,10.5168;2.6952,-2.1797,9.0983;2.0899,-.9471,10.2348;-3.4946,-2.2835,6.3632;-3.8509,-2.16,7.4309;-3.0076,-.0202,6.6589;-3.0896,.9698,6.1992;-5.0169,2.7213,7.1431;-3.9615,3.0401,7.2062;-5.6273,3.6175,6.9417;-5.1158,2.0533,6.2701;-5.4693,2.039,8.4329;-5.4755,2.782,9.2505;-6.5188,1.7076,8.3203;-4.6209,.8514,8.8888;-5.0079,.481,9.855;-3.5802,1.1563,9.0857;-4.6647,-.3574,7.9685;-4.3695,-1.5015,8.4408;-5.4686,-.3055,7.1996;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261654463090</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">0.002708644786 0.000425056885 0.032873432262 0.008430156431</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="135">-0.122009194 -0.000257752 0.000390968 0.000565279 0.000632348 0.001334491 0.002184733 0.002837084 0.003034071 0.004543355 0.005412855 0.005639422 0.007166223 0.007299668 0.008069412 0.008512941 0.009196488 0.010894869 0.011685700 0.012286437 0.013740670 0.014992460 0.016611126 0.019553206 0.020976266 0.021802672 0.024401561 0.025993634 0.028164418 0.036497983 0.039002324 0.040734671 0.041732790 0.044173436 0.045198063 0.047876306 0.050385059 0.052062578 0.052875246 0.053817796 0.055094938 0.055475498 0.056543442 0.058244188 0.058633400 0.063735193 0.066991679 0.069331252 0.072692838 0.073688132 0.074543060 0.075972463 0.079676740 0.081277799 0.082225579 0.086463713 0.091406066 0.094013654 0.095126811 0.103254576 0.109360528 0.111033397 0.111542448 0.114381084 0.115176431 0.116980331 0.119230358 0.121200427 0.123712023 0.127470758 0.131440701 0.136092118 0.139682451 0.141970887 0.151003324 0.161519546 0.167532152 0.176914727 0.180103335 0.184923396 0.192425128 0.195298259 0.199931852 0.206992087 0.213650513 0.218525828 0.229263563 0.231533545 0.245712843 0.263313813 0.281691490 0.297466760 0.309832806 0.330117911 0.362843924 0.389904230 0.404999818 0.448359044 0.513396897 0.536386710 0.556251970 0.623025331 0.631171537 0.636439579 0.690239072 0.759180643 0.764501237 0.772959969 0.778457999 0.789353586 0.792351454 0.797397994 0.807396429 0.821225937 0.839386310 0.839707053 0.843161220 0.849868965 0.858697839 0.867860857 0.880473190 0.884743213 0.895278316 0.905454808 0.917261270 0.924611684 0.926547917 0.941637122 0.951475587 0.974689437 1.017382226 1.038677834 1.078410581 1.091391881 1.285927747</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="-5.24465303" y3="-1.91617289" z3="1.80316257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55181627" y3="-1.81172788" z3="0.74860124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.02053108" y3="-1.43055492" z3="2.42055816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24671301" y3="-2.99355514" z3="2.04958331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86430825" y3="-1.30324663" z3="2.0343726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90014432" y3="-0.21870455" z3="1.81760223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.1498843" y3="-1.7354954" z3="1.31076582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30388164" y3="-1.51892919" z3="3.44204244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28303524" y3="-1.0976921" z3="3.49378146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.20803248" y3="-2.60055792" z3="3.6470107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.15409069" y3="-0.88714212" z3="4.55553154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1471649" y3="-1.36955118" z3="4.58873727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2939612" y3="0.18961623" z3="4.35563698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50000377" y3="-1.08373484" z3="5.89342317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85702583" y3="-0.20963057" z3="7.61576129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11860414" y3="-0.96789915" z3="8.37276754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67788674" y3="0.73513328" z3="8.16084839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56434452" y3="-0.61207329" z3="6.89392005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35804389" y3="0.11863651" z3="6.09013029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72492238" y3="-1.58714094" z3="6.39743003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6578878" y3="-0.70189376" z3="7.81021349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8412386" y3="0.2865479" z3="8.27622503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54863737" y3="-0.91524446" z3="7.18944737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55491187" y3="-1.76418919" z3="8.90676006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30576001" y3="-2.73748431" z3="8.44353613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28476877" y3="-1.52561625" z3="9.58366883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83532858" y3="-1.89908423" z3="9.72707831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73171984" y3="-2.66753529" z3="10.51238375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69024604" y3="-2.18361911" z3="9.08804377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09298326" y3="-0.94542005" z3="10.22208378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50622404" y3="-2.28578489" z3="6.37025563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.8597234" y3="-2.16090136" z3="7.43775532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01520465" y3="-0.02257682" z3="6.66212476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09608059" y3="0.96602441" z3="6.19936013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01654236" y3="2.72490797" z3="7.14765074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95932616" y3="3.04048075" z3="7.20825063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62526233" y3="3.6236673" z3="6.94737874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11990584" y3="2.0558995" z3="6.27572173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46602389" y3="2.04645362" z3="8.43910143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46705772" y3="2.79119387" z3="9.25394878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51652402" y3="1.71805588" z3="8.33125102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61827092" y3="0.85686633" z3="8.89296725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00402943" y3="0.48722379" z3="9.8600144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57608481" y3="1.15983843" z3="9.08757833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66644614" y3="-0.35353729" z3="7.9736471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37664437" y3="-1.49492982" z3="8.45042214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47303029" y3="-0.29958292" z3="7.2068161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2447,-1.9162,1.8032;-5.5518,-1.8117,.7486;-6.0205,-1.4306,2.4206;-5.2467,-2.9936,2.0496;-3.8643,-1.3032,2.0344;-3.9001,-.2187,1.8176;-3.1499,-1.7355,1.3108;-3.3039,-1.5189,3.442;-2.283,-1.0977,3.4938;-3.208,-2.6006,3.647;-4.1541,-.8871,4.5555;-5.1472,-1.3696,4.5887;-4.294,.1896,4.3556;-3.5,-1.0837,5.8934;-1.857,-.2096,7.6158;-2.1186,-.9679,8.3728;-1.6779,.7351,8.1608;-.5643,-.6121,6.8939;-.358,.1186,6.0901;-.7249,-1.5871,6.3974;.6579,-.7019,7.8102;.8412,.2865,8.2762;1.5486,-.9152,7.1894;.5549,-1.7642,8.9068;.3058,-2.7375,8.4435;-.2848,-1.5256,9.5837;1.8353,-1.8991,9.7271;1.7317,-2.6675,10.5124;2.6902,-2.1836,9.088;2.093,-.9454,10.2221;-3.5062,-2.2858,6.3703;-3.8597,-2.1609,7.4378;-3.0152,-.0226,6.6621;-3.0961,.966,6.1994;-5.0165,2.7249,7.1477;-3.9593,3.0405,7.2083;-5.6253,3.6237,6.9474;-5.1199,2.0559,6.2757;-5.466,2.0465,8.4391;-5.4671,2.7912,9.2539;-6.5165,1.7181,8.3313;-4.6183,.8569,8.893;-5.004,.4872,9.86;-3.5761,1.1598,9.0876;-4.6664,-.3535,7.9736;-4.3766,-1.4949,8.4504;-5.473,-.2996,7.2068;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261660355393</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">0.002388135760 0.000369778118 0.033067212419 0.008418929300</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="135">-0.122019419 -0.000193801 0.000390904 0.000572574 0.000653732 0.001333533 0.002193415 0.002836875 0.003033735 0.004543878 0.005412035 0.005646915 0.007165683 0.007302661 0.008072648 0.008513432 0.009196333 0.010895988 0.011687381 0.012288570 0.013751120 0.014995460 0.016612605 0.019552950 0.020988634 0.021835819 0.024403138 0.025993598 0.028173072 0.036521129 0.039002280 0.040737893 0.041756810 0.044173597 0.045202216 0.047883478 0.050407525 0.052066823 0.052876728 0.053818043 0.055095169 0.055476328 0.056544601 0.058254000 0.058640194 0.063747213 0.066994321 0.069333706 0.072704042 0.073709928 0.074543701 0.075992114 0.079678330 0.081278167 0.082225429 0.086474730 0.091407407 0.094016395 0.095130460 0.103257156 0.109365056 0.111042574 0.111552010 0.114381204 0.115188322 0.116982589 0.119239231 0.121206494 0.123719075 0.127507246 0.131440657 0.136093106 0.139687445 0.141975492 0.151003976 0.161528116 0.167534088 0.176913684 0.180105349 0.184934160 0.192445012 0.195311747 0.199932412 0.206994867 0.213652075 0.218555122 0.229281617 0.231569121 0.245721478 0.263358087 0.281694827 0.297532384 0.309838825 0.330122297 0.362853270 0.389911563 0.404999973 0.448365041 0.513404165 0.536387073 0.556251981 0.623041592 0.631253966 0.636446996 0.690242513 0.759181925 0.764512288 0.772960549 0.778459157 0.789353867 0.792361640 0.797398931 0.807397967 0.821226193 0.839386351 0.839721384 0.843216242 0.849875243 0.858699115 0.867861498 0.880476635 0.884745121 0.895290219 0.905455212 0.917263904 0.924620113 0.926559252 0.941646837 0.951475208 0.974690581 1.017382114 1.038688418 1.078465764 1.091803787 1.286314614</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="-5.22591238" y3="-1.9265033" z3="1.79797025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.52996892" y3="-1.81849657" z3="0.7428626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01121206" y3="-1.45547425" z3="2.4156037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2136458" y3="-3.00533767" z3="2.0367835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85543664" y3="-1.29530674" z3="2.03891222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90510326" y3="-0.21017288" z3="1.82742369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.13175156" y3="-1.71382646" z3="1.31606386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29918948" y3="-1.50994342" z3="3.44839439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28361106" y3="-1.0765965" z3="3.50648955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19136292" y3="-2.59114337" z3="3.64939877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16200437" y3="-0.89231953" z3="4.56079037">
                           <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="-4.3129933" y3="0.183587" z3="4.36440131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50933871" y3="-1.08631327" z3="5.89963549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86210014" y3="-0.20944818" z3="7.61596581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12291216" y3="-0.96439247" z3="8.37637603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67938616" y3="0.73670992" z3="8.15731329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57212094" y3="-0.6172652" z3="6.89146334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36670353" y3="0.11056187" z3="6.08487805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7365485" y3="-1.59327438" z3="6.39805473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65326905" y3="-0.70745537" z3="7.80349404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84078034" y3="0.28146214" z3="8.26611959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54086191" y3="-0.92440534" z3="7.17969099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5528075" y3="-1.76672485" z3="8.90242473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29810394" y3="-2.74023783" z3="8.44253507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28288021" y3="-1.52419727" z3="9.58326443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83759391" y3="-1.9035576" z3="9.71519175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73624758" y3="-2.66954161" z3="10.50290516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68813907" y3="-2.1926333" z3="9.07194534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10113825" y3="-0.9493199" z3="10.20608163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51525768" y3="-2.28751621" z3="6.37950259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.8653461" y3="-2.15813662" z3="7.44763709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.022133" y3="-0.0236773" z3="6.66345209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10336717" y3="0.96439943" z3="6.19903683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01750908" y3="2.72830034" z3="7.14616809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96035345" y3="3.04303951" z3="7.20176575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62544578" y3="3.62647468" z3="6.94504187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12455827" y3="2.05736944" z3="6.27621164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46487644" y3="2.05274162" z3="8.44144689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46322106" y3="2.79920614" z3="9.25595008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5162184" y3="1.72498989" z3="8.33663853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61815475" y3="0.86376505" z3="8.89733847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00047028" y3="0.49941753" z3="9.86755491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57510701" y3="1.16582972" z3="9.08637577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6718294" y3="-0.34930863" z3="7.98291292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37855773" y3="-1.49205807" z3="8.45912105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48015754" y3="-0.29761944" z3="7.21841752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2259,-1.9265,1.798;-5.53,-1.8185,.7429;-6.0112,-1.4555,2.4156;-5.2136,-3.0053,2.0368;-3.8554,-1.2953,2.0389;-3.9051,-.2102,1.8274;-3.1318,-1.7138,1.3161;-3.2992,-1.5099,3.4484;-2.2836,-1.0766,3.5065;-3.1914,-2.5911,3.6494;-4.162,-.8923,4.5608;-5.1497,-1.3863,4.5883;-4.313,.1836,4.3644;-3.5093,-1.0863,5.8996;-1.8621,-.2094,7.616;-2.1229,-.9644,8.3764;-1.6794,.7367,8.1573;-.5721,-.6173,6.8915;-.3667,.1106,6.0849;-.7365,-1.5933,6.3981;.6533,-.7075,7.8035;.8408,.2815,8.2661;1.5409,-.9244,7.1797;.5528,-1.7667,8.9024;.2981,-2.7402,8.4425;-.2829,-1.5242,9.5833;1.8376,-1.9036,9.7152;1.7362,-2.6695,10.5029;2.6881,-2.1926,9.0719;2.1011,-.9493,10.2061;-3.5153,-2.2875,6.3795;-3.8653,-2.1581,7.4476;-3.0221,-.0237,6.6635;-3.1034,.9644,6.199;-5.0175,2.7283,7.1462;-3.9604,3.043,7.2018;-5.6254,3.6265,6.945;-5.1246,2.0574,6.2762;-5.4649,2.0527,8.4414;-5.4632,2.7992,9.256;-6.5162,1.725,8.3366;-4.6182,.8638,8.8973;-5.0005,.4994,9.8676;-3.5751,1.1658,9.0864;-4.6718,-.3493,7.9829;-4.3786,-1.4921,8.4591;-5.4802,-.2976,7.2184;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261663564681</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">0.002301818645 0.000347857609 0.033868504142 0.008422648978</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="135">-0.122024523 -0.000140616 0.000390288 0.000573284 0.000666043 0.001333431 0.002204674 0.002838645 0.003033154 0.004546504 0.005415124 0.005657001 0.007170712 0.007304032 0.008074479 0.008513177 0.009196679 0.010897071 0.011689605 0.012293058 0.013755079 0.014998878 0.016614328 0.019553528 0.021005049 0.021846391 0.024404471 0.025993222 0.028185198 0.036543332 0.039002429 0.040741111 0.041775751 0.044174643 0.045205532 0.047888142 0.050435072 0.052068711 0.052878774 0.053818351 0.055096125 0.055477837 0.056546910 0.058270795 0.058648631 0.063755561 0.066996795 0.069336860 0.072706041 0.073726925 0.074545851 0.076010868 0.079680667 0.081283045 0.082226477 0.086473494 0.091408774 0.094020079 0.095134454 0.103259744 0.109370633 0.111048581 0.111556353 0.114381378 0.115192856 0.116982366 0.119244846 0.121221722 0.123727568 0.127526522 0.131441021 0.136093328 0.139693399 0.141978887 0.151005495 0.161528489 0.167534906 0.176911859 0.180107275 0.184956176 0.192452301 0.195322065 0.199933234 0.206997719 0.213652806 0.218582889 0.229314953 0.231574229 0.245726389 0.263389810 0.281739129 0.297542469 0.309868149 0.330133996 0.362856295 0.389912918 0.405001268 0.448368664 0.513405516 0.536387246 0.556252619 0.623046540 0.631335964 0.636455917 0.690247498 0.759181933 0.764527224 0.772961316 0.778464240 0.789355589 0.792374128 0.797399297 0.807399298 0.821226262 0.839386574 0.839736619 0.843259522 0.849878460 0.858700203 0.867865884 0.880491817 0.884753627 0.895308946 0.905457119 0.917267195 0.924630008 0.926559829 0.941651651 0.951482043 0.974716013 1.017386702 1.038691147 1.078488463 1.092056583 1.286656920</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="-5.20738516" y3="-1.93697377" z3="1.7921439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.50875737" y3="-1.82865367" z3="0.73619881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00209677" y3="-1.48140675" z3="2.4087246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.17977729" y3="-3.01675057" z3="2.02567729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84740772" y3="-1.28713856" z3="2.04215509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91194648" y3="-0.20198495" z3="1.83512493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.11411115" y3="-1.69217779" z3="1.32156384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29463659" y3="-1.50022599" z3="3.45321507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28499246" y3="-1.05442393" z3="3.51767024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17391543" y3="-2.58086596" z3="3.65030804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16975336" y3="-0.89782489" z3="4.56429504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15126662" y3="-1.40342967" z3="4.58590994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3321467" y3="0.1770782" z3="4.37140858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51950656" y3="-1.08943014" z3="5.90458618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86572602" y3="-0.21178045" z3="7.61436028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12553531" y3="-0.96484718" z3="8.37717562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67982722" y3="0.73532862" z3="8.15315569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5793601" y3="-0.62318035" z3="6.8861871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37638335" y3="0.10187216" z3="6.07661395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74723708" y3="-1.60048066" z3="6.39672177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64933519" y3="-0.71246454" z3="7.79360288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84065972" y3="0.27806789" z3="8.25184512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53435536" y3="-0.93385075" z3="7.16744131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55004214" y3="-1.76717638" z3="8.89764702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29044109" y3="-2.74176208" z3="8.44304934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2819827" y3="-1.51900968" z3="9.58076966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83722156" y3="-1.90514314" z3="9.70718137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73526935" y3="-2.66688585" z3="10.4994169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68479159" y3="-2.20068157" z3="9.06267737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10612768" y3="-0.94963809" z3="10.19260915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52940599" y3="-2.28885358" z3="6.38763387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87462714" y3="-2.1577181" z3="7.45537229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02875339" y3="-0.02592856" z3="6.66606728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10827163" y3="0.96014612" z3="6.19791951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01832135" y3="2.729974" z3="7.14895334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95986035" y3="3.04239816" z3="7.20079956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62547117" y3="3.62922901" z3="6.94732056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.1294806" y3="2.05630124" z3="6.28187642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46190682" y3="2.06027341" z3="8.44701331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45510232" y3="2.80927069" z3="9.25803885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51429725" y3="1.73504427" z3="8.34750383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6157398" y3="0.87005572" z3="8.90174836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99688188" y3="0.5065067" z3="9.8730708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57133292" y3="1.17023662" z3="9.08845144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6737261" y3="-0.34480741" z3="7.98881066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38432873" y3="-1.484946" z3="8.4689383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48446883" y3="-0.29200454" z3="7.22639738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2074,-1.937,1.7921;-5.5088,-1.8287,.7362;-6.0021,-1.4814,2.4087;-5.1798,-3.0168,2.0257;-3.8474,-1.2871,2.0422;-3.9119,-.202,1.8351;-3.1141,-1.6922,1.3216;-3.2946,-1.5002,3.4532;-2.285,-1.0544,3.5177;-3.1739,-2.5809,3.6503;-4.1698,-.8978,4.5643;-5.1513,-1.4034,4.5859;-4.3321,.1771,4.3714;-3.5195,-1.0894,5.9046;-1.8657,-.2118,7.6144;-2.1255,-.9648,8.3772;-1.6798,.7353,8.1532;-.5794,-.6232,6.8862;-.3764,.1019,6.0766;-.7472,-1.6005,6.3967;.6493,-.7125,7.7936;.8407,.2781,8.2518;1.5344,-.9339,7.1674;.55,-1.7672,8.8976;.2904,-2.7418,8.443;-.282,-1.519,9.5808;1.8372,-1.9051,9.7072;1.7353,-2.6669,10.4994;2.6848,-2.2007,9.0627;2.1061,-.9496,10.1926;-3.5294,-2.2889,6.3876;-3.8746,-2.1577,7.4554;-3.0288,-.0259,6.6661;-3.1083,.9601,6.1979;-5.0183,2.73,7.149;-3.9599,3.0424,7.2008;-5.6255,3.6292,6.9473;-5.1295,2.0563,6.2819;-5.4619,2.0603,8.447;-5.4551,2.8093,9.258;-6.5143,1.735,8.3475;-4.6157,.8701,8.9017;-4.9969,.5065,9.8731;-3.5713,1.1702,9.0885;-4.6737,-.3448,7.9888;-4.3843,-1.4849,8.4689;-5.4845,-.292,7.2264;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261665542337</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">0.002170894024 0.000296410320 0.033926969639 0.008449630066</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="135">-0.122027584 -0.000105715 0.000390380 0.000573378 0.000673460 0.001332630 0.002215602 0.002842122 0.003033363 0.004554550 0.005425433 0.005670953 0.007183319 0.007305586 0.008075902 0.008512963 0.009196575 0.010898390 0.011689581 0.012297880 0.013757626 0.015003020 0.016615988 0.019556496 0.021018135 0.021853094 0.024405693 0.025993249 0.028192468 0.036563687 0.039004842 0.040744853 0.041792656 0.044176687 0.045207340 0.047891429 0.050461208 0.052069682 0.052880263 0.053818902 0.055097377 0.055477845 0.056549305 0.058282862 0.058661999 0.063760235 0.066997641 0.069339181 0.072709528 0.073737449 0.074548410 0.076019066 0.079682868 0.081282687 0.082226189 0.086474563 0.091410688 0.094022723 0.095139592 0.103261244 0.109373582 0.111054545 0.111558012 0.114381672 0.115198992 0.116982308 0.119251573 0.121223766 0.123730696 0.127538723 0.131441203 0.136093464 0.139696774 0.141981513 0.151008028 0.161528829 0.167535225 0.176909275 0.180110642 0.184964532 0.192461316 0.195335334 0.199934575 0.207001677 0.213653542 0.218620411 0.229321444 0.231593596 0.245730789 0.263412047 0.281739452 0.297564703 0.309900506 0.330145976 0.362860052 0.389913906 0.405009592 0.448370404 0.513405444 0.536388257 0.556252487 0.623057307 0.631397648 0.636456603 0.690249934 0.759181967 0.764528438 0.772961353 0.778466171 0.789355584 0.792379587 0.797399858 0.807399905 0.821226302 0.839386481 0.839751625 0.843275547 0.849883739 0.858702500 0.867871736 0.880496916 0.884756065 0.895323990 0.905458109 0.917268289 0.924635595 0.926560157 0.941653232 0.951481626 0.974716645 1.017387925 1.038692393 1.078514058 1.092245872 1.286981772</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="-5.18847937" y3="-1.9474157" z3="1.78758019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.48759748" y3="-1.83614249" z3="0.73147394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.99202064" y3="-1.50752544" z3="2.4044263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.14585032" y3="-3.02828487" z3="2.01394048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83917322" y3="-1.27907033" z3="2.04704242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91832318" y3="-0.19382788" z3="1.84519278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.09708423" y3="-1.66979181" z3="1.32742222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28978377" y3="-1.49087032" z3="3.45958588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28606367" y3="-1.03246629" z3="3.53029473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15612001" y3="-2.57077647" z3="3.65266195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17732136" y3="-0.90394546" z3="4.56940283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15276985" y3="-1.4215225" z3="4.5855423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35144943" y3="0.16976197" z3="4.37983203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52828426" y3="-1.09252454" z3="5.91055441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87077305" y3="-0.21148902" z3="7.61373518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12931155" y3="-0.96115161" z3="8.38017533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68130371" y3="0.73717023" z3="8.14831385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58731326" y3="-0.62823887" z3="6.88297412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38462708" y3="0.09415503" z3="6.07062377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75864271" y3="-1.6065149" z3="6.39631283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6440784" y3="-0.71797626" z3="7.78697057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83951789" y3="0.27314535" z3="8.24156857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52606016" y3="-0.9431496" z3="7.15814677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54671988" y3="-1.76957585" z3="8.89375745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28176855" y3="-2.74441641" z3="8.44256086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28097979" y3="-1.51731821" z3="9.58056161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83794691" y3="-1.90928142" z3="9.69558079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73943325" y3="-2.66955415" z3="10.4889552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68005915" y3="-2.20767341" z3="9.04612819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11215297" y3="-0.95367465" z3="10.1777008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53602775" y3="-2.29142441" z3="6.39646181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87877075" y3="-2.15610475" z3="7.46473186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03622418" y3="-0.02721472" z3="6.66766683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11678262" y3="0.95850629" z3="6.19791293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01857947" y3="2.73429628" z3="7.14827269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95960734" y3="3.04479949" z3="7.1962055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62395452" y3="3.63455474" z3="6.94717693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13381759" y3="2.06015885" z3="6.28155046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46046554" y3="2.06628591" z3="8.44914069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4510421" y3="2.8167083" z3="9.25970742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51358262" y3="1.74207444" z3="8.35240936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61506581" y3="0.87638931" z3="8.9055224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99292645" y3="0.51815868" z3="9.87960777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56979898" y3="1.17569929" z3="9.0869329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67818301" y3="-0.34118426" z3="7.99749292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38599853" y3="-1.48220136" z3="8.47772784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49112201" y3="-0.29021894" z3="7.23781318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1885,-1.9474,1.7876;-5.4876,-1.8361,.7315;-5.992,-1.5075,2.4044;-5.1459,-3.0283,2.0139;-3.8392,-1.2791,2.047;-3.9183,-.1938,1.8452;-3.0971,-1.6698,1.3274;-3.2898,-1.4909,3.4596;-2.2861,-1.0325,3.5303;-3.1561,-2.5708,3.6527;-4.1773,-.9039,4.5694;-5.1528,-1.4215,4.5855;-4.3514,.1698,4.3798;-3.5283,-1.0925,5.9106;-1.8708,-.2115,7.6137;-2.1293,-.9612,8.3802;-1.6813,.7372,8.1483;-.5873,-.6282,6.883;-.3846,.0942,6.0706;-.7586,-1.6065,6.3963;.6441,-.718,7.787;.8395,.2731,8.2416;1.5261,-.9431,7.1581;.5467,-1.7696,8.8938;.2818,-2.7444,8.4426;-.281,-1.5173,9.5806;1.8379,-1.9093,9.6956;1.7394,-2.6696,10.489;2.6801,-2.2077,9.0461;2.1122,-.9537,10.1777;-3.536,-2.2914,6.3965;-3.8788,-2.1561,7.4647;-3.0362,-.0272,6.6677;-3.1168,.9585,6.1979;-5.0186,2.7343,7.1483;-3.9596,3.0448,7.1962;-5.624,3.6346,6.9472;-5.1338,2.0602,6.2816;-5.4605,2.0663,8.4491;-5.451,2.8167,9.2597;-6.5136,1.7421,8.3524;-4.6151,.8764,8.9055;-4.9929,.5182,9.8796;-3.5698,1.1757,9.0869;-4.6782,-.3412,7.9975;-4.386,-1.4822,8.4777;-5.4911,-.2902,7.2378;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261664948762</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">0.002100330157 0.000289159678 0.033482071571 0.008452103927</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="135">-0.122029334 -0.000091188 0.000390682 0.000578025 0.000671919 0.001331839 0.002224853 0.002850570 0.003033293 0.004565996 0.005436772 0.005686198 0.007211125 0.007306826 0.008076513 0.008512360 0.009197874 0.010899391 0.011691237 0.012301831 0.013757465 0.015008296 0.016617517 0.019561140 0.021029846 0.021854718 0.024406940 0.025992742 0.028202432 0.036578255 0.039011400 0.040749288 0.041806150 0.044179175 0.045208370 0.047894528 0.050484375 0.052069385 0.052881158 0.053819725 0.055098761 0.055477930 0.056550247 0.058292837 0.058672752 0.063763571 0.066998326 0.069342728 0.072711587 0.073741490 0.074551691 0.076027339 0.079685784 0.081284477 0.082226053 0.086472745 0.091413382 0.094024860 0.095143180 0.103262108 0.109377248 0.111057777 0.111558706 0.114382001 0.115201865 0.116982104 0.119254909 0.121233065 0.123734390 0.127543088 0.131442490 0.136093729 0.139700035 0.141983421 0.151012045 0.161528860 0.167535341 0.176907048 0.180113033 0.184980984 0.192463102 0.195344768 0.199935185 0.207004960 0.213654373 0.218648590 0.229342015 0.231594967 0.245734249 0.263431400 0.281762624 0.297564679 0.309951560 0.330149276 0.362863169 0.389928634 0.405022701 0.448371955 0.513408353 0.536389539 0.556252709 0.623058166 0.631435628 0.636457709 0.690253074 0.759183923 0.764530991 0.772961467 0.778470117 0.789356139 0.792383220 0.797400642 0.807400051 0.821226292 0.839386512 0.839766414 0.843280362 0.849886906 0.858702962 0.867877903 0.880509247 0.884761523 0.895340521 0.905458177 0.917268634 0.924649779 0.926562197 0.941653483 0.951484907 0.974739725 1.017388441 1.038693148 1.078522245 1.092370960 1.287265388</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="-5.16985165" y3="-1.95636333" z3="1.78277083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.46565137" y3="-1.84427053" z3="0.72548433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.98234934" y3="-1.531349" z3="2.39837146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.11236825" y3="-3.03742595" z3="2.00374083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83141629" y3="-1.27012572" z3="2.05122364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92480561" y3="-0.18530909" z3="1.85386083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.08049582" y3="-1.64718547" z3="1.33337769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28579745" y3="-1.48070096" z3="3.46552203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28817183" y3="-1.01030151" z3="3.54243227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13979642" y3="-2.55971912" z3="3.65458618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18484941" y3="-0.90904944" z3="4.57439908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15410875" y3="-1.43792354" z3="4.58457375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37034913" y3="0.16362482" z3="4.3888269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53805828" y3="-1.09559519" z3="5.91689894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87401918" y3="-0.21383229" z3="7.61425243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13152803" y3="-0.96219147" z3="8.38239999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68210301" y3="0.73536477" z3="8.147181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.59351314" y3="-0.63270196" z3="6.87978015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39368235" y3="0.08805955" z3="6.06581274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76789053" y3="-1.61143299" z3="6.39553452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6412506" y3="-0.72248274" z3="7.77872711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83999143" y3="0.26928097" z3="8.23079935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52077039" y3="-0.95063102" z3="7.14726106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54576553" y3="-1.77129796" z3="8.8881952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27521558" y3="-2.74613791" z3="8.44055712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27807401" y3="-1.51439381" z3="9.57821894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84010697" y3="-1.91430379" z3="9.68553039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74006102" y3="-2.67056155" z3="10.48325643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67931567" y3="-2.22029646" z3="9.03443423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12099471" y3="-0.9579646" z3="10.1627232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55134776" y3="-2.29224258" z3="6.40656307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.88926016" y3="-2.15427789" z3="7.47462552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0418223" y3="-0.02945476" z3="6.67115539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12006625" y3="0.95419969" z3="6.19762363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02237349" y3="2.73362313" z3="7.14620876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96331569" y3="3.04456205" z3="7.18855886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62903358" y3="3.63197056" z3="6.9417777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.14045691" y3="2.05386404" z3="6.28504517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4590647" y3="2.07392856" z3="8.4523377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44466152" y3="2.82823278" z3="9.25879526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51303178" y3="1.75070427" z3="8.36216251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61337817" y3="0.88453674" z3="8.90926558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98887276" y3="0.52809986" z3="9.88568179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56713914" y3="1.18334146" z3="9.08693896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68061883" y3="-0.33577149" z3="8.0039482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39256959" y3="-1.47407138" z3="8.48886071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49506346" y3="-0.28469049" z3="7.24507041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1699,-1.9564,1.7828;-5.4657,-1.8443,.7255;-5.9823,-1.5313,2.3984;-5.1124,-3.0374,2.0037;-3.8314,-1.2701,2.0512;-3.9248,-.1853,1.8539;-3.0805,-1.6472,1.3334;-3.2858,-1.4807,3.4655;-2.2882,-1.0103,3.5424;-3.1398,-2.5597,3.6546;-4.1848,-.909,4.5744;-5.1541,-1.4379,4.5846;-4.3703,.1636,4.3888;-3.5381,-1.0956,5.9169;-1.874,-.2138,7.6143;-2.1315,-.9622,8.3824;-1.6821,.7354,8.1472;-.5935,-.6327,6.8798;-.3937,.0881,6.0658;-.7679,-1.6114,6.3955;.6413,-.7225,7.7787;.84,.2693,8.2308;1.5208,-.9506,7.1473;.5458,-1.7713,8.8882;.2752,-2.7461,8.4406;-.2781,-1.5144,9.5782;1.8401,-1.9143,9.6855;1.7401,-2.6706,10.4833;2.6793,-2.2203,9.0344;2.121,-.958,10.1627;-3.5513,-2.2922,6.4066;-3.8893,-2.1543,7.4746;-3.0418,-.0295,6.6712;-3.1201,.9542,6.1976;-5.0224,2.7336,7.1462;-3.9633,3.0446,7.1886;-5.629,3.632,6.9418;-5.1405,2.0539,6.285;-5.4591,2.0739,8.4523;-5.4447,2.8282,9.2588;-6.513,1.7507,8.3622;-4.6134,.8845,8.9093;-4.9889,.5281,9.8857;-3.5671,1.1833,9.0869;-4.6806,-.3358,8.0039;-4.3926,-1.4741,8.4889;-5.4951,-.2847,7.2451;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261662147014</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">0.002314367791 0.000319977009 0.033506621679 0.008396688634</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="135">-0.122031858 -0.000167194 0.000393778 0.000609599 0.000709481 0.001331860 0.002229368 0.002860336 0.003033196 0.004582417 0.005448825 0.005702702 0.007250549 0.007311878 0.008077523 0.008513278 0.009199352 0.010901647 0.011697005 0.012306372 0.013757798 0.015016511 0.016618567 0.019568761 0.021031731 0.021857988 0.024408602 0.025993622 0.028207956 0.036591576 0.039024177 0.040758302 0.041827056 0.044181025 0.045208619 0.047899034 0.050499519 0.052069240 0.052882758 0.053819799 0.055099591 0.055478232 0.056549969 0.058292802 0.058679901 0.063763396 0.066998962 0.069349371 0.072713301 0.073743399 0.074552539 0.076032460 0.079687103 0.081284533 0.082230295 0.086471865 0.091417656 0.094026060 0.095145594 0.103262293 0.109380088 0.111061325 0.111559225 0.114382082 0.115206544 0.116984067 0.119262132 0.121234235 0.123735572 0.127546580 0.131444018 0.136094881 0.139700898 0.141983901 0.151019742 0.161529096 0.167536117 0.176907038 0.180115148 0.184983910 0.192466922 0.195365853 0.199936432 0.207009678 0.213654796 0.218682594 0.229346252 0.231608170 0.245737667 0.263453604 0.281762891 0.297586815 0.309983610 0.330175964 0.362873729 0.389932061 0.405052460 0.448380037 0.513419305 0.536400547 0.556253640 0.623061100 0.631442628 0.636466036 0.690253951 0.759185138 0.764537877 0.772961755 0.778471386 0.789356108 0.792383197 0.797401001 0.807400110 0.821226286 0.839386695 0.839769506 0.843287217 0.849896889 0.858703197 0.867881093 0.880509510 0.884765643 0.895344490 0.905463590 0.917272156 0.924652466 0.926564900 0.941654877 0.951487452 0.974740012 1.017394782 1.038697225 1.078542524 1.092516597 1.287561509</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="-5.15194932" y3="-1.96909241" z3="1.77814676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.44704273" y3="-1.85625931" z3="0.72134935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.97282233" y3="-1.55964286" z3="2.39228898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.07886163" y3="-3.05061772" z3="1.99449362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.8249754" y3="-1.26440241" z3="2.05474661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93400137" y3="-0.18026659" z3="1.86059918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.06577152" y3="-1.6280844" z3="1.33923439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28102826" y3="-1.47177082" z3="3.46979223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.2902119" y3="-0.98820309" z3="3.55180039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.12036249" y3="-2.54927437" z3="3.6563985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19173185" y3="-0.91538789" z3="4.57633624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15401311" y3="-1.45601114" z3="4.58168455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38930775" y3="0.15501192" z3="4.39269326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54626583" y3="-1.09812004" z3="5.91980351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87882159" y3="-0.21328656" z3="7.60999327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13513447" y3="-0.95846963" z3="8.38170835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68324577" y3="0.73746399" z3="8.13874736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60156827" y3="-0.63811025" z3="6.8735347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40166549" y3="0.07913377" z3="6.05564515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77943493" y3="-1.61857322" z3="6.39364363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6350741" y3="-0.72758522" z3="7.77011026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83817599" y3="0.26585616" z3="8.21686505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.51171662" y3="-0.96092513" z3="7.13688084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5396727" y3="-1.77179308" z3="8.88501646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26499786" y3="-2.74805408" z3="8.44283375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28067997" y3="-1.50973712" z3="9.57657509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83570131" y3="-1.91439778" z3="9.67823413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73834333" y3="-2.66802895" z3="10.47847228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67062403" y3="-2.22323814" z3="9.02473695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12009253" y3="-0.95703823" z3="10.15066798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55546003" y3="-2.29480378" z3="6.41138335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.88984935" y3="-2.15437735" z3="7.47925401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04939791" y3="-0.03032999" z3="6.67006406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12921187" y3="0.95281039" z3="6.19484955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01818393" y3="2.7413318" z3="7.1535186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95703624" y3="3.04658811" z3="7.19460505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6211321" y3="3.64461229" z3="6.9535303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.14170762" y3="2.06490419" z3="6.28967856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45508462" y3="2.07969334" z3="8.45789442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43835952" y3="2.83302513" z3="9.26483178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50999485" y3="1.75995944" z3="8.36782242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61153858" y3="0.88755333" z3="8.91370281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9863031" y3="0.53415484" z3="9.8902185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56392269" y3="1.18292206" z3="9.08931252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68365165" y3="-0.33341945" z3="8.01104952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39067809" y3="-1.47346948" z3="8.49353742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50147439" y3="-0.28291299" z3="7.25706614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1519,-1.9691,1.7781;-5.447,-1.8563,.7213;-5.9728,-1.5596,2.3923;-5.0789,-3.0506,1.9945;-3.825,-1.2644,2.0547;-3.934,-.1803,1.8606;-3.0658,-1.6281,1.3392;-3.281,-1.4718,3.4698;-2.2902,-.9882,3.5518;-3.1204,-2.5493,3.6564;-4.1917,-.9154,4.5763;-5.154,-1.456,4.5817;-4.3893,.155,4.3927;-3.5463,-1.0981,5.9198;-1.8788,-.2133,7.61;-2.1351,-.9585,8.3817;-1.6832,.7375,8.1387;-.6016,-.6381,6.8735;-.4017,.0791,6.0556;-.7794,-1.6186,6.3936;.6351,-.7276,7.7701;.8382,.2659,8.2169;1.5117,-.9609,7.1369;.5397,-1.7718,8.885;.265,-2.7481,8.4428;-.2807,-1.5097,9.5766;1.8357,-1.9144,9.6782;1.7383,-2.668,10.4785;2.6706,-2.2232,9.0247;2.1201,-.957,10.1507;-3.5555,-2.2948,6.4114;-3.8898,-2.1544,7.4793;-3.0494,-.0303,6.6701;-3.1292,.9528,6.1948;-5.0182,2.7413,7.1535;-3.957,3.0466,7.1946;-5.6211,3.6446,6.9535;-5.1417,2.0649,6.2897;-5.4551,2.0797,8.4579;-5.4384,2.833,9.2648;-6.51,1.76,8.3678;-4.6115,.8876,8.9137;-4.9863,.5342,9.8902;-3.5639,1.1829,9.0893;-4.6837,-.3334,8.011;-4.3907,-1.4735,8.4935;-5.5015,-.2829,7.2571;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261654079979</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">0.002874582412 0.000435498674 0.030574929479 0.008433328527</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="135">-0.122035800 -0.000442176 0.000394633 0.000620309 0.000986424 0.001335767 0.002228225 0.002875714 0.003032705 0.004592122 0.005451219 0.005708296 0.007284465 0.007345765 0.008079620 0.008515923 0.009212211 0.010916640 0.011706784 0.012319192 0.013758111 0.015023347 0.016624597 0.019573980 0.021032050 0.021863770 0.024410420 0.025997609 0.028214552 0.036605261 0.039039370 0.040779237 0.041874926 0.044181243 0.045208637 0.047907114 0.050506037 0.052073101 0.052906467 0.053821414 0.055099884 0.055482655 0.056551426 0.058299758 0.058679609 0.063765370 0.067009087 0.069379226 0.072720229 0.073765512 0.074552002 0.076040991 0.079688428 0.081288510 0.082242236 0.086470509 0.091425526 0.094028312 0.095146305 0.103267401 0.109390142 0.111063819 0.111561242 0.114385741 0.115209512 0.117006623 0.119275187 0.121243937 0.123737750 0.127553656 0.131450230 0.136097175 0.139701246 0.141984241 0.151038890 0.161528804 0.167540094 0.176909720 0.180114902 0.184990375 0.192470082 0.195405557 0.199941148 0.207016508 0.213655852 0.218708995 0.229371882 0.231613255 0.245743683 0.263496914 0.281765487 0.297626029 0.310010703 0.330183213 0.362899290 0.389934608 0.405102412 0.448380133 0.513454650 0.536433730 0.556254531 0.623062088 0.631445446 0.636474131 0.690254723 0.759187469 0.764582414 0.772962803 0.778484847 0.789360690 0.792386346 0.797402469 0.807400117 0.821226910 0.839391423 0.839774087 0.843367692 0.849923404 0.858705500 0.867882267 0.880509882 0.884766523 0.895345081 0.905468646 0.917306295 0.924684090 0.926579308 0.941660304 0.951488391 0.974763785 1.017398493 1.038733112 1.078570168 1.092789197 1.288018123</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="-5.13485446" y3="-1.97572507" z3="1.77549714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.42569376" y3="-1.86186607" z3="0.71692346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.96310795" y3="-1.57981434" z3="2.3899808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.0482867" y3="-3.05668613" z3="1.98641264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.81795809" y3="-1.25455797" z3="2.05984693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93938802" y3="-0.1709531" z3="1.87127941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05173982" y3="-1.60438324" z3="1.34416403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27766329" y3="-1.46223916" z3="3.47673838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29230768" y3="-0.96811843" z3="3.5646037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10682197" y3="-2.53897307" z3="3.6584335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19826014" y3="-0.92087918" z3="4.58382569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15503817" y3="-1.47216601" z3="4.58413221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40630294" y3="0.14919475" z3="4.40478095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55365007" y3="-1.10152997" z3="5.92796865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8814684" y3="-0.2129452" z3="7.61268456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13618383" y3="-0.95554486" z3="8.38717642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68400058" y3="0.73917184" z3="8.1381778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6064932" y3="-0.64004263" z3="6.87288044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40774109" y3="0.07699627" z3="6.05527618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78731866" y3="-1.61968959" z3="6.39260271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.63310598" y3="-0.73202686" z3="7.76520926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83951591" y3="0.26032476" z3="8.21173706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.50765357" y3="-0.96725206" z3="7.12944352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53958674" y3="-1.77550953" z3="8.87917079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25910019" y3="-2.75020226" z3="8.43737426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27704285" y3="-1.51045253" z3="9.57479312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84001162" y3="-1.92349353" z3="9.6655442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7425501" y3="-2.67553176" z3="10.46679354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67091926" y3="-2.23768138" z3="9.00808975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13137831" y3="-0.96707508" z3="10.13605403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56700347" y3="-2.29563808" z3="6.4240858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89915206" y3="-2.15129131" z3="7.49243063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05438189" y3="-0.03185939" z3="6.67523895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1337409" y3="0.9495334" z3="6.1967593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02375483" y3="2.73910556" z3="7.14510806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96390104" y3="3.04734204" z3="7.18106849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62788627" y3="3.63807594" z3="6.93978807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.14799998" y3="2.05673617" z3="6.28651956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45660901" y3="2.08523685" z3="8.45686926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43679725" y3="2.84292165" z3="9.26077365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51166408" y3="1.76354622" z3="8.37309221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61160902" y3="0.89678617" z3="8.91586829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98243446" y3="0.54673803" z3="9.8967061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56402691" y3="1.19465067" z3="9.08595134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68617346" y3="-0.32855759" z3="8.01765212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39843838" y3="-1.4643838" z3="8.50752511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50441103" y3="-0.27995383" z3="7.26231978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1349,-1.9757,1.7755;-5.4257,-1.8619,.7169;-5.9631,-1.5798,2.39;-5.0483,-3.0567,1.9864;-3.818,-1.2546,2.0598;-3.9394,-.171,1.8713;-3.0517,-1.6044,1.3442;-3.2777,-1.4622,3.4767;-2.2923,-.9681,3.5646;-3.1068,-2.539,3.6584;-4.1983,-.9209,4.5838;-5.155,-1.4722,4.5841;-4.4063,.1492,4.4048;-3.5537,-1.1015,5.928;-1.8815,-.2129,7.6127;-2.1362,-.9555,8.3872;-1.684,.7392,8.1382;-.6065,-.64,6.8729;-.4077,.077,6.0553;-.7873,-1.6197,6.3926;.6331,-.732,7.7652;.8395,.2603,8.2117;1.5077,-.9673,7.1294;.5396,-1.7755,8.8792;.2591,-2.7502,8.4374;-.277,-1.5105,9.5748;1.84,-1.9235,9.6655;1.7426,-2.6755,10.4668;2.6709,-2.2377,9.0081;2.1314,-.9671,10.1361;-3.567,-2.2956,6.4241;-3.8992,-2.1513,7.4924;-3.0544,-.0319,6.6752;-3.1337,.9495,6.1968;-5.0238,2.7391,7.1451;-3.9639,3.0473,7.1811;-5.6279,3.6381,6.9398;-5.148,2.0567,6.2865;-5.4566,2.0852,8.4569;-5.4368,2.8429,9.2608;-6.5117,1.7635,8.3731;-4.6116,.8968,8.9159;-4.9824,.5467,9.8967;-3.564,1.1947,9.086;-4.6862,-.3286,8.0177;-4.3984,-1.4644,8.5075;-5.5044,-.28,7.2623;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261647314541</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">0.002673706035 0.000491691266 0.035010037091 0.008344934594</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="135">-0.122042070 -0.000358530 0.000393410 0.000620033 0.001122895 0.001335264 0.002247358 0.002876371 0.003035224 0.004592462 0.005451578 0.005709468 0.007284482 0.007368441 0.008085137 0.008518384 0.009229875 0.010934013 0.011711554 0.012337515 0.013758315 0.015029597 0.016632063 0.019574610 0.021043763 0.021878654 0.024412454 0.026001559 0.028215567 0.036615452 0.039046213 0.040804200 0.041943895 0.044181420 0.045208813 0.047912516 0.050507514 0.052078447 0.052964949 0.053833525 0.055100215 0.055493156 0.056555375 0.058339618 0.058680997 0.063777880 0.067027971 0.069425101 0.072720466 0.073811576 0.074555915 0.076056341 0.079695106 0.081307890 0.082268661 0.086470937 0.091432932 0.094032208 0.095146915 0.103281279 0.109406002 0.111066079 0.111565256 0.114396562 0.115213920 0.117064473 0.119309473 0.121244809 0.123738430 0.127570690 0.131452920 0.136099470 0.139706285 0.141987406 0.151063452 0.161532566 0.167547869 0.176936299 0.180115185 0.184991309 0.192482093 0.195472193 0.199946229 0.207026129 0.213657351 0.218731704 0.229384618 0.231654234 0.245752614 0.263552842 0.281779870 0.297781197 0.310009568 0.330236130 0.362929628 0.389946925 0.405153380 0.448380705 0.513489827 0.536487325 0.556259145 0.623065489 0.631472735 0.636484288 0.690257118 0.759187410 0.764712375 0.772967268 0.778487959 0.789364871 0.792398106 0.797409369 0.807400131 0.821229372 0.839396419 0.839821800 0.843518177 0.849975440 0.858706340 0.867882301 0.880522242 0.884773932 0.895373943 0.905482040 0.917390150 0.924689115 0.926590290 0.941663811 0.951524375 0.974764610 1.017423798 1.038766074 1.078617073 1.093248446 1.288526067</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="-5.11541117" y3="-1.98772944" z3="1.77055977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.40562257" y3="-1.87313133" z3="0.71229897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.95228255" y3="-1.60755664" z3="2.38221934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.01327666" y3="-3.06868543" z3="1.97713215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.81125912" y3="-1.24834843" z3="2.06381185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94886033" y3="-0.16623773" z3="1.87728332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.03617079" y3="-1.58497914" z3="1.35167424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27367083" y3="-1.45182341" z3="3.48194231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29581078" y3="-0.94442483" z3="3.57493586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.08772164" y3="-2.52635126" z3="3.66200502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20574069" y3="-0.9255677" z3="4.58600303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15525788" y3="-1.48818515" z3="4.58055285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42625607" y3="0.14162931" z3="4.4092906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56377407" y3="-1.10361827" z3="5.93176176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88623307" y3="-0.21528092" z3="7.61078627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13991724" y3="-0.9572924" z3="8.38641136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68614652" y3="0.73687219" z3="8.13535205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61403629" y3="-0.64469185" z3="6.86834563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41806434" y3="0.06966864" z3="6.04758624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79719672" y3="-1.62588239" z3="6.39238578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.62807896" y3="-0.73511249" z3="7.75687157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83718614" y3="0.25887688" z3="8.19969899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.5000184" y3="-0.97328696" z3="7.11884763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53609767" y3="-1.77559851" z3="8.87510577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25034432" y3="-2.75091492" z3="8.43788471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2761284" y3="-1.5059612" z3="9.57354945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83851639" y3="-1.92624106" z3="9.65691429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74107079" y3="-2.6757276" z3="10.46144328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66521852" y3="-2.24564567" z3="8.99721714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13588267" y3="-0.96945863" z3="10.12287531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57788688" y3="-2.29735611" z3="6.42974889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.90469687" y3="-2.15086484" z3="7.49774471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.06104603" y3="-0.03359241" z3="6.67538745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13861463" y3="0.94676217" z3="6.1944316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0228595" y3="2.74253729" z3="7.14913116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.961475" y3="3.04751102" z3="7.18103454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62671506" y3="3.64384298" z3="6.94472768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.15185214" y3="2.05841412" z3="6.2928097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45240881" y3="2.09302785" z3="8.46188653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42856226" y3="2.8525353" z3="9.26282448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50865843" y3="1.77489612" z3="8.38124862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60896545" y3="0.90201418" z3="8.92046556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97843668" y3="0.55542824" z3="9.90176922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55968043" y3="1.19616539" z3="9.08771795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68972842" y3="-0.3241617" z3="8.02511336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39887614" y3="-1.46228634" z3="8.51259736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51059746" y3="-0.27484965" z3="7.27396649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1154,-1.9877,1.7706;-5.4056,-1.8731,.7123;-5.9523,-1.6076,2.3822;-5.0133,-3.0687,1.9771;-3.8113,-1.2483,2.0638;-3.9489,-.1662,1.8773;-3.0362,-1.585,1.3517;-3.2737,-1.4518,3.4819;-2.2958,-.9444,3.5749;-3.0877,-2.5264,3.662;-4.2057,-.9256,4.586;-5.1553,-1.4882,4.5806;-4.4263,.1416,4.4093;-3.5638,-1.1036,5.9318;-1.8862,-.2153,7.6108;-2.1399,-.9573,8.3864;-1.6861,.7369,8.1354;-.614,-.6447,6.8683;-.4181,.0697,6.0476;-.7972,-1.6259,6.3924;.6281,-.7351,7.7569;.8372,.2589,8.1997;1.5,-.9733,7.1188;.5361,-1.7756,8.8751;.2503,-2.7509,8.4379;-.2761,-1.506,9.5735;1.8385,-1.9262,9.6569;1.7411,-2.6757,10.4614;2.6652,-2.2456,8.9972;2.1359,-.9695,10.1229;-3.5779,-2.2974,6.4297;-3.9047,-2.1509,7.4977;-3.061,-.0336,6.6754;-3.1386,.9468,6.1944;-5.0229,2.7425,7.1491;-3.9615,3.0475,7.181;-5.6267,3.6438,6.9447;-5.1519,2.0584,6.2928;-5.4524,2.093,8.4619;-5.4286,2.8525,9.2628;-6.5087,1.7749,8.3812;-4.609,.902,8.9205;-4.9784,.5554,9.9018;-3.5597,1.1962,9.0877;-4.6897,-.3242,8.0251;-4.3989,-1.4623,8.5126;-5.5106,-.2748,7.274;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261645465366</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">0.002121766950 0.000340391172 0.035274668557 0.008439793352</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="135">-0.122046894 -0.000192677 0.000393606 0.000620362 0.001157319 0.001334494 0.002292146 0.002876482 0.003046140 0.004593767 0.005462473 0.005710424 0.007284485 0.007369729 0.008087713 0.008517468 0.009249062 0.010941412 0.011712364 0.012353353 0.013759755 0.015032962 0.016635454 0.019575479 0.021052080 0.021891493 0.024413683 0.026002385 0.028216911 0.036619719 0.039046135 0.040814342 0.041989147 0.044181539 0.045208813 0.047912733 0.050508452 0.052079394 0.053005330 0.053854652 0.055100622 0.055494999 0.056556804 0.058363339 0.058689867 0.063789003 0.067031292 0.069453760 0.072723038 0.073836170 0.074559693 0.076059512 0.079698386 0.081310215 0.082270867 0.086470602 0.091435741 0.094037176 0.095150247 0.103289523 0.109426258 0.111066814 0.111569852 0.114402856 0.115215793 0.117106217 0.119336412 0.121257870 0.123741220 0.127589008 0.131453817 0.136099575 0.139707719 0.141989798 0.151079280 0.161537281 0.167552079 0.176936503 0.180115403 0.184996940 0.192490423 0.195500449 0.199953117 0.207035209 0.213658952 0.218738693 0.229424336 0.231658964 0.245758514 0.263591067 0.281783529 0.297852664 0.310008301 0.330235363 0.362936268 0.389958299 0.405161575 0.448403832 0.513506584 0.536507224 0.556260313 0.623066559 0.631482364 0.636488225 0.690257650 0.759187408 0.764760467 0.772970231 0.778498284 0.789371913 0.792401643 0.797416741 0.807400542 0.821229338 0.839397203 0.839869559 0.843562611 0.850003519 0.858706458 0.867882979 0.880522348 0.884786113 0.895410328 0.905481909 0.917454879 0.924724163 0.926597370 0.941663947 0.951532814 0.974797508 1.017423079 1.038777193 1.078627149 1.093685448 1.288890041</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="-5.13494397" y3="-1.97673073" z3="1.77509998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.42713016" y3="-1.86310183" z3="0.71720699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.96303907" y3="-1.58068584" z3="2.38837982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.04855133" y3="-3.05767063" z3="1.98682506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.81857648" y3="-1.25609903" z3="2.05934829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94049243" y3="-0.1729923" z3="1.86916449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05227424" y3="-1.60691336" z3="1.34493293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27788817" y3="-1.46222506" z3="3.47601841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.293006" y3="-0.96791347" z3="3.56325256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1060909" y3="-2.53837767" z3="3.65914051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19819408" y3="-0.92004952" z3="4.58193249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15467508" y3="-1.47081223" z3="4.58221551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40631" y3="0.14914436" z3="4.40202888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55422159" y3="-1.10087167" z3="5.92639386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88190253" y3="-0.21415306" z3="7.6116486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13686978" y3="-0.9579299" z3="8.385074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68456958" y3="0.73723709" z3="8.13856131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6068053" y3="-0.64044238" z3="6.87218317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40888271" y3="0.0761166" z3="6.05379143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78701996" y3="-1.6207342" z3="6.39316055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.63254291" y3="-0.73097018" z3="7.7647256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83824624" y3="0.26215771" z3="8.21065357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.50714392" y3="-0.96592153" z3="7.1291403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53904555" y3="-1.77423464" z3="8.87988794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25887456" y3="-2.74943868" z3="8.43898406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27745006" y3="-1.50908806" z3="9.57514099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83857174" y3="-1.92175837" z3="9.66717317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74075679" y3="-2.67376537" z3="10.46897017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66960062" y3="-2.23586394" z3="9.01039045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12967679" y3="-0.96512264" z3="10.13722024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56705554" y3="-2.29571492" z3="6.42146554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89821808" y3="-2.15213177" z3="7.48953023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05438242" y3="-0.03194957" z3="6.67369556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1328719" y3="0.94968655" z3="6.19553598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02211352" y3="2.74012167" z3="7.14843929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96150432" y3="3.04685385" z3="7.18458707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62633612" y3="3.64078074" z3="6.94460654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.14727701" y3="2.05848113" z3="6.28947251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45488644" y3="2.08581711" z3="8.4583954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4347979" y3="2.84298446" z3="9.26194793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5102467" y3="1.7657643" z3="8.37378363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61071093" y3="0.8954622" z3="8.91638495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98235567" y3="0.54541954" z3="9.89595954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56260358" y3="1.19140936" z3="9.08738316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68640513" y3="-0.32866267" z3="8.01757251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39618693" y3="-1.46674221" z3="8.50418162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50509755" y3="-0.27903194" z3="7.26376505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1349,-1.9767,1.7751;-5.4271,-1.8631,.7172;-5.963,-1.5807,2.3884;-5.0486,-3.0577,1.9868;-3.8186,-1.2561,2.0593;-3.9405,-.173,1.8692;-3.0523,-1.6069,1.3449;-3.2779,-1.4622,3.476;-2.293,-.9679,3.5633;-3.1061,-2.5384,3.6591;-4.1982,-.92,4.5819;-5.1547,-1.4708,4.5822;-4.4063,.1491,4.402;-3.5542,-1.1009,5.9264;-1.8819,-.2142,7.6116;-2.1369,-.9579,8.3851;-1.6846,.7372,8.1386;-.6068,-.6404,6.8722;-.4089,.0761,6.0538;-.787,-1.6207,6.3932;.6325,-.731,7.7647;.8382,.2622,8.2107;1.5071,-.9659,7.1291;.539,-1.7742,8.8799;.2589,-2.7494,8.439;-.2775,-1.5091,9.5751;1.8386,-1.9218,9.6672;1.7408,-2.6738,10.469;2.6696,-2.2359,9.0104;2.1297,-.9651,10.1372;-3.5671,-2.2957,6.4215;-3.8982,-2.1521,7.4895;-3.0544,-.0319,6.6737;-3.1329,.9497,6.1955;-5.0221,2.7401,7.1484;-3.9615,3.0469,7.1846;-5.6263,3.6408,6.9446;-5.1473,2.0585,6.2895;-5.4549,2.0858,8.4584;-5.4348,2.843,9.2619;-6.5102,1.7658,8.3738;-4.6107,.8955,8.9164;-4.9824,.5454,9.896;-3.5626,1.1914,9.0874;-4.6864,-.3287,8.0176;-4.3962,-1.4667,8.5042;-5.5051,-.279,7.2638;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261656956606</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">0.000687013689 0.000102258478 0.026330520810 0.008531779338</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="135">-0.122083529 -0.000843741 0.000066987 0.000407192 0.000623266 0.001341228 0.002185178 0.002877441 0.003050953 0.004600085 0.005515473 0.005707247 0.007282128 0.007328569 0.008051931 0.008513645 0.009403276 0.010982817 0.011699644 0.012598588 0.013763645 0.015012332 0.016647559 0.019576339 0.021097187 0.021940918 0.024432191 0.025964462 0.028218983 0.036630829 0.039031361 0.040846988 0.042218366 0.044180962 0.045208752 0.047900402 0.050511105 0.052082748 0.053157936 0.054028195 0.055102827 0.055481495 0.056565658 0.058382164 0.058793093 0.063837338 0.067030616 0.069513108 0.072732842 0.073893648 0.074573816 0.076046441 0.079720308 0.081314436 0.082246607 0.086469455 0.091444904 0.094032371 0.095178836 0.103319146 0.109494020 0.111067264 0.111598140 0.114442078 0.115228641 0.117283993 0.119563966 0.121293158 0.123745199 0.127721696 0.131465308 0.136093018 0.139712023 0.142002971 0.151170670 0.161558370 0.167572630 0.176908740 0.180115660 0.185002653 0.192554327 0.195650258 0.199967652 0.207100433 0.213659177 0.218770731 0.229516740 0.231753107 0.245817128 0.263711917 0.281723575 0.298329112 0.310013331 0.330151207 0.362957961 0.390081369 0.405183619 0.448484966 0.513566319 0.536578087 0.556277841 0.623068714 0.631493089 0.636488994 0.690261842 0.759187885 0.764933586 0.772987427 0.778512898 0.789387400 0.792413682 0.797444415 0.807404682 0.821228551 0.839399169 0.840048191 0.843645937 0.850140815 0.858718277 0.867884614 0.880518239 0.884826879 0.895583778 0.905479916 0.917732799 0.924772640 0.926605923 0.941667403 0.951555449 0.974873857 1.017415856 1.038797128 1.078660433 1.095642442 1.290354785</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="-5.13900838" y3="-1.9869572" z3="1.77437327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.43236166" y3="-1.880629" z3="0.71647349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.96790313" y3="-1.59186099" z3="2.38641754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.04663879" y3="-3.0662097" z3="1.99212475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.82489797" y3="-1.25851247" z3="2.05308386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.95253641" y3="-0.17616436" z3="1.86086867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05975985" y3="-1.60752199" z3="1.33781411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.27795794" y3="-1.45852085" z3="3.46815553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29514593" y3="-0.95949094" z3="3.55178436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.10086338" y3="-2.53398189" z3="3.65344754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19825168" y3="-0.91920588" z3="4.57487151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15318175" y3="-1.47111458" z3="4.57488794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40723151" y3="0.15028342" z3="4.39599558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5534383" y3="-1.10138674" z3="5.91846057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88293185" y3="-0.21981573" z3="7.60543203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13989732" y3="-0.96552319" z3="8.37650595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68489544" y3="0.72985894" z3="8.13510311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60737911" y3="-0.646374" z3="6.86709229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40954702" y3="0.06797965" z3="6.04624087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.78565763" y3="-1.62859046" z3="6.39079728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.63044219" y3="-0.73163251" z3="7.76218005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83433496" y3="0.26422588" z3="8.20301032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.50628452" y3="-0.96884233" z3="7.12920825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53509434" y3="-1.76916729" z3="8.88312551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25951586" y3="-2.74797816" z3="8.44734182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28529211" y3="-1.50194765" z3="9.57306291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83062584" y3="-1.90723067" z3="9.67803405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73152096" y3="-2.65301921" z3="10.4856494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66637322" y3="-2.22417168" z3="9.02830189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11575414" y3="-0.9457619" z3="10.14197723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56513368" y3="-2.2966037" z3="6.41182815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89897038" y3="-2.15533439" z3="7.4787631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05484094" y3="-0.03381056" z3="6.66853848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13308824" y3="0.94874468" z3="6.19196217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.00699284" y3="2.75180656" z3="7.16609176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94426332" y3="3.05096999" z3="7.2082189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6050514" y3="3.65873957" z3="6.97093707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13461993" y3="2.08055068" z3="6.29870562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44684543" y3="2.08471221" z3="8.46693475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42619958" y3="2.8336196" z3="9.27829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50317105" y3="1.7705324" z3="8.3758156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60849052" y3="0.88710871" z3="8.91697532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98520345" y3="0.53032214" z3="9.89226883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.55950989" y3="1.17711248" z3="9.09408813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68537985" y3="-0.33243867" z3="8.01109478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39983322" y3="-1.47000047" z3="8.49542774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50505918" y3="-0.27743045" z3="7.25758977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.139,-1.987,1.7744;-5.4324,-1.8806,.7165;-5.9679,-1.5919,2.3864;-5.0466,-3.0662,1.9921;-3.8249,-1.2585,2.0531;-3.9525,-.1762,1.8609;-3.0598,-1.6075,1.3378;-3.278,-1.4585,3.4682;-2.2951,-.9595,3.5518;-3.1009,-2.534,3.6534;-4.1983,-.9192,4.5749;-5.1532,-1.4711,4.5749;-4.4072,.1503,4.396;-3.5534,-1.1014,5.9185;-1.8829,-.2198,7.6054;-2.1399,-.9655,8.3765;-1.6849,.7299,8.1351;-.6074,-.6464,6.8671;-.4095,.068,6.0462;-.7857,-1.6286,6.3908;.6304,-.7316,7.7622;.8343,.2642,8.203;1.5063,-.9688,7.1292;.5351,-1.7692,8.8831;.2595,-2.748,8.4473;-.2853,-1.5019,9.5731;1.8306,-1.9072,9.678;1.7315,-2.653,10.4856;2.6664,-2.2242,9.0283;2.1158,-.9458,10.142;-3.5651,-2.2966,6.4118;-3.899,-2.1553,7.4788;-3.0548,-.0338,6.6685;-3.1331,.9487,6.192;-5.007,2.7518,7.1661;-3.9443,3.051,7.2082;-5.6051,3.6587,6.9709;-5.1346,2.0806,6.2987;-5.4468,2.0847,8.4669;-5.4262,2.8336,9.2783;-6.5032,1.7705,8.3758;-4.6085,.8871,8.917;-4.9852,.5303,9.8923;-3.5595,1.1771,9.0941;-4.6854,-.3324,8.0111;-4.3998,-1.47,8.4954;-5.5051,-.2774,7.2576;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261639965990</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">0.005303252912 0.000697587423 0.033116251690 0.008416756294</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="135">-0.122088773 -0.000100336 0.000169729 0.000449546 0.000635153 0.001341285 0.002184904 0.002880323 0.003091801 0.004607500 0.005529429 0.005719690 0.007283042 0.007335947 0.008074630 0.008520149 0.009406278 0.011000828 0.011703543 0.012591147 0.013764066 0.015013901 0.016652773 0.019576504 0.021102414 0.021941540 0.024432614 0.025973285 0.028219301 0.036633600 0.039033167 0.040848289 0.042236469 0.044187650 0.045210310 0.047900604 0.050523631 0.052090216 0.053159537 0.054037995 0.055104094 0.055483351 0.056568424 0.058382310 0.058792532 0.063837736 0.067047576 0.069510816 0.072738369 0.073910587 0.074574540 0.076053144 0.079719796 0.081315242 0.082251058 0.086473069 0.091448562 0.094035554 0.095185748 0.103319884 0.109504991 0.111067876 0.111599742 0.114442180 0.115243308 0.117283558 0.119580340 0.121303748 0.123748821 0.127734517 0.131464788 0.136094079 0.139720107 0.142004948 0.151173439 0.161563516 0.167572630 0.176908198 0.180120990 0.185018749 0.192564773 0.195652522 0.199969867 0.207108136 0.213660135 0.218784817 0.229543669 0.231788295 0.245821356 0.263750676 0.281723476 0.298402274 0.310029181 0.330155593 0.362957655 0.390082835 0.405183617 0.448488148 0.513571966 0.536578260 0.556278642 0.623069132 0.631516547 0.636496825 0.690264704 0.759188356 0.764944723 0.772988396 0.778517003 0.789394509 0.792413777 0.797444963 0.807407117 0.821229199 0.839431932 0.840048742 0.843696725 0.850144498 0.858744251 0.867892048 0.880528037 0.884834343 0.895605202 0.905481508 0.917768305 0.924775163 0.926606456 0.941668196 0.951573056 0.974887567 1.017432494 1.038833031 1.078661009 1.096687780 1.291150062</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="-5.15788476" y3="-1.97555948" z3="1.77730024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.45405015" y3="-1.86967066" z3="0.71979407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.97947405" y3="-1.56610823" z3="2.39105297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.07975504" y3="-3.05533499" z3="1.99904475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83347747" y3="-1.26337579" z3="2.04786932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.94771532" y3="-0.18025487" z3="1.85179731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.07541562" y3="-1.62512823" z3="1.32988277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28446621" y3="-1.46583025" z3="3.4619042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29528233" y3="-0.97810506" z3="3.53989675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.1197042" y3="-2.54248802" z3="3.64938227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.1939515" y3="-0.91208327" z3="4.57110778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15598318" y3="-1.45326183" z3="4.57552338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39175368" y3="0.15926064" z3="4.39093748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54786963" y3="-1.09940275" z3="5.91378592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88063829" y3="-0.22088172" z3="7.60888902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13881674" y3="-0.96794268" z3="8.37807326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68564403" y3="0.72830119" z3="8.14065372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60175932" y3="-0.64386298" z3="6.87376139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40321268" y3="0.07270391" z3="6.05554049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.77690139" y3="-1.62514485" z3="6.39480574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.63439406" y3="-0.72788033" z3="7.77137299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83453693" y3="0.2675667" z3="8.21490875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.512748" y3="-0.9617731" z3="7.14039353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54049351" y3="-1.76689418" z3="8.89022856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27206272" y3="-2.74654607" z3="8.45167376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28356697" y3="-1.50522228" z3="9.57781683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83501137" y3="-1.89891098" z3="9.68829394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73795405" y3="-2.64759522" z3="10.49285807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67375861" y3="-2.20854416" z3="9.03959559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11364125" y3="-0.9372964" z3="10.15574431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56075467" y3="-2.29691872" z3="6.40271256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89797747" y3="-2.15845767" z3="7.47041061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04936476" y3="-0.03426989" z3="6.66714475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12663061" y3="0.94972272" z3="6.1937933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99924912" y3="2.74481777" z3="7.16239874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93698936" y3="3.04451067" z3="7.21053999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.59610435" y3="3.6513082" z3="6.96422198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12185852" y3="2.07411894" z3="6.29462469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44671399" y3="2.07792837" z3="8.46111434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43091636" y3="2.8260413" z3="9.27320847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50270673" y3="1.76292698" z3="8.36333606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61153908" y3="0.87968394" z3="8.91435497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99148933" y3="0.52329888" z3="9.88834194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5631468" y3="1.16894743" z3="9.0951323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68694644" y3="-0.33699614" z3="8.00584585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39959602" y3="-1.47970038" z3="8.48483048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5027784" y3="-0.28035919" z3="7.24945166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1579,-1.9756,1.7773;-5.4541,-1.8697,.7198;-5.9795,-1.5661,2.3911;-5.0798,-3.0553,1.999;-3.8335,-1.2634,2.0479;-3.9477,-.1803,1.8518;-3.0754,-1.6251,1.3299;-3.2845,-1.4658,3.4619;-2.2953,-.9781,3.5399;-3.1197,-2.5425,3.6494;-4.194,-.9121,4.5711;-5.156,-1.4533,4.5755;-4.3918,.1593,4.3909;-3.5479,-1.0994,5.9138;-1.8806,-.2209,7.6089;-2.1388,-.9679,8.3781;-1.6856,.7283,8.1407;-.6018,-.6439,6.8738;-.4032,.0727,6.0555;-.7769,-1.6251,6.3948;.6344,-.7279,7.7714;.8345,.2676,8.2149;1.5127,-.9618,7.1404;.5405,-1.7669,8.8902;.2721,-2.7465,8.4517;-.2836,-1.5052,9.5778;1.835,-1.8989,9.6883;1.738,-2.6476,10.4929;2.6738,-2.2085,9.0396;2.1136,-.9373,10.1557;-3.5608,-2.2969,6.4027;-3.898,-2.1585,7.4704;-3.0494,-.0343,6.6671;-3.1266,.9497,6.1938;-4.9992,2.7448,7.1624;-3.937,3.0445,7.2105;-5.5961,3.6513,6.9642;-5.1219,2.0741,6.2946;-5.4467,2.0779,8.4611;-5.4309,2.826,9.2732;-6.5027,1.7629,8.3633;-4.6115,.8797,8.9144;-4.9915,.5233,9.8883;-3.5631,1.1689,9.0951;-4.6869,-.337,8.0058;-4.3996,-1.4797,8.4848;-5.5028,-.2804,7.2495;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261657199125</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">0.001914558749 0.000285367235 0.035450912139 0.008409009594</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="135">-0.122093220 -0.000125933 0.000140731 0.000466916 0.000634648 0.001343972 0.002181881 0.002888046 0.003092372 0.004615588 0.005527859 0.005731762 0.007276298 0.007334337 0.008075538 0.008516569 0.009386978 0.010992677 0.011707374 0.012528297 0.013764374 0.015011202 0.016652335 0.019577190 0.021100285 0.021940861 0.024428371 0.025970660 0.028212659 0.036635857 0.039037394 0.040849157 0.042240762 0.044190348 0.045214527 0.047900278 0.050531729 0.052092493 0.053158729 0.054038649 0.055104463 0.055487393 0.056570457 0.058384759 0.058788961 0.063838439 0.067048902 0.069509447 0.072737750 0.073908264 0.074575401 0.076050836 0.079721571 0.081318939 0.082260623 0.086473508 0.091450927 0.094034258 0.095186835 0.103321337 0.109508040 0.111067127 0.111600131 0.114442588 0.115247199 0.117288053 0.119581089 0.121308197 0.123750742 0.127738855 0.131462380 0.136095066 0.139718013 0.142005276 0.151172367 0.161564968 0.167575724 0.176911435 0.180120203 0.185022720 0.192565743 0.195645152 0.199971132 0.207112920 0.213659547 0.218792642 0.229573814 0.231790323 0.245819596 0.263772248 0.281732297 0.298424438 0.310047358 0.330171980 0.362954482 0.390083346 0.405188742 0.448491647 0.513575022 0.536574700 0.556280212 0.623068647 0.631534386 0.636502043 0.690264752 0.759188906 0.764939192 0.772989018 0.778513738 0.789395489 0.792413755 0.797444662 0.807408325 0.821231334 0.839429322 0.840049443 0.843699096 0.850144099 0.858742512 0.867890707 0.880536471 0.884834948 0.895605056 0.905487562 0.917787946 0.924783447 0.926607446 0.941673987 0.951573211 0.974890587 1.017449580 1.038824583 1.078659435 1.096933282 1.291386653</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="-5.17621753" y3="-1.96251735" z3="1.7814754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.47495873" y3="-1.85546269" z3="0.72462788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.98879318" y3="-1.53759923" z3="2.39682644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.11520595" y3="-3.04272103" z3="2.00670811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83930131" y3="-1.27141072" z3="2.04478112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93702663" y3="-0.18733722" z3="1.84534747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.0892322" y3="-1.64778005" z3="1.3257277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.28865169" y3="-1.47771416" z3="3.45768936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29235619" y3="-1.00396825" z3="3.53105089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13840233" y3="-2.55594046" z3="3.64790484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18628626" y3="-0.90769271" z3="4.56831822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15544593" y3="-1.43673358" z3="4.57852621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37207582" y3="0.16507317" z3="4.38460694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53854085" y3="-1.09711881" z3="5.91006211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87632464" y3="-0.21832058" z3="7.61079894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13518449" y3="-0.96716907" z3="8.37806794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68502003" y3="0.73053349" z3="8.14458037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.59444346" y3="-0.63707725" z3="6.87875278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39483418" y3="0.08161338" z3="6.06259784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76621412" y3="-1.61776614" z3="6.39733183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.63940322" y3="-0.72097559" z3="7.7798069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83588794" y3="0.27318814" z3="8.22738961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.51977813" y3="-0.95028692" z3="7.15030564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54450879" y3="-1.76496881" z3="8.89406245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27909834" y3="-2.7430364" z3="8.4503267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28242095" y3="-1.50817532" z3="9.58027456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83681258" y3="-1.89893568" z3="9.69580371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73750812" y3="-2.65177516" z3="10.4969152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67892879" y3="-2.2045338" z3="9.04869342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11251403" y3="-0.93913619" z3="10.16895223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55059725" y3="-2.2951343" z3="6.39688989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89174568" y3="-2.15908223" z3="7.46486376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04277354" y3="-0.03267277" z3="6.66647855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12072286" y3="0.95221" z3="6.19508663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.00143823" y3="2.74061046" z3="7.15874686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93983193" y3="3.04181804" z3="7.20980102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.59908144" y3="3.64695101" z3="6.96073088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12100215" y3="2.07087382" z3="6.28933388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45033841" y3="2.07143254" z3="8.45603102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4371794" y3="2.81892408" z3="9.26897216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50540492" y3="1.75514609" z3="8.35636769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61407369" y3="0.87395844" z3="8.90956042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99670112" y3="0.51465878" z3="9.88194567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56689935" y3="1.16494862" z3="9.09448587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68325544" y3="-0.34157788" z3="7.99861235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39666267" y3="-1.48223703" z3="8.47899235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49727943" y3="-0.28574538" z3="7.24014005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1762,-1.9625,1.7815;-5.475,-1.8555,.7246;-5.9888,-1.5376,2.3968;-5.1152,-3.0427,2.0067;-3.8393,-1.2714,2.0448;-3.937,-.1873,1.8453;-3.0892,-1.6478,1.3257;-3.2887,-1.4777,3.4577;-2.2924,-1.004,3.5311;-3.1384,-2.5559,3.6479;-4.1863,-.9077,4.5683;-5.1554,-1.4367,4.5785;-4.3721,.1651,4.3846;-3.5385,-1.0971,5.9101;-1.8763,-.2183,7.6108;-2.1352,-.9672,8.3781;-1.685,.7305,8.1446;-.5944,-.6371,6.8788;-.3948,.0816,6.0626;-.7662,-1.6178,6.3973;.6394,-.721,7.7798;.8359,.2732,8.2274;1.5198,-.9503,7.1503;.5445,-1.765,8.8941;.2791,-2.743,8.4503;-.2824,-1.5082,9.5803;1.8368,-1.8989,9.6958;1.7375,-2.6518,10.4969;2.6789,-2.2045,9.0487;2.1125,-.9391,10.169;-3.5506,-2.2951,6.3969;-3.8917,-2.1591,7.4649;-3.0428,-.0327,6.6665;-3.1207,.9522,6.1951;-5.0014,2.7406,7.1587;-3.9398,3.0418,7.2098;-5.5991,3.647,6.9607;-5.121,2.0709,6.2893;-5.4503,2.0714,8.456;-5.4372,2.8189,9.269;-6.5054,1.7551,8.3564;-4.6141,.874,8.9096;-4.9967,.5147,9.8819;-3.5669,1.1649,9.0945;-4.6833,-.3416,7.9986;-4.3967,-1.4822,8.479;-5.4973,-.2857,7.2401;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261662194815</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">0.001656962437 0.000263650848 0.032450104202 0.008438055035</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="135">-0.122095634 -0.000010299 0.000140134 0.000467144 0.000645297 0.001344805 0.002181013 0.002885765 0.003092108 0.004619141 0.005530384 0.005735297 0.007290161 0.007340182 0.008075396 0.008519133 0.009378448 0.010991275 0.011706587 0.012520046 0.013764133 0.015009761 0.016651122 0.019579624 0.021101811 0.021939965 0.024427102 0.025973666 0.028210455 0.036638858 0.039042090 0.040849959 0.042252132 0.044191072 0.045217207 0.047901708 0.050537585 0.052093507 0.053159422 0.054043138 0.055104177 0.055487502 0.056570722 0.058386231 0.058790943 0.063838742 0.067047880 0.069507548 0.072735519 0.073905347 0.074575895 0.076044887 0.079722137 0.081318226 0.082264215 0.086475402 0.091452442 0.094033036 0.095187014 0.103322034 0.109506213 0.111067051 0.111600619 0.114443124 0.115250927 0.117287130 0.119586646 0.121303164 0.123750993 0.127742829 0.131462517 0.136095474 0.139719822 0.142005291 0.151178188 0.161567223 0.167577342 0.176917742 0.180121112 0.185020331 0.192566774 0.195651875 0.199970487 0.207123958 0.213659794 0.218804020 0.229571782 0.231805712 0.245819209 0.263779283 0.281730045 0.298482403 0.310065705 0.330176638 0.362962407 0.390092496 0.405195251 0.448493519 0.513579498 0.536581869 0.556288270 0.623077910 0.631558761 0.636504718 0.690265278 0.759189053 0.764942725 0.772991443 0.778513160 0.789400678 0.792414052 0.797444389 0.807409598 0.821232200 0.839429355 0.840053267 0.843701058 0.850145035 0.858742620 0.867891154 0.880538263 0.884843714 0.895605881 0.905489961 0.917808066 0.924780861 0.926611660 0.941681713 0.951576661 0.974901139 1.017452537 1.038831526 1.078667372 1.097103656 1.291560286</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="-5.19170508" y3="-1.94834418" z3="1.78658529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.49184443" y3="-1.83850721" z3="0.73061702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.99515605" y3="-1.50896645" z3="2.40377899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.14765606" y3="-3.02889932" z3="2.01403652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84286634" y3="-1.27837384" z3="2.04411206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9235592" y3="-0.19317162" z3="1.84242257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.10130432" y3="-1.66807921" z3="1.3234409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29106036" y3="-1.48966968" z3="3.45587485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28784088" y3="-1.03011361" z3="3.52535807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15584034" y3="-2.5695009" z3="3.64831642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17769211" y3="-0.90396799" z3="4.56703405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1532333" y3="-1.42150087" z3="4.58339547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35205525" y3="0.1699788" z3="4.37868445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52850916" y3="-1.09377096" z3="5.90797497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87095534" y3="-0.21445369" z3="7.61256826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13019801" y3="-0.96462588" z3="8.3783257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68176189" y3="0.73384985" z3="8.14789042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5869729" y3="-0.63076078" z3="6.88265647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38495486" y3="0.09079803" z3="6.0695324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75733266" y3="-1.60975595" z3="6.3973358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64420157" y3="-0.71789762" z3="7.7871071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83886993" y3="0.27453364" z3="8.23942673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.52689959" y3="-0.94428528" z3="7.15935731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54678131" y3="-1.76666779" z3="8.8967816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28389193" y3="-2.74303842" z3="8.44783081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2822576" y3="-1.51357245" z3="9.58180159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83715335" y3="-1.9026141" z3="9.70114905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73867665" y3="-2.66112595" z3="10.49621106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68077172" y3="-2.20129512" z3="9.05361615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10924891" y3="-0.94556355" z3="10.18147216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53807581" y3="-2.29273049" z3="6.39313106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.88145609" y3="-2.15819893" z3="7.46115731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03565381" y3="-0.02913406" z3="6.66594089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11477705" y3="0.95630236" z3="6.1959173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01233397" y3="2.73483992" z3="7.15220095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95284148" y3="3.04305736" z3="7.20167538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61598022" y3="3.63632563" z3="6.95168871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12790037" y3="2.06185731" z3="6.28522419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45680706" y3="2.06618124" z3="8.4512582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44643658" y3="2.8151173" z3="9.26282986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51048949" y3="1.74459162" z3="8.3529703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61451063" y3="0.87325292" z3="8.90567583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99453193" y3="0.51323983" z3="9.87844768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.56882436" y3="1.16969506" z3="9.08930379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67884409" y3="-0.3424247" z3="7.99494422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38876128" y3="-1.48439382" z3="8.47388712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49099864" y3="-0.28887914" z3="7.23440479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1917,-1.9483,1.7866;-5.4918,-1.8385,.7306;-5.9952,-1.509,2.4038;-5.1477,-3.0289,2.014;-3.8429,-1.2784,2.0441;-3.9236,-.1932,1.8424;-3.1013,-1.6681,1.3234;-3.2911,-1.4897,3.4559;-2.2878,-1.0301,3.5254;-3.1558,-2.5695,3.6483;-4.1777,-.904,4.567;-5.1532,-1.4215,4.5834;-4.3521,.17,4.3787;-3.5285,-1.0938,5.908;-1.871,-.2145,7.6126;-2.1302,-.9646,8.3783;-1.6818,.7338,8.1479;-.587,-.6308,6.8827;-.385,.0908,6.0695;-.7573,-1.6098,6.3973;.6442,-.7179,7.7871;.8389,.2745,8.2394;1.5269,-.9443,7.1594;.5468,-1.7667,8.8968;.2839,-2.743,8.4478;-.2823,-1.5136,9.5818;1.8372,-1.9026,9.7011;1.7387,-2.6611,10.4962;2.6808,-2.2013,9.0536;2.1092,-.9456,10.1815;-3.5381,-2.2927,6.3931;-3.8815,-2.1582,7.4612;-3.0357,-.0291,6.6659;-3.1148,.9563,6.1959;-5.0123,2.7348,7.1522;-3.9528,3.0431,7.2017;-5.616,3.6363,6.9517;-5.1279,2.0619,6.2852;-5.4568,2.0662,8.4513;-5.4464,2.8151,9.2628;-6.5105,1.7446,8.353;-4.6145,.8733,8.9057;-4.9945,.5132,9.8784;-3.5688,1.1697,9.0893;-4.6788,-.3424,7.9949;-4.3888,-1.4844,8.4739;-5.491,-.2889,7.2344;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261666273381</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">0.001309809942 0.000223259511 0.031154527405 0.008438350957</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="135">-0.122095368 -0.000024977 0.000029626 0.000453836 0.000651558 0.001336404 0.002181416 0.002839095 0.003092100 0.004641073 0.005540368 0.005697926 0.007301106 0.007374621 0.008072539 0.008504481 0.009377935 0.010976354 0.011680267 0.012474852 0.013764399 0.014981900 0.016649137 0.019583369 0.021116343 0.021937292 0.024419473 0.025967748 0.028204318 0.036644458 0.039058180 0.040851457 0.042260742 0.044192878 0.045218266 0.047903144 0.050544462 0.052094836 0.053166007 0.054050300 0.055109084 0.055486697 0.056572815 0.058381949 0.058825077 0.063838199 0.067045924 0.069498987 0.072711350 0.073904365 0.074576145 0.076027181 0.079719638 0.081311241 0.082267426 0.086470165 0.091452605 0.094025593 0.095193147 0.103322082 0.109487767 0.111068366 0.111600703 0.114442339 0.115247633 0.117278647 0.119586961 0.121272379 0.123735817 0.127744255 0.131461800 0.136094689 0.139721231 0.142006379 0.151180120 0.161574619 0.167577186 0.176911923 0.180122310 0.184989732 0.192569021 0.195647192 0.199955169 0.207134628 0.213649528 0.218821655 0.229546567 0.231806592 0.245816699 0.263784789 0.281660623 0.298508614 0.310078114 0.330144863 0.362966390 0.390094429 0.405214659 0.448496852 0.513581058 0.536582980 0.556294449 0.623076847 0.631566872 0.636498048 0.690267320 0.759190239 0.764939162 0.772991513 0.778504539 0.789404092 0.792411383 0.797443629 0.807410645 0.821232274 0.839424837 0.840053768 0.843696894 0.850145616 0.858743913 0.867890699 0.880531452 0.884809194 0.895615467 0.905488243 0.917808651 0.924766652 0.926613162 0.941681012 0.951569893 0.974879383 1.017455966 1.038840065 1.078664493 1.097140559 1.291634514</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="-5.20592287" y3="-1.93340162" z3="1.79194156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.50722263" y3="-1.82073343" z3="0.7364045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00076476" y3="-1.47941813" z3="2.40975851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.17881058" y3="-3.01405796" z3="2.02128504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84575072" y3="-1.28482637" z3="2.04479406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90974307" y3="-0.19921865" z3="1.83981648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.11175803" y3="-1.6886967" z3="1.32415231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29473892" y3="-1.50066512" z3="3.45607867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28492176" y3="-1.05519717" z3="3.52211423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17428651" y3="-2.58166934" z3="3.65173479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17068321" y3="-0.89932581" z3="4.56712213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15202439" y3="-1.40539033" z3="4.58846539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33382958" y3="0.17547964" z3="4.37457433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51992528" y3="-1.0905582" z3="5.90729485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86584074" y3="-0.21137959" z3="7.6160982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12522195" y3="-0.96388446" z3="8.37953731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67993857" y3="0.73610989" z3="8.15417425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57963296" y3="-0.62300959" z3="6.88767347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37686813" y3="0.10194681" z3="6.07796157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74768218" y3="-1.60033083" z3="6.39819374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64953968" y3="-0.71251387" z3="7.79434814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8412507" y3="0.27761522" z3="8.25293477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53360364" y3="-0.93336521" z3="7.16716253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55141445" y3="-1.76814717" z3="8.89726373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28997189" y3="-2.74204381" z3="8.44213303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27906882" y3="-1.52005154" z3="9.58221528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83992918" y3="-1.90813588" z3="9.7038768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73843239" y3="-2.67057736" z3="10.49574156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68612592" y3="-2.20412761" z3="9.05755955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11057913" y3="-0.95317529" z3="10.18973137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52903888" y3="-2.28973658" z3="6.39129894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87386551" y3="-2.15719895" z3="7.45937358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02901634" y3="-0.02655839" z3="6.66750771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10916219" y3="0.95976434" z3="6.19933933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02207321" y3="2.72736933" z3="7.1426263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96369934" y3="3.04036609" z3="7.19210316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62954739" y3="3.62604326" z3="6.93975025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13447741" y3="2.05189459" z3="6.27669666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46370054" y3="2.06027933" z3="8.44333717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45627852" y3="2.81143749" z3="9.25276121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51612006" y3="1.73410126" z3="8.34596728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61634063" y3="0.87214687" z3="8.90086214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9963453" y3="0.51124958" z3="9.87340514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57212783" y3="1.17385467" z3="9.08593595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67390096" y3="-0.34466583" z3="7.99095001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38309417" y3="-1.48418521" z3="8.47241337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48490706" y3="-0.29407507" z3="7.22888149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2059,-1.9334,1.7919;-5.5072,-1.8207,.7364;-6.0008,-1.4794,2.4098;-5.1788,-3.0141,2.0213;-3.8458,-1.2848,2.0448;-3.9097,-.1992,1.8398;-3.1118,-1.6887,1.3242;-3.2947,-1.5007,3.4561;-2.2849,-1.0552,3.5221;-3.1743,-2.5817,3.6517;-4.1707,-.8993,4.5671;-5.152,-1.4054,4.5885;-4.3338,.1755,4.3746;-3.5199,-1.0906,5.9073;-1.8658,-.2114,7.6161;-2.1252,-.9639,8.3795;-1.6799,.7361,8.1542;-.5796,-.623,6.8877;-.3769,.1019,6.078;-.7477,-1.6003,6.3982;.6495,-.7125,7.7943;.8413,.2776,8.2529;1.5336,-.9334,7.1672;.5514,-1.7681,8.8973;.29,-2.742,8.4421;-.2791,-1.5201,9.5822;1.8399,-1.9081,9.7039;1.7384,-2.6706,10.4957;2.6861,-2.2041,9.0576;2.1106,-.9532,10.1897;-3.529,-2.2897,6.3913;-3.8739,-2.1572,7.4594;-3.029,-.0266,6.6675;-3.1092,.9598,6.1993;-5.0221,2.7274,7.1426;-3.9637,3.0404,7.1921;-5.6295,3.626,6.9398;-5.1345,2.0519,6.2767;-5.4637,2.0603,8.4433;-5.4563,2.8114,9.2528;-6.5161,1.7341,8.346;-4.6163,.8721,8.9009;-4.9963,.5112,9.8734;-3.5721,1.1739,9.0859;-4.6739,-.3447,7.991;-4.3831,-1.4842,8.4724;-5.4849,-.2941,7.2289;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261667288392</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">0.001173472677 0.000206131089 0.021877079202 0.008052224972</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="135">-0.122095021 -0.000123074 0.000057444 0.000342453 0.000675864 0.001278733 0.002184971 0.002696438 0.003099969 0.004603228 0.005535031 0.005721702 0.007318358 0.007380131 0.008073247 0.008314108 0.009385489 0.010954565 0.011551800 0.012333041 0.013753896 0.014932579 0.016623119 0.019587456 0.021095905 0.021941817 0.024402276 0.025934209 0.028208446 0.036639366 0.039066449 0.040853625 0.042267349 0.044190965 0.045219265 0.047905538 0.050552493 0.052095016 0.053170378 0.054049874 0.055113553 0.055487038 0.056569428 0.058385547 0.058769057 0.063842988 0.067044474 0.069496047 0.072697197 0.073906988 0.074577042 0.076008617 0.079719964 0.081309739 0.082265140 0.086416465 0.091452348 0.094009560 0.095184562 0.103320685 0.109465082 0.111066905 0.111603176 0.114440935 0.115224623 0.117261137 0.119569713 0.121270170 0.123716676 0.127752086 0.131460465 0.136089669 0.139724369 0.142007563 0.151182011 0.161577074 0.167577476 0.176909939 0.180124573 0.184963710 0.192572113 0.195528701 0.199934992 0.207141441 0.213607557 0.218832224 0.229543221 0.231777145 0.245811867 0.263791766 0.281486058 0.298510856 0.310096922 0.330056885 0.362960996 0.390087312 0.405221400 0.448490860 0.513582907 0.536582990 0.556286395 0.623068770 0.631577388 0.636492728 0.690263648 0.759178700 0.764937127 0.772991239 0.778482435 0.789398554 0.792410367 0.797442654 0.807411376 0.821232026 0.839373332 0.840026754 0.843679870 0.850140169 0.858719028 0.867850841 0.880532575 0.884816566 0.895617333 0.905476247 0.917800021 0.924651481 0.926599899 0.941672192 0.951515604 0.974819922 1.017375734 1.038816637 1.078652179 1.097184240 1.291724931</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="-5.19185453" y3="-1.93407429" z3="1.78985008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.49087907" y3="-1.81504307" z3="0.73435223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.99124094" y3="-1.49196667" z3="2.40972982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.1569335" y3="-3.01598856" z3="2.01041443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83785232" y3="-1.27748908" z3="2.05144048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90845397" y3="-0.19137189" z3="1.85262388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.09854565" y3="-1.67154281" z3="1.33129043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29050297" y3="-1.49689116" z3="3.46370041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28410327" y3="-1.04551065" z3="3.53587139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.16405765" y3="-2.57787548" z3="3.65438726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17404019" y3="-0.90584709" z3="4.57414453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15105826" y3="-1.41988622" z3="4.59323201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34532126" y3="0.1678901" z3="4.38246755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52420531" y3="-1.09236066" z3="5.91504181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86645562" y3="-0.20757679" z3="7.61672577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12404563" y3="-0.95717251" z3="8.38351917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67842066" y3="0.74161446" z3="8.15088787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58280655" y3="-0.62284772" z3="6.88579057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3795809" y3="0.10145951" z3="6.07552581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.75477717" y3="-1.5996795" z3="6.3969011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64814249" y3="-0.71645023" z3="7.78990484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84413046" y3="0.27292403" z3="8.24838056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53078571" y3="-0.940188" z3="7.16095601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54904253" y3="-1.77213652" z3="8.89301985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27981088" y3="-2.74411965" z3="8.43856776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27668356" y3="-1.51956824" z3="9.58222824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84118886" y3="-1.92031013" z3="9.69277703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74123563" y3="-2.68476239" z3="10.48221884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68195513" y3="-2.21775478" z3="9.04066303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11920283" y3="-0.96843729" z3="10.17991389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53313127" y3="-2.28994009" z3="6.40288484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87336673" y3="-2.15409528" z3="7.47111984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03230757" y3="-0.02548063" z3="6.67105954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1131182" y3="0.95853023" z3="6.19894724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0355686" y3="2.72314599" z3="7.1333547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97855636" y3="3.04121483" z3="7.17322346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64859755" y3="3.61666296" z3="6.92551057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.14992879" y3="2.03869013" z3="6.27547928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46706317" y3="2.06605153" z3="8.44243324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45597855" y3="2.82355237" z3="9.24587534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51934363" y3="1.73691404" z3="8.35441646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61461059" y3="0.88245903" z3="8.90283922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9893764" y3="0.52527856" z3="9.87918394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57047595" y3="1.18798049" z3="9.08136712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67326332" y3="-0.33912559" z3="7.99862052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38014532" y3="-1.47664943" z3="8.4842555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48632757" y3="-0.29288857" z3="7.23825439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.1919,-1.9341,1.7899;-5.4909,-1.815,.7344;-5.9912,-1.492,2.4097;-5.1569,-3.016,2.0104;-3.8379,-1.2775,2.0514;-3.9085,-.1914,1.8526;-3.0985,-1.6715,1.3313;-3.2905,-1.4969,3.4637;-2.2841,-1.0455,3.5359;-3.1641,-2.5779,3.6544;-4.174,-.9058,4.5741;-5.1511,-1.4199,4.5932;-4.3453,.1679,4.3825;-3.5242,-1.0924,5.915;-1.8665,-.2076,7.6167;-2.124,-.9572,8.3835;-1.6784,.7416,8.1509;-.5828,-.6228,6.8858;-.3796,.1015,6.0755;-.7548,-1.5997,6.3969;.6481,-.7165,7.7899;.8441,.2729,8.2484;1.5308,-.9402,7.161;.549,-1.7721,8.893;.2798,-2.7441,8.4386;-.2767,-1.5196,9.5822;1.8412,-1.9203,9.6928;1.7412,-2.6848,10.4822;2.682,-2.2178,9.0407;2.1192,-.9684,10.1799;-3.5331,-2.2899,6.4029;-3.8734,-2.1541,7.4711;-3.0323,-.0255,6.6711;-3.1131,.9585,6.1989;-5.0356,2.7231,7.1334;-3.9786,3.0412,7.1732;-5.6486,3.6167,6.9255;-5.1499,2.0387,6.2755;-5.4671,2.0661,8.4424;-5.456,2.8236,9.2459;-6.5193,1.7369,8.3544;-4.6146,.8825,8.9028;-4.9894,.5253,9.8792;-3.5705,1.188,9.0814;-4.6733,-.3391,7.9986;-4.3801,-1.4766,8.4843;-5.4863,-.2929,7.2383;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261666404312</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">0.000913204192 0.000159092301 0.031799475755 0.008382506230</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="135">-0.122096116 -0.000096380 0.000074574 0.000347106 0.000676383 0.001272915 0.002182099 0.002699977 0.003121383 0.004614227 0.005539109 0.005738577 0.007311166 0.007401902 0.008076578 0.008301530 0.009385529 0.010952681 0.011551779 0.012331893 0.013754232 0.014937428 0.016623671 0.019589388 0.021110188 0.021942435 0.024402033 0.025932737 0.028204103 0.036645786 0.039086449 0.040853325 0.042267651 0.044188710 0.045219247 0.047904897 0.050562308 0.052094769 0.053175527 0.054051989 0.055120936 0.055487163 0.056570987 0.058382860 0.058790284 0.063840916 0.067044485 0.069499964 0.072697349 0.073909672 0.074577173 0.076012747 0.079724211 0.081308694 0.082271094 0.086412851 0.091453444 0.094007867 0.095191051 0.103322570 0.109467698 0.111067736 0.111605499 0.114441168 0.115226081 0.117261590 0.119569001 0.121275033 0.123718676 0.127761017 0.131460463 0.136089231 0.139727739 0.142009666 0.151183329 0.161578469 0.167577895 0.176907546 0.180129669 0.184969381 0.192576544 0.195523542 0.199936259 0.207141202 0.213607876 0.218844750 0.229544070 0.231780471 0.245814557 0.263808498 0.281479538 0.298512978 0.310109849 0.330062464 0.362961099 0.390091193 0.405261867 0.448501041 0.513583263 0.536589109 0.556291022 0.623071523 0.631579515 0.636494247 0.690269685 0.759178643 0.764940805 0.772991265 0.778483552 0.789405036 0.792411186 0.797445818 0.807412691 0.821232274 0.839382883 0.840030614 0.843681545 0.850145608 0.858719867 0.867853679 0.880532552 0.884816223 0.895635392 0.905477395 0.917800515 0.924655985 0.926607759 0.941673158 0.951519029 0.974828635 1.017398906 1.038832167 1.078662702 1.097195341 1.291796421</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="-5.20862166" y3="-1.91641415" z3="1.79494407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.50967315" y3="-1.79336915" z3="0.74071071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.99936203" y3="-1.46193105" z3="2.41725761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.18873298" y3="-2.99881379" z3="2.01601872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84408477" y3="-1.27916178" z3="2.05176544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89976595" y3="-0.19220161" z3="1.85206982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.11304771" y3="-1.68467139" z3="1.3293883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29541664" y3="-1.50486027" z3="3.46248475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28286811" y3="-1.06627214" z3="3.53105284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18226464" y3="-2.5872989" z3="3.65411624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16847129" y3="-0.90148001" z3="4.57452682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15103016" y3="-1.40506146" z3="4.59782507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32947201" y3="0.17351916" z3="4.38115989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5162882" y3="-1.09193571" z3="5.91402986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86134319" y3="-0.21100615" z3="7.62012939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11987946" y3="-0.96404529" z3="8.38331642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67551609" y3="0.73616276" z3="8.15864898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5752807" y3="-0.62157195" z3="6.89076426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37174389" y3="0.10542232" z3="6.08295944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74356688" y3="-1.59753758" z3="6.39845891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65370494" y3="-0.71444403" z3="7.79747538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84588387" y3="0.27418663" z3="8.25887906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53771497" y3="-0.93404965" z3="7.16968192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55499665" y3="-1.77316862" z3="8.89728909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29069311" y3="-2.74500582" z3="8.43958276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27357995" y3="-1.52508732" z3="9.58451297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84475652" y3="-1.91824386" z3="9.70082235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74445046" y3="-2.68368045" z3="10.48916091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68875649" y3="-2.21241196" z3="9.05134457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11744669" y3="-0.96587551" z3="10.19023649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52440555" y3="-2.29072405" z3="6.39993718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86756768" y3="-2.15557978" z3="7.46864333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02477964" y3="-0.02674437" z3="6.67175078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10537232" y3="0.95929711" z3="6.20259889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.04372114" y3="2.71605667" z3="7.12192704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98805137" y3="3.03875656" z3="7.16126048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.65984677" y3="3.60724542" z3="6.91274636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.15526621" y3="2.03036557" z3="6.26371635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47233893" y3="2.0591349" z3="8.43266218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4643083" y3="2.81853524" z3="9.23455655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52319451" y3="1.72530143" z3="8.34576406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61434011" y3="0.88073081" z3="8.89600815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98619466" y3="0.5258558" z3="9.87335678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5716007" y3="1.19155649" z3="9.07216341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6692822" y3="-0.34217974" z3="7.99466369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37528908" y3="-1.48014384" z3="8.48058664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4803191" y3="-0.29781818" z3="7.23239694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2086,-1.9164,1.7949;-5.5097,-1.7934,.7407;-5.9994,-1.4619,2.4173;-5.1887,-2.9988,2.016;-3.8441,-1.2792,2.0518;-3.8998,-.1922,1.8521;-3.113,-1.6847,1.3294;-3.2954,-1.5049,3.4625;-2.2829,-1.0663,3.5311;-3.1823,-2.5873,3.6541;-4.1685,-.9015,4.5745;-5.151,-1.4051,4.5978;-4.3295,.1735,4.3812;-3.5163,-1.0919,5.914;-1.8613,-.211,7.6201;-2.1199,-.964,8.3833;-1.6755,.7362,8.1586;-.5753,-.6216,6.8908;-.3717,.1054,6.083;-.7436,-1.5975,6.3985;.6537,-.7144,7.7975;.8459,.2742,8.2589;1.5377,-.934,7.1697;.555,-1.7732,8.8973;.2907,-2.745,8.4396;-.2736,-1.5251,9.5845;1.8448,-1.9182,9.7008;1.7445,-2.6837,10.4892;2.6888,-2.2124,9.0513;2.1174,-.9659,10.1902;-3.5244,-2.2907,6.3999;-3.8676,-2.1556,7.4686;-3.0248,-.0267,6.6718;-3.1054,.9593,6.2026;-5.0437,2.7161,7.1219;-3.9881,3.0388,7.1613;-5.6598,3.6072,6.9127;-5.1553,2.0304,6.2637;-5.4723,2.0591,8.4327;-5.4643,2.8185,9.2346;-6.5232,1.7253,8.3458;-4.6143,.8807,8.896;-4.9862,.5259,9.8734;-3.5716,1.1916,9.0722;-4.6693,-.3422,7.9947;-4.3753,-1.4801,8.4806;-5.4803,-.2978,7.2324;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261665193320</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">0.001459853540 0.000199010081 0.021978033345 0.008398801654</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="135">-0.122095759 -0.000081348 0.000166612 0.000350910 0.000679149 0.001273221 0.002182653 0.002697134 0.003134082 0.004618102 0.005540861 0.005745419 0.007308392 0.007410780 0.008074974 0.008307734 0.009391996 0.010952943 0.011549371 0.012324776 0.013753702 0.014934178 0.016622162 0.019589027 0.021115814 0.021942444 0.024402476 0.025932047 0.028206720 0.036651408 0.039096653 0.040854015 0.042268778 0.044189007 0.045219220 0.047904539 0.050573362 0.052095064 0.053174641 0.054051496 0.055124250 0.055487064 0.056571038 0.058384759 0.058800264 0.063841872 0.067043964 0.069497607 0.072693336 0.073908792 0.074578367 0.076007366 0.079725750 0.081308079 0.082271007 0.086415755 0.091456111 0.094006477 0.095192691 0.103323134 0.109467000 0.111067050 0.111606124 0.114441583 0.115226749 0.117261837 0.119567650 0.121274911 0.123719126 0.127770524 0.131460640 0.136089151 0.139728902 0.142010975 0.151185073 0.161578654 0.167577847 0.176909645 0.180134854 0.184976220 0.192581432 0.195522584 0.199936134 0.207142486 0.213607254 0.218854697 0.229546209 0.231777808 0.245812311 0.263816978 0.281488781 0.298513336 0.310129984 0.330059701 0.362962870 0.390092471 0.405305168 0.448501770 0.513583766 0.536593646 0.556291866 0.623074054 0.631592827 0.636493475 0.690268944 0.759181563 0.764943584 0.772991381 0.778484800 0.789407157 0.792412904 0.797453643 0.807412942 0.821233301 0.839382750 0.840036089 0.843681897 0.850151964 0.858721442 0.867859936 0.880533634 0.884818144 0.895644827 0.905478531 0.917801972 0.924657496 0.926608677 0.941672850 0.951523058 0.974839240 1.017399820 1.038831660 1.078668053 1.097239322 1.291963816</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="-5.22300427" y3="-1.91739293" z3="1.79811861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.52597475" y3="-1.80406096" z3="0.74319087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00874315" y3="-1.45021401" z3="2.41736892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21071101" y3="-2.99729081" z3="2.03110758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85285011" y3="-1.28812932" z3="2.04381017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90168784" y3="-0.20227674" z3="1.8367166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.12803551" y3="-1.70403135" z3="1.32104866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29908872" y3="-1.5087793" z3="3.45331425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28358308" y3="-1.07633609" z3="3.51500083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19210932" y3="-2.59073975" z3="3.65032641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16340532" y3="-0.89489668" z3="4.56627155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14991597" y3="-1.39061452" z3="4.59307155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31618256" y3="0.18093728" z3="4.37082776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5111399" y3="-1.08831374" z3="5.9052031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86020377" y3="-0.21142012" z3="7.61837251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12055594" y3="-0.96606823" z3="8.37922419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67684402" y3="0.73483209" z3="8.1593835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57143015" y3="-0.6196938" z3="6.89227461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36694128" y3="0.1079534" z3="6.08523464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73702876" y3="-1.5957235" z3="6.39949167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65530467" y3="-0.71034148" z3="7.80247273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84383858" y3="0.27868095" z3="8.26497367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54233021" y3="-0.92757716" z3="7.17749866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55605345" y3="-1.76966017" z3="8.90202128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29907663" y3="-2.74291469" z3="8.44294971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27751673" y3="-1.52600097" z3="9.58486287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84256852" y3="-1.90830804" z3="9.71193744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74236897" y3="-2.67470205" z3="10.49944654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69098167" y3="-2.19778732" z3="9.06648252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10866529" y3="-0.95475367" z3="10.20255046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52053071" y3="-2.2883955" z3="6.38693008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86675248" y3="-2.15790274" z3="7.45494663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02135537" y3="-0.02532066" z3="6.66779023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10099765" y3="0.96133373" z3="6.20101875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0296144" y3="2.71984597" z3="7.13329299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97361446" y3="3.04006798" z3="7.18258118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64331837" y3="3.61296543" z3="6.92584211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13616275" y3="2.03983684" z3="6.2709542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46901232" y3="2.05492693" z3="8.43552028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4651477" y3="2.80795227" z3="9.24315554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52001419" y3="1.72423959" z3="8.33815106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61749908" y3="0.87076245" z3="8.89574056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99753652" y3="0.50854621" z3="9.86815722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5747763" y3="1.17702751" z3="9.08185664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66937732" y3="-0.34667303" z3="7.9856995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37753264" y3="-1.48612173" z3="8.46775759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47847761" y3="-0.29813031" z3="7.22140343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.223,-1.9174,1.7981;-5.526,-1.8041,.7432;-6.0087,-1.4502,2.4174;-5.2107,-2.9973,2.0311;-3.8529,-1.2881,2.0438;-3.9017,-.2023,1.8367;-3.128,-1.704,1.321;-3.2991,-1.5088,3.4533;-2.2836,-1.0763,3.515;-3.1921,-2.5907,3.6503;-4.1634,-.8949,4.5663;-5.1499,-1.3906,4.5931;-4.3162,.1809,4.3708;-3.5111,-1.0883,5.9052;-1.8602,-.2114,7.6184;-2.1206,-.9661,8.3792;-1.6768,.7348,8.1594;-.5714,-.6197,6.8923;-.3669,.108,6.0852;-.737,-1.5957,6.3995;.6553,-.7103,7.8025;.8438,.2787,8.265;1.5423,-.9276,7.1775;.5561,-1.7697,8.902;.2991,-2.7429,8.4429;-.2775,-1.526,9.5849;1.8426,-1.9083,9.7119;1.7424,-2.6747,10.4994;2.691,-2.1978,9.0665;2.1087,-.9548,10.2026;-3.5205,-2.2884,6.3869;-3.8668,-2.1579,7.4549;-3.0214,-.0253,6.6678;-3.101,.9613,6.201;-5.0296,2.7198,7.1333;-3.9736,3.0401,7.1826;-5.6433,3.613,6.9258;-5.1362,2.0398,6.271;-5.469,2.0549,8.4355;-5.4651,2.808,9.2432;-6.52,1.7242,8.3382;-4.6175,.8708,8.8957;-4.9975,.5085,9.8682;-3.5748,1.177,9.0819;-4.6694,-.3467,7.9857;-4.3775,-1.4861,8.4678;-5.4785,-.2981,7.2214;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261667296774</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">0.000783938837 0.000150080396 0.033630653062 0.008424892563</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="135">-0.122095993 -0.000077561 0.000178549 0.000332494 0.000681560 0.001275541 0.002183717 0.002688528 0.003179246 0.004628458 0.005548954 0.005752963 0.007308587 0.007420496 0.008076774 0.008319810 0.009390484 0.010946801 0.011545677 0.012316621 0.013754200 0.014931309 0.016623217 0.019592189 0.021126312 0.021946836 0.024397169 0.025933371 0.028210079 0.036655130 0.039111219 0.040855100 0.042274888 0.044190277 0.045220644 0.047906205 0.050588593 0.052095743 0.053174209 0.054051799 0.055120245 0.055487555 0.056570673 0.058391217 0.058837080 0.063842289 0.067044859 0.069493473 0.072692890 0.073909756 0.074579481 0.076008793 0.079722973 0.081309424 0.082274502 0.086415641 0.091458071 0.094006668 0.095197906 0.103324364 0.109466641 0.111069002 0.111610267 0.114440234 0.115226041 0.117261584 0.119564840 0.121274145 0.123718299 0.127775103 0.131460887 0.136088960 0.139733540 0.142012060 0.151186576 0.161578241 0.167577119 0.176911039 0.180142568 0.184975223 0.192592607 0.195538794 0.199935511 0.207144830 0.213606623 0.218879602 0.229562668 0.231778024 0.245809466 0.263829663 0.281488405 0.298511878 0.310142971 0.330056847 0.362964578 0.390097040 0.405382901 0.448512124 0.513585526 0.536601203 0.556295128 0.623076118 0.631620127 0.636493871 0.690270422 0.759182882 0.764958464 0.772991344 0.778486096 0.789408721 0.792412178 0.797457135 0.807414006 0.821235839 0.839386060 0.840037928 0.843683858 0.850161296 0.858721640 0.867861379 0.880540297 0.884819468 0.895660931 0.905479407 0.917807344 0.924660964 0.926608941 0.941673442 0.951528308 0.974850391 1.017414768 1.038838120 1.078689693 1.097312050 1.292158268</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="-5.24191215" y3="-1.90514464" z3="1.80417855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54796097" y3="-1.79286601" z3="0.75016603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01843712" y3="-1.42318953" z3="2.4240378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24434167" y3="-2.98423604" z3="2.04309742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86186174" y3="-1.29382745" z3="2.04101865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.89684817" y3="-0.20811109" z3="1.82978274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.14670919" y3="-1.72266412" z3="1.31597895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30416885" y3="-1.51667724" z3="3.44860028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28324936" y3="-1.09598943" z3="3.50398739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.20906692" y3="-2.59919152" z3="3.64879376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.15656043" y3="-0.88950086" z3="4.56321042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14850266" y3="-1.37426471" z3="4.59479073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29854661" y3="0.18729794" z3="4.36569991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50181172" y3="-1.08702633" z3="5.9006411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85564036" y3="-0.21407552" z3="7.62013903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11703779" y3="-0.97314664" z3="8.37631222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67568783" y3="0.72977725" z3="8.16659739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56373513" y3="-0.61591788" z3="6.89620335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.35911537" y3="0.11511884" z3="6.09246623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72498104" y3="-1.59069307" z3="6.39927493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.66034963" y3="-0.70587768" z3="7.80982478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84456793" y3="0.28221483" z3="8.27568794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54939313" y3="-0.91879631" z3="7.18693589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56004432" y3="-1.76847638" z3="8.90584576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30952554" y3="-2.74159607" z3="8.44299805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27830656" y3="-1.53004921" z3="9.58477795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84250558" y3="-1.90362922" z3="9.72327635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7391905" y3="-2.66974498" z3="10.5111943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69639422" y3="-2.19151042" z3="9.08335903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10256988" y3="-0.94897663" z3="10.21532425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50943431" y3="-2.28867849" z3="6.37928981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86056151" y3="-2.16008809" z3="7.44755701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01380318" y3="-0.02596362" z3="6.666277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09383432" y3="0.96310097" z3="6.20346498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02975109" y3="2.71777784" z3="7.13009802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97451547" y3="3.04010605" z3="7.18428035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6436805" y3="3.61127198" z3="6.924039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13200846" y3="2.04139686" z3="6.26318289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47182535" y3="2.04682112" z3="8.42925846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.47319091" y3="2.79794229" z3="9.23900067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52136081" y3="1.71287233" z3="8.32781866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61756101" y3="0.86449007" z3="8.88958981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99692646" y3="0.50201907" z3="9.8612666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57611641" y3="1.17338909" z3="9.07622225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66607972" y3="-0.35159269" z3="7.97883659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37422816" y3="-1.49233658" z3="8.45900629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4726655" y3="-0.30242082" z3="7.21196229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2419,-1.9051,1.8042;-5.548,-1.7929,.7502;-6.0184,-1.4232,2.424;-5.2443,-2.9842,2.0431;-3.8619,-1.2938,2.041;-3.8968,-.2081,1.8298;-3.1467,-1.7227,1.316;-3.3042,-1.5167,3.4486;-2.2832,-1.096,3.504;-3.2091,-2.5992,3.6488;-4.1566,-.8895,4.5632;-5.1485,-1.3743,4.5948;-4.2985,.1873,4.3657;-3.5018,-1.087,5.9006;-1.8556,-.2141,7.6201;-2.117,-.9731,8.3763;-1.6757,.7298,8.1666;-.5637,-.6159,6.8962;-.3591,.1151,6.0925;-.725,-1.5907,6.3993;.6603,-.7059,7.8098;.8446,.2822,8.2757;1.5494,-.9188,7.1869;.56,-1.7685,8.9058;.3095,-2.7416,8.443;-.2783,-1.53,9.5848;1.8425,-1.9036,9.7233;1.7392,-2.6697,10.5112;2.6964,-2.1915,9.0834;2.1026,-.949,10.2153;-3.5094,-2.2887,6.3793;-3.8606,-2.1601,7.4476;-3.0138,-.026,6.6663;-3.0938,.9631,6.2035;-5.0298,2.7178,7.1301;-3.9745,3.0401,7.1843;-5.6437,3.6113,6.924;-5.132,2.0414,6.2632;-5.4718,2.0468,8.4293;-5.4732,2.7979,9.239;-6.5214,1.7129,8.3278;-4.6176,.8645,8.8896;-4.9969,.502,9.8613;-3.5761,1.1734,9.0762;-4.6661,-.3516,7.9788;-4.3742,-1.4923,8.459;-5.4727,-.3024,7.212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261664186043</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">0.000847085277 0.000186481196 0.033378521933 0.008376091450</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="135">-0.122096232 -0.000032934 0.000098135 0.000313205 0.000691256 0.001276363 0.002185821 0.002692913 0.003228843 0.004626645 0.005549045 0.005745304 0.007307393 0.007442429 0.008068533 0.008351451 0.009404937 0.010943287 0.011540336 0.012301579 0.013753316 0.014927987 0.016621328 0.019587768 0.021138679 0.021940599 0.024399465 0.025933698 0.028220512 0.036664345 0.039121854 0.040854879 0.042277619 0.044197297 0.045221758 0.047905764 0.050606462 0.052094381 0.053173574 0.054051171 0.055119774 0.055487640 0.056570885 0.058392598 0.058855595 0.063845768 0.067043224 0.069490858 0.072691719 0.073905437 0.074579827 0.076005876 0.079721321 0.081307009 0.082275349 0.086417684 0.091460795 0.094005752 0.095201804 0.103325335 0.109466707 0.111069757 0.111615909 0.114440032 0.115227100 0.117261768 0.119562347 0.121275081 0.123720841 0.127803518 0.131461016 0.136088695 0.139732723 0.142013790 0.151186507 0.161578555 0.167577200 0.176913638 0.180152587 0.184985681 0.192606491 0.195536047 0.199934437 0.207145670 0.213605744 0.218882497 0.229559017 0.231778207 0.245810617 0.263844021 0.281494555 0.298522276 0.310144609 0.330064324 0.362973585 0.390094190 0.405470571 0.448537867 0.513586152 0.536607918 0.556307081 0.623081360 0.631640954 0.636499356 0.690269048 0.759185583 0.764970958 0.772991512 0.778487305 0.789417842 0.792413627 0.797472989 0.807414738 0.821237572 0.839389251 0.840038838 0.843686784 0.850170758 0.858722420 0.867864195 0.880543292 0.884824661 0.895677413 0.905479559 0.917820052 0.924675605 0.926611086 0.941673980 0.951529460 0.974885127 1.017415802 1.038838790 1.078703960 1.097329376 1.292267160</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="-5.22373868" y3="-1.92084592" z3="1.79802187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.5274623" y3="-1.80903857" z3="0.74326388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.0092445" y3="-1.45298458" z3="2.4168354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21096314" y3="-3.00036841" z3="2.03276904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85396879" y3="-1.290469" z3="2.04228298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.90370233" y3="-0.20503584" z3="1.83370822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.12959223" y3="-1.70679532" z3="1.31949021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29914809" y3="-1.50892477" z3="3.45169442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28395631" y3="-1.07571308" z3="3.51204853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19122331" y3="-2.59047492" z3="3.65012593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16304857" y3="-0.89425077" z3="4.5643287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14969065" y3="-1.38950195" z3="4.59111797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31554085" y3="0.18145579" z3="4.36880192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51047826" y3="-1.08815662" z3="5.9032246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86086901" y3="-0.21169162" z3="7.61744956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12125107" y3="-0.96722797" z3="8.37750582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67786176" y3="0.73412195" z3="8.1593722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57173821" y3="-0.61881661" z3="6.89155739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36748496" y3="0.10924359" z3="6.08498502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73651951" y3="-1.59474001" z3="6.39819059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6545415" y3="-0.70908766" z3="7.8021884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84262036" y3="0.27995092" z3="8.26454793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54147785" y3="-0.92627826" z3="7.17757268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55463844" y3="-1.76816534" z3="8.90166547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29841089" y3="-2.74153776" z3="8.44259592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27977041" y3="-1.5245195" z3="9.58348105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84004393" y3="-1.90618014" z3="9.71364047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.7381389" y3="-2.67122512" z3="10.50248115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68988016" y3="-2.19710971" z3="9.07013845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10520752" y3="-0.95190132" z3="10.20347974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51836184" y3="-2.28865913" z3="6.38441221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86655582" y3="-2.15832098" z3="7.45249007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02155573" y3="-0.02540485" z3="6.66620023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10177986" y3="0.96207768" z3="6.20050138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02533872" y3="2.72331894" z3="7.13824637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96856303" y3="3.04065779" z3="7.18974909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.63601981" y3="3.61939059" z3="6.934229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13297444" y3="2.04763158" z3="6.2719884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46720215" y3="2.05385251" z3="8.43781482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46385787" y3="2.8044244" z3="9.24789412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51827023" y3="1.72426359" z3="8.33829814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61683647" y3="0.86797317" z3="8.89584238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99667974" y3="0.50562819" z3="9.86766101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57397962" y3="1.17276873" z3="9.08194806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67008655" y3="-0.3478362" z3="7.98468906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37828304" y3="-1.4885394" z3="8.46458892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47884573" y3="-0.29762079" z3="7.22023307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2237,-1.9208,1.798;-5.5275,-1.809,.7433;-6.0092,-1.453,2.4168;-5.211,-3.0004,2.0328;-3.854,-1.2905,2.0423;-3.9037,-.205,1.8337;-3.1296,-1.7068,1.3195;-3.2991,-1.5089,3.4517;-2.284,-1.0757,3.512;-3.1912,-2.5905,3.6501;-4.163,-.8943,4.5643;-5.1497,-1.3895,4.5911;-4.3155,.1815,4.3688;-3.5105,-1.0882,5.9032;-1.8609,-.2117,7.6174;-2.1213,-.9672,8.3775;-1.6779,.7341,8.1594;-.5717,-.6188,6.8916;-.3675,.1092,6.085;-.7365,-1.5947,6.3982;.6545,-.7091,7.8022;.8426,.28,8.2645;1.5415,-.9263,7.1776;.5546,-1.7682,8.9017;.2984,-2.7415,8.4426;-.2798,-1.5245,9.5835;1.84,-1.9062,9.7136;1.7381,-2.6712,10.5025;2.6899,-2.1971,9.0701;2.1052,-.9519,10.2035;-3.5184,-2.2887,6.3844;-3.8666,-2.1583,7.4525;-3.0216,-.0254,6.6662;-3.1018,.9621,6.2005;-5.0253,2.7233,7.1382;-3.9686,3.0407,7.1897;-5.636,3.6194,6.9342;-5.133,2.0476,6.272;-5.4672,2.0539,8.4378;-5.4639,2.8044,9.2479;-6.5183,1.7243,8.3383;-4.6168,.868,8.8958;-4.9967,.5056,9.8677;-3.574,1.1728,9.0819;-4.6701,-.3478,7.9847;-4.3783,-1.4885,8.4646;-5.4788,-.2976,7.2202;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261668590163</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">0.000367536777 0.000066701614 0.026866116723 0.008391890844</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="135">-0.122107685 -0.000258448 0.000103423 0.000308697 0.000696704 0.001263118 0.002198647 0.002701104 0.003300797 0.004621814 0.005528344 0.005757805 0.007311251 0.007461832 0.008064223 0.008304329 0.009437982 0.010965547 0.011505798 0.012273733 0.013754307 0.014933494 0.016619329 0.019584677 0.021147304 0.021948690 0.024382312 0.025930098 0.028231842 0.036668973 0.039149538 0.040856281 0.042291231 0.044196161 0.045229550 0.047912433 0.050631101 0.052093608 0.053174929 0.054051280 0.055118929 0.055489723 0.056572934 0.058394707 0.058876413 0.063847575 0.067041481 0.069493166 0.072702599 0.073907660 0.074581325 0.076014688 0.079722107 0.081298536 0.082272990 0.086423469 0.091461971 0.094008657 0.095202965 0.103331111 0.109470479 0.111072647 0.111622589 0.114440850 0.115226303 0.117258097 0.119566334 0.121276653 0.123724718 0.127814015 0.131461853 0.136087917 0.139734411 0.142015779 0.151188070 0.161578750 0.167577553 0.176899260 0.180173248 0.184997588 0.192624180 0.195551188 0.199937613 0.207148840 0.213602259 0.218896015 0.229565071 0.231785802 0.245818200 0.263857205 0.281451696 0.298527385 0.310162618 0.330042349 0.362986147 0.390085751 0.405548493 0.448557257 0.513585610 0.536611317 0.556312166 0.623082924 0.631669418 0.636501505 0.690270575 0.759188399 0.764978055 0.772991438 0.778488057 0.789422212 0.792416888 0.797484229 0.807415247 0.821240453 0.839391172 0.840040987 0.843689309 0.850175546 0.858723505 0.867867132 0.880552757 0.884821304 0.895685668 0.905479380 0.917826409 0.924678927 0.926612718 0.941675898 0.951523656 0.974892311 1.017405502 1.038841020 1.078713811 1.097408963 1.292392249</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="-5.23354196" y3="-1.92817512" z3="1.79906906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.53965782" y3="-1.82517748" z3="0.74391887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01632192" y3="-1.45359635" z3="2.41598637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.22213762" y3="-3.00555842" z3="2.04314304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86189753" y3="-1.29832693" z3="2.03437254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91078896" y3="-0.2140089" z3="1.82007691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.14115127" y3="-1.71988314" z3="1.31112392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30161318" y3="-1.5105652" z3="3.44270982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28585999" y3="-1.07805869" z3="3.49712808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19405043" y3="-2.59127049" z3="3.64561314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16025153" y3="-0.8906251" z3="4.55635591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14887681" y3="-1.38179928" z3="4.5858103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30884669" y3="0.18552545" z3="4.35984373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50713545" y3="-1.08614413" z3="5.89477613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86209253" y3="-0.21052928" z3="7.61439989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12329511" y3="-0.96658747" z3="8.37358211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68139017" y3="0.73530051" z3="8.15693743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57059056" y3="-0.61616011" z3="6.89182471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3649438" y3="0.11221239" z3="6.08565084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73256332" y3="-1.59241639" z3="6.39825275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65321511" y3="-0.70420807" z3="7.80626801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83817239" y3="0.28545675" z3="8.26879682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54275302" y3="-0.92013751" z3="7.18449814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55222611" y3="-1.76298882" z3="8.90602747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30104127" y3="-2.73740571" z3="8.44618349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2853964" y3="-1.52175063" z3="9.58455549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83510461" y3="-1.89647619" z3="9.72198524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73452293" y3="-2.66341511" z3="10.50849673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68713037" y3="-2.18221589" z3="9.08031237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09495106" y3="-0.94201948" z3="10.21399517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51401415" y3="-2.28774198" z3="6.37274364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86534086" y3="-2.16167747" z3="7.43998475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02119159" y3="-0.02436761" z3="6.6614536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10173012" y3="0.96319325" z3="6.19701635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0052922" y3="2.7300818" z3="7.15298991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94655854" y3="3.03990194" z3="7.21486839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.60915369" y3="3.63193683" z3="6.95390297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11192624" y3="2.06340523" z3="6.280212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46031056" y3="2.05105543" z3="8.44264405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45952417" y3="2.79392833" z3="9.25968821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51239067" y3="1.72753617" z3="8.33149621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61966977" y3="0.85701815" z3="8.89702071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00928692" y3="0.48798185" z3="9.86334048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57613503" y3="1.15457401" z3="9.0943118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67156069" y3="-0.35289534" z3="7.9772223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38082731" y3="-1.49536923" z3="8.45254824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47928537" y3="-0.29821928" z3="7.21221375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2335,-1.9282,1.7991;-5.5397,-1.8252,.7439;-6.0163,-1.4536,2.416;-5.2221,-3.0056,2.0431;-3.8619,-1.2983,2.0344;-3.9108,-.214,1.8201;-3.1412,-1.7199,1.3111;-3.3016,-1.5106,3.4427;-2.2859,-1.0781,3.4971;-3.1941,-2.5913,3.6456;-4.1603,-.8906,4.5564;-5.1489,-1.3818,4.5858;-4.3088,.1855,4.3598;-3.5071,-1.0861,5.8948;-1.8621,-.2105,7.6144;-2.1233,-.9666,8.3736;-1.6814,.7353,8.1569;-.5706,-.6162,6.8918;-.3649,.1122,6.0857;-.7326,-1.5924,6.3983;.6532,-.7042,7.8063;.8382,.2855,8.2688;1.5428,-.9201,7.1845;.5522,-1.763,8.906;.301,-2.7374,8.4462;-.2854,-1.5218,9.5846;1.8351,-1.8965,9.722;1.7345,-2.6634,10.5085;2.6871,-2.1822,9.0803;2.095,-.942,10.214;-3.514,-2.2877,6.3727;-3.8653,-2.1617,7.44;-3.0212,-.0244,6.6615;-3.1017,.9632,6.197;-5.0053,2.7301,7.153;-3.9466,3.0399,7.2149;-5.6092,3.6319,6.9539;-5.1119,2.0634,6.2802;-5.4603,2.0511,8.4426;-5.4595,2.7939,9.2597;-6.5124,1.7275,8.3315;-4.6197,.857,8.897;-5.0093,.488,9.8633;-3.5761,1.1546,9.0943;-4.6716,-.3529,7.9772;-4.3808,-1.4954,8.4525;-5.4793,-.2982,7.2122;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261663758148</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">0.000951824168 0.000204312956 0.026944636552 0.008395855513</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="135">-0.122110338 0.000016970 0.000105685 0.000266116 0.000692682 0.001253242 0.002196006 0.002703858 0.003334605 0.004619517 0.005520846 0.005753559 0.007308824 0.007467712 0.008060111 0.008299119 0.009432353 0.010925615 0.011442686 0.012197573 0.013758491 0.014919988 0.016617126 0.019584815 0.021173835 0.021950050 0.024379880 0.025922018 0.028222911 0.036681966 0.039157823 0.040855504 0.042298426 0.044200144 0.045230678 0.047914891 0.050662923 0.052093540 0.053175156 0.054050656 0.055118327 0.055489610 0.056572452 0.058383732 0.058904755 0.063848993 0.067042454 0.069491284 0.072706723 0.073911013 0.074581875 0.076032854 0.079720827 0.081294495 0.082269700 0.086411847 0.091465280 0.093996340 0.095210979 0.103331951 0.109478069 0.111074824 0.111631198 0.114441033 0.115226986 0.117255317 0.119568420 0.121277748 0.123731080 0.127845645 0.131461704 0.136088337 0.139734513 0.142018007 0.151188614 0.161578138 0.167577920 0.176886578 0.180194909 0.185017276 0.192646760 0.195554218 0.199939862 0.207154571 0.213599873 0.218901463 0.229563332 0.231788634 0.245824423 0.263911445 0.281390888 0.298541568 0.310163423 0.330019371 0.363005370 0.390088464 0.405601755 0.448573240 0.513587210 0.536623053 0.556328184 0.623110193 0.631735406 0.636519831 0.690269850 0.759188382 0.765008370 0.772991320 0.778485692 0.789426055 0.792420003 0.797513674 0.807417417 0.821241384 0.839392584 0.840042650 0.843694005 0.850193070 0.858723497 0.867862286 0.880554435 0.884817644 0.895692823 0.905478602 0.917869373 0.924675941 0.926613120 0.941675578 0.951509263 0.974890585 1.017417531 1.038842065 1.078733671 1.097488027 1.292617048</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="-5.21723074" y3="-1.93025153" z3="1.79529957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.52087567" y3="-1.82039671" z3="0.74027153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00737458" y3="-1.46977305" z3="2.41380655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19519298" y3="-3.00993195" z3="2.0292598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85320939" y3="-1.28790033" z3="2.0414138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91227073" y3="-0.20261902" z3="1.83408068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.12462246" y3="-1.69728303" z3="1.31875996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29770054" y3="-1.50333836" z3="3.45103328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28597686" y3="-1.06212157" z3="3.51262469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18142089" y3="-2.58432431" z3="3.64820393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16711081" y3="-0.89669001" z3="4.56399156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1507967" y3="-1.39790007" z3="4.58840111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32550264" y3="0.17868016" z3="4.37081805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51506855" y3="-1.09003968" z3="5.90319421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86433661" y3="-0.21293715" z3="7.61607717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12434616" y3="-0.96791975" z3="8.37682223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68087335" y3="0.73326524" z3="8.15718372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57576673" y3="-0.62069567" z3="6.88960865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.372327" y3="0.10640574" z3="6.08192729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74075493" y3="-1.59728649" z3="6.39764517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65128951" y3="-0.70938182" z3="7.79938773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83981557" y3="0.28052614" z3="8.25976426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53776433" y3="-0.92779561" z3="7.17445704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55226884" y3="-1.76634097" z3="8.90101762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29510196" y3="-2.7404906" z3="8.44411631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28115846" y3="-1.52110148" z3="9.58343609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83870233" y3="-1.90329689" z3="9.71155707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73763859" y3="-2.66691676" z3="10.50185366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68740795" y3="-2.19560296" z3="9.06732138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10498977" y3="-0.94825593" z3="10.19924293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52328115" y3="-2.29027448" z3="6.38488955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87114076" y3="-2.15960406" z3="7.45273372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02567587" y3="-0.02702535" z3="6.66568316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10562401" y3="0.95996697" z3="6.19908115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01526716" y3="2.72770631" z3="7.14426858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95694341" y3="3.0396085" z3="7.19836812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62120551" y3="3.62742358" z3="6.94217408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12503321" y3="2.05516829" z3="6.27591897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46232121" y3="2.05668625" z3="8.44111045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45798672" y3="2.80528007" z3="9.25292219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5143675" y3="1.73120373" z3="8.33855333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61730001" y3="0.8667334" z3="8.89829552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00024443" y3="0.50425631" z3="9.86900923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57353209" y3="1.16707362" z3="9.08679924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67319509" y3="-0.34809863" z3="7.98576888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38276839" y3="-1.48906695" z3="8.46509667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48265959" y3="-0.29598586" z3="7.22210196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2172,-1.9303,1.7953;-5.5209,-1.8204,.7403;-6.0074,-1.4698,2.4138;-5.1952,-3.0099,2.0293;-3.8532,-1.2879,2.0414;-3.9123,-.2026,1.8341;-3.1246,-1.6973,1.3188;-3.2977,-1.5033,3.451;-2.286,-1.0621,3.5126;-3.1814,-2.5843,3.6482;-4.1671,-.8967,4.564;-5.1508,-1.3979,4.5884;-4.3255,.1787,4.3708;-3.5151,-1.09,5.9032;-1.8643,-.2129,7.6161;-2.1243,-.9679,8.3768;-1.6809,.7333,8.1572;-.5758,-.6207,6.8896;-.3723,.1064,6.0819;-.7408,-1.5973,6.3976;.6513,-.7094,7.7994;.8398,.2805,8.2598;1.5378,-.9278,7.1745;.5523,-1.7663,8.901;.2951,-2.7405,8.4441;-.2812,-1.5211,9.5834;1.8387,-1.9033,9.7116;1.7376,-2.6669,10.5019;2.6874,-2.1956,9.0673;2.105,-.9483,10.1992;-3.5233,-2.2903,6.3849;-3.8711,-2.1596,7.4527;-3.0257,-.027,6.6657;-3.1056,.96,6.1991;-5.0153,2.7277,7.1443;-3.9569,3.0396,7.1984;-5.6212,3.6274,6.9422;-5.125,2.0552,6.2759;-5.4623,2.0567,8.4411;-5.458,2.8053,9.2529;-6.5144,1.7312,8.3386;-4.6173,.8667,8.8983;-5.0002,.5043,9.869;-3.5735,1.1671,9.0868;-4.6732,-.3481,7.9858;-4.3828,-1.4891,8.4651;-5.4827,-.296,7.2221;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261669467794</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">0.000444845974 0.000072555185 0.029797267922 0.008385247815</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="135">-0.122116754 0.000033152 0.000148873 0.000204052 0.000617326 0.001239515 0.002180708 0.002693840 0.003345743 0.004592374 0.005482186 0.005727523 0.007285827 0.007400295 0.008017784 0.008099135 0.009404879 0.010553766 0.011174896 0.012038192 0.013751020 0.014858703 0.016600337 0.019568802 0.021165137 0.021953604 0.024346555 0.025865984 0.028189346 0.036681631 0.039162095 0.040854630 0.042309048 0.044198623 0.045231229 0.047916358 0.050688208 0.052088532 0.053176078 0.054044416 0.055119811 0.055486468 0.056564372 0.058331260 0.058912051 0.063848769 0.067039990 0.069490157 0.072697829 0.073914973 0.074584255 0.076029083 0.079722206 0.081281428 0.082257154 0.086357425 0.091465506 0.093907551 0.095203285 0.103333648 0.109475353 0.111077810 0.111633824 0.114434196 0.115220456 0.117243636 0.119558537 0.121269946 0.123730394 0.127858380 0.131459229 0.136086918 0.139735501 0.142017873 0.151186281 0.161571253 0.167578352 0.176823325 0.180202901 0.185022704 0.192655842 0.195503161 0.199921037 0.207153766 0.213553723 0.218913819 0.229568506 0.231773793 0.245821438 0.263876297 0.281078327 0.298522241 0.310145813 0.329899936 0.363005385 0.390085814 0.405595206 0.448571785 0.513585149 0.536621521 0.556313311 0.623106785 0.631742478 0.636520445 0.690256107 0.759175933 0.765008168 0.772990831 0.778463973 0.789420126 0.792420881 0.797518205 0.807417508 0.821231618 0.839393957 0.840040961 0.843697114 0.850191652 0.858724076 0.867788286 0.880556044 0.884772690 0.895690967 0.905475897 0.917858707 0.924638943 0.926612535 0.941656979 0.951329113 0.974774139 1.017256274 1.038811100 1.078724002 1.097504708 1.292633525</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.20180848" y3="-1.93387717" z3="1.79124959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.50333479" y3="-1.81922891" z3="0.73605749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00040854" y3="-1.48969638" z3="2.41122325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.16539572" y3="-3.01519733" z3="2.01595162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84735711" y3="-1.27495669" z3="2.04722508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92004035" y3="-0.18894562" z3="1.84748801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.11041648" y3="-1.66941599" z3="1.32450394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29475697" y3="-1.49289103" z3="3.45765437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28848028" y3="-1.04008372" z3="3.52613971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.16640541" y3="-2.57382946" z3="3.64815572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17571518" y3="-0.90328718" z3="4.57104407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15340016" y3="-1.4163497" z3="4.58971995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34589315" y3="0.17133693" z3="4.3829317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52461452" y3="-1.09535863" z3="5.9107871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86767333" y3="-0.2175382" z3="7.61733569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12682172" y3="-0.97071761" z3="8.38013068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68145909" y3="0.72931746" z3="8.15629346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58160443" y3="-0.62836571" z3="6.88798766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38027299" y3="0.09636186" z3="6.07752884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7487113" y3="-1.60622557" z3="6.39913955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.64862659" y3="-0.71527934" z3="7.79371056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8396701" y3="0.27596224" z3="8.25021182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53261777" y3="-0.93637987" z3="7.16609916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55317481" y3="-1.76867603" z3="8.89905895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29189036" y3="-2.74377988" z3="8.44633618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27618469" y3="-1.5197022" z3="9.58513034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84376876" y3="-1.90553341" z3="9.70274806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74598946" y3="-2.6664448" z3="10.4957686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68786507" y3="-2.20147987" z3="9.05443464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1147778" y3="-0.94947768" z3="10.18588401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53568824" y3="-2.29432474" z3="6.3956903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87895941" y3="-2.15990109" z3="7.46371335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03093856" y3="-0.03148622" z3="6.66924109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10898186" y3="0.95411808" z3="6.19957383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01795628" y3="2.72652088" z3="7.13631977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95927772" y3="3.03819725" z3="7.18525781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62406906" y3="3.62535545" z3="6.9307775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.13093301" y3="2.04892501" z3="6.27236149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46162311" y3="2.06329648" z3="8.43851212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45362087" y3="2.81640824" z3="9.2462527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51454065" y3="1.73871186" z3="8.34091105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61703946" y3="0.87460465" z3="8.89993555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99886752" y3="0.51687267" z3="9.87313836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57242112" y3="1.17478001" z3="9.08531425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67634496" y3="-0.34442236" z3="7.99304459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38640008" y3="-1.48411285" z3="8.47623331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48744815" y3="-0.29446652" z3="7.23114498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2018,-1.9339,1.7912;-5.5033,-1.8192,.7361;-6.0004,-1.4897,2.4112;-5.1654,-3.0152,2.016;-3.8474,-1.275,2.0472;-3.92,-.1889,1.8475;-3.1104,-1.6694,1.3245;-3.2948,-1.4929,3.4577;-2.2885,-1.0401,3.5261;-3.1664,-2.5738,3.6482;-4.1757,-.9033,4.571;-5.1534,-1.4163,4.5897;-4.3459,.1713,4.3829;-3.5246,-1.0954,5.9108;-1.8677,-.2175,7.6173;-2.1268,-.9707,8.3801;-1.6815,.7293,8.1563;-.5816,-.6284,6.888;-.3803,.0964,6.0775;-.7487,-1.6062,6.3991;.6486,-.7153,7.7937;.8397,.276,8.2502;1.5326,-.9364,7.1661;.5532,-1.7687,8.8991;.2919,-2.7438,8.4463;-.2762,-1.5197,9.5851;1.8438,-1.9055,9.7027;1.746,-2.6664,10.4958;2.6879,-2.2015,9.0544;2.1148,-.9495,10.1859;-3.5357,-2.2943,6.3957;-3.879,-2.1599,7.4637;-3.0309,-.0315,6.6692;-3.109,.9541,6.1996;-5.018,2.7265,7.1363;-3.9593,3.0382,7.1853;-5.6241,3.6254,6.9308;-5.1309,2.0489,6.2724;-5.4616,2.0633,8.4385;-5.4536,2.8164,9.2463;-6.5145,1.7387,8.3409;-4.617,.8746,8.8999;-4.9989,.5169,9.8731;-3.5724,1.1748,9.0853;-4.6763,-.3444,7.993;-4.3864,-1.4841,8.4762;-5.4874,-.2945,7.2311;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261670470276</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">0.000492131059 0.000103862948 0.014250433794 0.003789270118</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="135">-0.122119012 0.000064884 0.000152506 0.000275261 0.000562795 0.001228256 0.002159115 0.002681728 0.003343367 0.004586212 0.005473864 0.005704323 0.007254899 0.007390315 0.007948493 0.008070606 0.009341487 0.010340979 0.011151905 0.012016203 0.013750232 0.014843639 0.016597012 0.019566117 0.021167264 0.021952790 0.024336139 0.025842668 0.028165294 0.036687798 0.039165838 0.040854113 0.042316434 0.044196329 0.045232583 0.047918329 0.050689066 0.052085040 0.053179143 0.054043553 0.055121834 0.055484906 0.056560580 0.058308867 0.058921147 0.063846659 0.067039657 0.069486238 0.072684962 0.073917413 0.074585296 0.076031708 0.079726021 0.081277995 0.082255801 0.086329402 0.091466711 0.093870962 0.095203791 0.103334978 0.109475174 0.111077099 0.111633070 0.114432632 0.115220158 0.117238852 0.119552100 0.121268817 0.123729915 0.127859797 0.131456833 0.136086086 0.139737131 0.142019112 0.151186320 0.161568131 0.167578649 0.176800386 0.180202286 0.185024800 0.192650737 0.195439722 0.199907737 0.207153804 0.213539538 0.218912734 0.229563999 0.231766460 0.245821053 0.263873597 0.280976472 0.298515510 0.310144874 0.329863841 0.363007607 0.390073387 0.405587545 0.448571712 0.513583052 0.536620697 0.556308687 0.623104797 0.631740531 0.636520606 0.690250899 0.759173608 0.765007282 0.772990756 0.778456869 0.789418157 0.792422483 0.797519372 0.807417172 0.821226836 0.839390907 0.840042364 0.843699033 0.850190799 0.858722157 0.867748427 0.880553068 0.884758800 0.895690476 0.905473242 0.917853847 0.924626818 0.926609321 0.941644819 0.951270603 0.974759449 1.017201111 1.038796047 1.078706771 1.097521695 1.292656201</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.21035608" y3="-1.92672196" z3="1.79406872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.51343963" y3="-1.81123729" z3="0.73949037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00504223" y3="-1.47757105" z3="2.41494315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.17964615" y3="-3.00784432" z3="2.01977771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85195336" y3="-1.27545283" z3="2.04688306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91913694" y3="-0.18935851" z3="1.84668645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.11905308" y3="-1.67427973" z3="1.32281903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29730101" y3="-1.49577855" z3="3.45611503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28897151" y3="-1.04768" z3="3.52238583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17352322" y3="-2.57707357" z3="3.64671054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17316305" y3="-0.90205478" z3="4.57088016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15266572" y3="-1.41121555" z3="4.59180297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33967476" y3="0.17288912" z3="4.38225281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52091962" y3="-1.09560157" z3="5.90987634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86547571" y3="-0.21939311" z3="7.61873807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12489909" y3="-0.974907" z3="8.37912051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68131675" y3="0.72625242" z3="8.16059277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57774768" y3="-0.62650182" z3="6.8903148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.376512" y3="0.10023174" z3="6.08169819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74258338" y3="-1.60359687" z3="6.39922145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65125956" y3="-0.71310057" z3="7.79766448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83993629" y3="0.277618" z3="8.25626054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53660702" y3="-0.93159538" z3="7.17108766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55572103" y3="-1.76851295" z3="8.90110019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29696426" y3="-2.74334344" z3="8.44652962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27535038" y3="-1.52208575" z3="9.58599534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84500049" y3="-1.90432628" z3="9.70726539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74649342" y3="-2.66585657" z3="10.49981342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69108488" y3="-2.19880721" z3="9.06061291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11368685" y3="-0.94822332" z3="10.19154411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53216913" y3="-2.29492555" z3="6.39387797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87701983" y3="-2.16104777" z3="7.46188209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02745826" y3="-0.03247541" z3="6.66941928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10515635" y3="0.95374696" z3="6.20081956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01834971" y3="2.7233045" z3="7.13182872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96023261" y3="3.03643573" z3="7.18203036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62539978" y3="3.62109386" z3="6.92461562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12902327" y3="2.04490698" z3="6.26823387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46296262" y3="2.06047235" z3="8.43378568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4570099" y3="2.81413508" z3="9.24094832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51528408" y3="1.73455949" z3="8.33507121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61747327" y3="0.87299554" z3="8.89683823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.99959516" y3="0.5157281" z3="9.86980398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57351461" y3="1.17435268" z3="9.08266889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67477877" y3="-0.346287" z3="7.99031851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38534981" y3="-1.485882" z3="8.47393835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48472932" y3="-0.29664758" z3="7.22701958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2104,-1.9267,1.7941;-5.5134,-1.8112,.7395;-6.005,-1.4776,2.4149;-5.1796,-3.0078,2.0198;-3.852,-1.2755,2.0469;-3.9191,-.1894,1.8467;-3.1191,-1.6743,1.3228;-3.2973,-1.4958,3.4561;-2.289,-1.0477,3.5224;-3.1735,-2.5771,3.6467;-4.1732,-.9021,4.5709;-5.1527,-1.4112,4.5918;-4.3397,.1729,4.3823;-3.5209,-1.0956,5.9099;-1.8655,-.2194,7.6187;-2.1249,-.9749,8.3791;-1.6813,.7263,8.1606;-.5777,-.6265,6.8903;-.3765,.1002,6.0817;-.7426,-1.6036,6.3992;.6513,-.7131,7.7977;.8399,.2776,8.2563;1.5366,-.9316,7.1711;.5557,-1.7685,8.9011;.297,-2.7433,8.4465;-.2754,-1.5221,9.586;1.845,-1.9043,9.7073;1.7465,-2.6659,10.4998;2.6911,-2.1988,9.0606;2.1137,-.9482,10.1915;-3.5322,-2.2949,6.3939;-3.877,-2.161,7.4619;-3.0275,-.0325,6.6694;-3.1052,.9537,6.2008;-5.0183,2.7233,7.1318;-3.9602,3.0364,7.182;-5.6254,3.6211,6.9246;-5.129,2.0449,6.2682;-5.463,2.0605,8.4338;-5.457,2.8141,9.2409;-6.5153,1.7346,8.3351;-4.6175,.873,8.8968;-4.9996,.5157,9.8698;-3.5735,1.1744,9.0827;-4.6748,-.3463,7.9903;-4.3853,-1.4859,8.4739;-5.4847,-.2966,7.227;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261671602330</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">0.000122652707 0.000029945640 0.003673714925 0.001396215399</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003668895775 0.002445930517</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122119155 0.000066885 0.000157559 0.000253390 0.000552199 0.001224704 0.002160282 0.002674970 0.003339738 0.004579260 0.005463495 0.005700488 0.007266098 0.007382376 0.007926193 0.008068089 0.009321304 0.010292902 0.011148171 0.012008049 0.013752733 0.014839036 0.016595586 0.019563735 0.021170262 0.021952206 0.024333706 0.025839518 0.028166479 0.036687361 0.039166506 0.040854520 0.042319347 0.044197419 0.045232916 0.047918832 0.050694799 0.052083972 0.053180626 0.054043870 0.055121455 0.055484484 0.056559825 0.058307035 0.058920801 0.063848941 0.067039476 0.069485342 0.072684460 0.073917781 0.074586865 0.076029908 0.079726070 0.081277689 0.082255841 0.086325385 0.091466893 0.093867450 0.095203441 0.103335439 0.109475269 0.111077958 0.111633431 0.114432153 0.115218603 0.117238936 0.119552201 0.121266781 0.123729339 0.127861825 0.131456573 0.136085391 0.139737665 0.142018730 0.151187215 0.161567515 0.167578546 0.176792149 0.180203852 0.185023659 0.192650549 0.195443866 0.199907542 0.207155554 0.213536208 0.218913953 0.229563662 0.231758871 0.245819573 0.263869177 0.280931913 0.298512407 0.310150704 0.329839664 0.363008618 0.390073900 0.405588859 0.448572933 0.513582529 0.536619939 0.556309365 0.623106478 0.631745503 0.636520415 0.690249340 0.759172839 0.765006706 0.772990640 0.778452363 0.789418381 0.792422402 0.797520643 0.807417099 0.821226765 0.839389655 0.840042302 0.843697945 0.850190744 0.858721670 0.867747304 0.880554448 0.884752020 0.895691030 0.905471826 0.917854735 0.924615895 0.926608112 0.941644802 0.951256562 0.974753940 1.017188355 1.038790029 1.078706562 1.097523496 1.292658025</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.21320509" y3="-1.92417019" z3="1.79499445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.51711334" y3="-1.80781204" z3="0.74076567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00706723" y3="-1.47493511" z3="2.41682286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.18304605" y3="-3.00545843" z3="2.01997448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85419977" y3="-1.27387864" z3="2.04709493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9209451" y3="-0.1875727" z3="1.84787586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.12226252" y3="-1.67249685" z3="1.32197103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29836234" y3="-1.49563782" z3="3.45563225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.2899009" y3="-1.04779658" z3="3.52138243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17467311" y3="-2.57712608" z3="3.64517078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17321514" y3="-0.90270512" z3="4.57155713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15265859" y3="-1.4119073" z3="4.59302917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33989247" y3="0.17234711" z3="4.3836386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52002459" y3="-1.09673253" z3="5.91004836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86474037" y3="-0.22034801" z3="7.61917898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12418679" y3="-0.97621752" z3="8.37915219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68135867" y3="0.72518288" z3="8.16146513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57638954" y3="-0.62652439" z3="6.89131793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37507823" y3="0.10060693" z3="6.08303928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74035814" y3="-1.60355045" z3="6.39976869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65217882" y3="-0.71266377" z3="7.79934971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83998573" y3="0.27800829" z3="8.25835414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.53793678" y3="-0.93033817" z3="7.17313877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55683606" y3="-1.76853329" z3="8.90236605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29905451" y3="-2.7434065" z3="8.44732104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2747296" y3="-1.52300741" z3="9.5869241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8458308" y3="-1.90361745" z3="9.70900839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74759147" y3="-2.66539654" z3="10.50131264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69224378" y3="-2.19733938" z3="9.06259874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11371424" y3="-0.94744862" z3="10.19353613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53133934" y3="-2.29603933" z3="6.3940738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87633995" y3="-2.1620268" z3="7.46204497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02634724" y3="-0.03360645" z3="6.66942665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10394008" y3="0.95253051" z3="6.20072415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0176092" y3="2.72212438" z3="7.12913693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95956186" y3="3.03550257" z3="7.18007793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62463827" y3="3.61979632" z3="6.92117073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12753262" y3="2.04343772" z3="6.26560224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46309537" y3="2.05974304" z3="8.43104522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45786155" y3="2.81378067" z3="9.23785553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51530711" y3="1.73365058" z3="8.33164127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61784513" y3="0.87262015" z3="8.89539437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00088934" y3="0.51565948" z3="9.86819897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57402808" y3="1.17422699" z3="9.08211512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67427065" y3="-0.3471425" z3="7.98941946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38489827" y3="-1.48640573" z3="8.47377255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48394458" y3="-0.29803863" z3="7.22586205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2132,-1.9242,1.795;-5.5171,-1.8078,.7408;-6.0071,-1.4749,2.4168;-5.183,-3.0055,2.02;-3.8542,-1.2739,2.0471;-3.9209,-.1876,1.8479;-3.1223,-1.6725,1.322;-3.2984,-1.4956,3.4556;-2.2899,-1.0478,3.5214;-3.1747,-2.5771,3.6452;-4.1732,-.9027,4.5716;-5.1527,-1.4119,4.593;-4.3399,.1723,4.3836;-3.52,-1.0967,5.91;-1.8647,-.2203,7.6192;-2.1242,-.9762,8.3792;-1.6814,.7252,8.1615;-.5764,-.6265,6.8913;-.3751,.1006,6.083;-.7404,-1.6036,6.3998;.6522,-.7127,7.7993;.84,.278,8.2584;1.5379,-.9303,7.1731;.5568,-1.7685,8.9024;.2991,-2.7434,8.4473;-.2747,-1.523,9.5869;1.8458,-1.9036,9.709;1.7476,-2.6654,10.5013;2.6922,-2.1973,9.0626;2.1137,-.9474,10.1935;-3.5313,-2.296,6.3941;-3.8763,-2.162,7.462;-3.0263,-.0336,6.6694;-3.1039,.9525,6.2007;-5.0176,2.7221,7.1291;-3.9596,3.0355,7.1801;-5.6246,3.6198,6.9212;-5.1275,2.0434,6.2656;-5.4631,2.0597,8.431;-5.4579,2.8138,9.2379;-6.5153,1.7337,8.3316;-4.6178,.8726,8.8954;-5.0009,.5157,9.8682;-3.574,1.1742,9.0821;-4.6743,-.3471,7.9894;-4.3849,-1.4864,8.4738;-5.4839,-.298,7.2259;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261671948535</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">0.000102847975 0.000029375619 0.006542823801 0.002011339581</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004375389979 0.002916926652</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122119414 0.000062869 0.000151237 0.000232749 0.000565752 0.001221300 0.002161264 0.002668464 0.003337432 0.004570528 0.005453391 0.005699256 0.007265150 0.007381709 0.007910697 0.008066455 0.009296353 0.010236774 0.011146497 0.012007054 0.013752123 0.014837767 0.016594767 0.019562554 0.021171796 0.021953249 0.024332508 0.025834075 0.028164963 0.036687275 0.039168068 0.040854836 0.042320577 0.044197867 0.045232910 0.047920199 0.050695822 0.052083819 0.053180888 0.054045326 0.055121889 0.055483898 0.056559423 0.058305460 0.058921272 0.063848578 0.067039756 0.069483131 0.072683933 0.073917601 0.074587352 0.076030490 0.079725989 0.081277562 0.082255916 0.086321843 0.091466851 0.093865759 0.095203625 0.103335604 0.109475612 0.111078075 0.111633662 0.114432132 0.115217632 0.117239969 0.119552865 0.121266535 0.123729191 0.127861051 0.131455079 0.136084807 0.139738710 0.142018762 0.151187598 0.161567701 0.167578504 0.176784136 0.180204210 0.185023985 0.192650109 0.195440965 0.199907936 0.207156532 0.213533763 0.218915697 0.229564469 0.231754130 0.245820560 0.263867179 0.280905103 0.298508726 0.310154219 0.329828242 0.363010362 0.390074095 0.405589997 0.448573702 0.513582291 0.536619146 0.556309337 0.623105479 0.631746516 0.636522186 0.690248321 0.759172694 0.765004460 0.772990357 0.778449245 0.789418514 0.792422250 0.797520509 0.807417010 0.821226728 0.839388988 0.840042435 0.843697219 0.850190363 0.858720759 0.867744728 0.880554591 0.884748657 0.895692006 0.905472377 0.917854167 0.924609673 0.926607707 0.941644225 0.951245011 0.974752851 1.017175074 1.038783596 1.078706499 1.097524087 1.292663205</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.21798731" y3="-1.92046584" z3="1.79643781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.52307458" y3="-1.80320917" z3="0.74265584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01018516" y3="-1.46996543" z3="2.4194323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.18958888" y3="-3.00182801" z3="2.02110677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.85747303" y3="-1.27274044" z3="2.04684648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92267558" y3="-0.18621512" z3="1.84843153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.12733836" y3="-1.67209763" z3="1.32033148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29980444" y3="-1.49622964" z3="3.45440335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29076332" y3="-1.04957899" z3="3.51904457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17705923" y3="-2.57796953" z3="3.64297607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17250498" y3="-0.90298883" z3="4.57177104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15225342" y3="-1.41157198" z3="4.59455469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33888501" y3="0.17213901" z3="4.38416204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51799454" y3="-1.09743423" z3="5.90956314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86317013" y3="-0.22123053" z3="7.61936287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12287629" y3="-0.97774919" z3="8.37862658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68058303" y3="0.72398568" z3="8.16248133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.57400798" y3="-0.62629911" z3="6.89234131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37237764" y3="0.10136692" z3="6.0846615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73699757" y3="-1.60315041" z3="6.4001431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65374244" y3="-0.71215499" z3="7.80151819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84049375" y3="0.27845648" z3="8.26111714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.540336" y3="-0.92910772" z3="7.17616665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55787648" y3="-1.76843861" z3="8.90409133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30161233" y3="-2.74340845" z3="8.44838647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27489152" y3="-1.52385165" z3="9.58759727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84591898" y3="-1.90260483" z3="9.71247986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74720074" y3="-2.66452467" z3="10.50459996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6935103" y3="-2.19564251" z3="9.06720407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11237118" y3="-0.9462647" z3="10.19748521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5290307" y3="-2.29680498" z3="6.39344616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87471016" y3="-2.16277272" z3="7.46150405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02418471" y3="-0.03439344" z3="6.66895476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10180454" y3="0.95191154" z3="6.20053626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01775658" y3="2.72035658" z3="7.12631934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96014093" y3="3.03497" z3="7.17769177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62571498" y3="3.61713252" z3="6.91736585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12632302" y3="2.04098044" z3="6.26322922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4633642" y3="2.05826785" z3="8.42831828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45909798" y3="2.81266113" z3="9.23480601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51526641" y3="1.73134778" z3="8.32856032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61747869" y3="0.87191483" z3="8.89352916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00051347" y3="0.51524067" z3="9.86636609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57396476" y3="1.17427073" z3="9.08030379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67296977" y3="-0.34814878" z3="7.98796561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38359918" y3="-1.48734436" z3="8.47268576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48213414" y3="-0.29947839" z3="7.22378949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.218,-1.9205,1.7964;-5.5231,-1.8032,.7427;-6.0102,-1.47,2.4194;-5.1896,-3.0018,2.0211;-3.8575,-1.2727,2.0468;-3.9227,-.1862,1.8484;-3.1273,-1.6721,1.3203;-3.2998,-1.4962,3.4544;-2.2908,-1.0496,3.519;-3.1771,-2.578,3.643;-4.1725,-.903,4.5718;-5.1523,-1.4116,4.5946;-4.3389,.1721,4.3842;-3.518,-1.0974,5.9096;-1.8632,-.2212,7.6194;-2.1229,-.9777,8.3786;-1.6806,.724,8.1625;-.574,-.6263,6.8923;-.3724,.1014,6.0847;-.737,-1.6032,6.4001;.6537,-.7122,7.8015;.8405,.2785,8.2611;1.5403,-.9291,7.1762;.5579,-1.7684,8.9041;.3016,-2.7434,8.4484;-.2749,-1.5239,9.5876;1.8459,-1.9026,9.7125;1.7472,-2.6645,10.5046;2.6935,-2.1956,9.0672;2.1124,-.9463,10.1975;-3.529,-2.2968,6.3934;-3.8747,-2.1628,7.4615;-3.0242,-.0344,6.669;-3.1018,.9519,6.2005;-5.0178,2.7204,7.1263;-3.9601,3.035,7.1777;-5.6257,3.6171,6.9174;-5.1263,2.041,6.2632;-5.4634,2.0583,8.4283;-5.4591,2.8127,9.2348;-6.5153,1.7313,8.3286;-4.6175,.8719,8.8935;-5.0005,.5152,9.8664;-3.574,1.1743,9.0803;-4.673,-.3481,7.988;-4.3836,-1.4873,8.4727;-5.4821,-.2995,7.2238;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261672347813</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">0.000128161034 0.000028260837 0.009748665349 0.002899869639</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003511207613 0.002340805076</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122120074 0.000066644 0.000167190 0.000236878 0.000564986 0.001205914 0.002158247 0.002666951 0.003346680 0.004560283 0.005433934 0.005695961 0.007236845 0.007378977 0.007871975 0.008065031 0.009293357 0.010156225 0.011138887 0.011994822 0.013754660 0.014825942 0.016590934 0.019560681 0.021173087 0.021947301 0.024328435 0.025824401 0.028149340 0.036686315 0.039169971 0.040854904 0.042320638 0.044198485 0.045233132 0.047917616 0.050698666 0.052080958 0.053179931 0.054045835 0.055123027 0.055481881 0.056557025 0.058299321 0.058918646 0.063843749 0.067037394 0.069478699 0.072678830 0.073916716 0.074587478 0.076016840 0.079724473 0.081277249 0.082256745 0.086316593 0.091466223 0.093859634 0.095203078 0.103335977 0.109470436 0.111076134 0.111633758 0.114429654 0.115216840 0.117235903 0.119549770 0.121266373 0.123728544 0.127862137 0.131447491 0.136084707 0.139739174 0.142018558 0.151187898 0.161564361 0.167578501 0.176771642 0.180206094 0.185022227 0.192650041 0.195408740 0.199905868 0.207158632 0.213517498 0.218915426 0.229565047 0.231752839 0.245817648 0.263860857 0.280889541 0.298506592 0.310153010 0.329822413 0.363006027 0.390075121 0.405589294 0.448573241 0.513582550 0.536618738 0.556310830 0.623105913 0.631752394 0.636521016 0.690246571 0.759172430 0.765002553 0.772990016 0.778445516 0.789418171 0.792421621 0.797520958 0.807416444 0.821225574 0.839388493 0.840041689 0.843697291 0.850190224 0.858719348 0.867732036 0.880548765 0.884747268 0.895690090 0.905470277 0.917853288 0.924601693 0.926608043 0.941644252 0.951228794 0.974748323 1.017149289 1.038776386 1.078697371 1.097513468 1.292667380</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.2253202" y3="-1.91733942" z3="1.79849537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.53257333" y3="-1.80000098" z3="0.7453496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01496882" y3="-1.46429054" z3="2.4229105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19933754" y3="-2.99863746" z3="2.02384474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86258857" y3="-1.27286511" z3="2.04536613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92582618" y3="-0.18626203" z3="1.84679035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.13516877" y3="-1.67408632" z3="1.31712591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.3019599" y3="-1.4971771" z3="3.4516195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29209206" y3="-1.05201736" z3="3.51378193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18037826" y3="-2.5790735" z3="3.63999992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17119805" y3="-0.90258246" z3="4.57087302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15160592" y3="-1.40983016" z3="4.59571394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33669475" y3="0.17272738" z3="4.38355021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51464841" y3="-1.09772955" z3="5.90764785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86121711" y3="-0.22103778" z3="7.61895291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12129763" y3="-0.97772325" z3="8.37787624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.6798963" y3="0.72427247" z3="8.162329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5707978" y3="-0.62527335" z3="6.89369697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36819943" y3="0.10276393" z3="6.08656252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73249278" y3="-1.60207074" z3="6.40094731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65550482" y3="-0.71072995" z3="7.80493298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84074282" y3="0.27974951" z3="8.2653977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54324029" y3="-0.92661688" z3="7.18094035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55858921" y3="-1.76777158" z3="8.90668983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30470696" y3="-2.74283069" z3="8.44982698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27602671" y3="-1.5247894" z3="9.58844243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84493817" y3="-1.90063014" z3="9.71791877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74545627" y3="-2.66321952" z3="10.50930165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69433892" y3="-2.19204036" z3="9.07439668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1089693" y3="-0.94424436" z3="10.2041237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52471358" y3="-2.29734621" z3="6.3908439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87152323" y3="-2.16406727" z3="7.45894123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02142561" y3="-0.03475852" z3="6.66751932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09960587" y3="0.95169249" z3="6.19961331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0153213" y3="2.7192508" z3="7.12510875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95779222" y3="3.03401526" z3="7.17871887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62303565" y3="3.61623807" z3="6.91619762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12234667" y3="2.04091156" z3="6.26092609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46294791" y3="2.05568028" z3="8.42566314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4603487" y3="2.80931667" z3="9.23283591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5145744" y3="1.72846129" z3="8.3237619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61742407" y3="0.86928446" z3="8.89134838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00195054" y3="0.51179189" z3="9.86337948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57421307" y3="1.1717993" z3="9.08005539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67117319" y3="-0.35029996" z3="7.98502878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38146218" y3="-1.48941888" z3="8.46962442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47982409" y3="-0.30185726" z3="7.22038038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2253,-1.9173,1.7985;-5.5326,-1.8,.7453;-6.015,-1.4643,2.4229;-5.1993,-2.9986,2.0238;-3.8626,-1.2729,2.0454;-3.9258,-.1863,1.8468;-3.1352,-1.6741,1.3171;-3.302,-1.4972,3.4516;-2.2921,-1.052,3.5138;-3.1804,-2.5791,3.64;-4.1712,-.9026,4.5709;-5.1516,-1.4098,4.5957;-4.3367,.1727,4.3836;-3.5146,-1.0977,5.9076;-1.8612,-.221,7.619;-2.1213,-.9777,8.3779;-1.6799,.7243,8.1623;-.5708,-.6253,6.8937;-.3682,.1028,6.0866;-.7325,-1.6021,6.4009;.6555,-.7107,7.8049;.8407,.2797,8.2654;1.5432,-.9266,7.1809;.5586,-1.7678,8.9067;.3047,-2.7428,8.4498;-.276,-1.5248,9.5884;1.8449,-1.9006,9.7179;1.7455,-2.6632,10.5093;2.6943,-2.192,9.0744;2.109,-.9442,10.2041;-3.5247,-2.2973,6.3908;-3.8715,-2.1641,7.4589;-3.0214,-.0348,6.6675;-3.0996,.9517,6.1996;-5.0153,2.7193,7.1251;-3.9578,3.034,7.1787;-5.623,3.6162,6.9162;-5.1223,2.0409,6.2609;-5.4629,2.0557,8.4257;-5.4603,2.8093,9.2328;-6.5146,1.7285,8.3238;-4.6174,.8693,8.8913;-5.002,.5118,9.8634;-3.5742,1.1718,9.0801;-4.6712,-.3503,7.985;-4.3815,-1.4894,8.4696;-5.4798,-.3019,7.2204;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261672716372</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">0.000114133347 0.000029344327 0.004059141633 0.001360812329</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003942756532 0.002628504354</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122119932 0.000071813 0.000167276 0.000221951 0.000576307 0.001197405 0.002155862 0.002667913 0.003350028 0.004551152 0.005423875 0.005694160 0.007216791 0.007374551 0.007852492 0.008064182 0.009298616 0.010122765 0.011134881 0.011991519 0.013752971 0.014820615 0.016589119 0.019559953 0.021173970 0.021945692 0.024326233 0.025821549 0.028144550 0.036685740 0.039171718 0.040855098 0.042320567 0.044198189 0.045233288 0.047917219 0.050699924 0.052080180 0.053179644 0.054046353 0.055123169 0.055481359 0.056556114 0.058297883 0.058917046 0.063842163 0.067036332 0.069476047 0.072676468 0.073915647 0.074587337 0.076010257 0.079723511 0.081276478 0.082256472 0.086314803 0.091465848 0.093857052 0.095202670 0.103335999 0.109468332 0.111074923 0.111633991 0.114428883 0.115216381 0.117234938 0.119547201 0.121265819 0.123727900 0.127862803 0.131444338 0.136084566 0.139739339 0.142018477 0.151187865 0.161563136 0.167578426 0.176765389 0.180206851 0.185021232 0.192650119 0.195391254 0.199904831 0.207159362 0.213510132 0.218915106 0.229564141 0.231751933 0.245815842 0.263857631 0.280883544 0.298505085 0.310152549 0.329820103 0.363006062 0.390075699 0.405592188 0.448573131 0.513582603 0.536618632 0.556310324 0.623105779 0.631754429 0.636522588 0.690244884 0.759172116 0.765002261 0.772989905 0.778444201 0.789418081 0.792421440 0.797520931 0.807416331 0.821225297 0.839388438 0.840041378 0.843696880 0.850190417 0.858719190 0.867726354 0.880546306 0.884746395 0.895689862 0.905469963 0.917852626 0.924598748 0.926607846 0.941644035 0.951221792 0.974746267 1.017134924 1.038773496 1.078694410 1.097508196 1.292667549</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.22832" y3="-1.9170069" z3="1.79934654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.53648895" y3="-1.80040553" z3="0.74638848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01686529" y3="-1.46260523" z3="2.42417367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20316326" y3="-2.99808586" z3="2.02576133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86471035" y3="-1.27362044" z3="2.04416533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.92719164" y3="-0.1870752" z3="1.84501336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.13850996" y3="-1.67590203" z3="1.31531046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30256317" y3="-1.49755537" z3="3.44989514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29234427" y3="-1.0530261" z3="3.51073687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18150494" y3="-2.5794443" z3="3.63867551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17022902" y3="-0.90184376" z3="4.56976467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.1510155" y3="-1.40836776" z3="4.59560826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33518233" y3="0.17351805" z3="4.38223603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51300941" y3="-1.09719455" z3="5.90617836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86033813" y3="-0.2207691" z3="7.61833956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12081212" y3="-0.97752374" z3="8.37710275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67914484" y3="0.72448447" z3="8.16185919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56957082" y3="-0.62508964" z3="6.89377774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36649302" y3="0.10287059" z3="6.08673589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73103663" y3="-1.60191453" z3="6.4010559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65609759" y3="-0.71046533" z3="7.80586846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84091402" y3="0.28008493" z3="8.26639047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54442202" y3="-0.92642802" z3="7.18264924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55829713" y3="-1.76731835" z3="8.90773206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30551016" y3="-2.74258873" z3="8.45071643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27739586" y3="-1.52458849" z3="9.58832199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84362447" y3="-1.8993769" z3="9.72076504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74350295" y3="-2.66200443" z3="10.51201988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69417082" y3="-2.19028519" z3="9.07845583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10634933" y3="-0.94281855" z3="10.20736428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.52244599" y3="-2.29702819" z3="6.38887905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87007813" y3="-2.16423387" z3="7.45702468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02017319" y3="-0.03436459" z3="6.66646579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09864397" y3="0.95233006" z3="6.19907029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01443525" y3="2.71934505" z3="7.12609254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95704605" y3="3.03431065" z3="7.18028564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62233648" y3="3.61629935" z3="6.9176714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.12094326" y3="2.04163713" z3="6.26142022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46242325" y3="2.05456099" z3="8.42589762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46029443" y3="2.80746744" z3="9.233781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51393182" y3="1.72723176" z3="8.3233201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61687212" y3="0.86787405" z3="8.89082489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00144625" y3="0.50969518" z3="9.86253251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57376265" y3="1.17031048" z3="9.07984625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67036991" y3="-0.35103152" z3="7.98365524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.38054029" y3="-1.49052707" z3="8.46748935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47873997" y3="-0.30219362" z3="7.21868657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2283,-1.917,1.7993;-5.5365,-1.8004,.7464;-6.0169,-1.4626,2.4242;-5.2032,-2.9981,2.0258;-3.8647,-1.2736,2.0442;-3.9272,-.1871,1.845;-3.1385,-1.6759,1.3153;-3.3026,-1.4976,3.4499;-2.2923,-1.053,3.5107;-3.1815,-2.5794,3.6387;-4.1702,-.9018,4.5698;-5.151,-1.4084,4.5956;-4.3352,.1735,4.3822;-3.513,-1.0972,5.9062;-1.8603,-.2208,7.6183;-2.1208,-.9775,8.3771;-1.6791,.7245,8.1619;-.5696,-.6251,6.8938;-.3665,.1029,6.0867;-.731,-1.6019,6.4011;.6561,-.7105,7.8059;.8409,.2801,8.2664;1.5444,-.9264,7.1826;.5583,-1.7673,8.9077;.3055,-2.7426,8.4507;-.2774,-1.5246,9.5883;1.8436,-1.8994,9.7208;1.7435,-2.662,10.512;2.6942,-2.1903,9.0785;2.1063,-.9428,10.2074;-3.5224,-2.297,6.3889;-3.8701,-2.1642,7.457;-3.0202,-.0344,6.6665;-3.0986,.9523,6.1991;-5.0144,2.7193,7.1261;-3.957,3.0343,7.1803;-5.6223,3.6163,6.9177;-5.1209,2.0416,6.2614;-5.4624,2.0546,8.4259;-5.4603,2.8075,9.2338;-6.5139,1.7272,8.3233;-4.6169,.8679,8.8908;-5.0014,.5097,9.8625;-3.5738,1.1703,9.0798;-4.6704,-.351,7.9837;-4.3805,-1.4905,8.4675;-5.4787,-.3022,7.2187;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261672955732</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">0.000103142041 0.000024252470 0.006011606501 0.001965657671</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004362915423 0.002908610282</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122119914 0.000064007 0.000158001 0.000229420 0.000572780 0.001186465 0.002160230 0.002668474 0.003358256 0.004539796 0.005409909 0.005691826 0.007194063 0.007374003 0.007828715 0.008064302 0.009304066 0.010087437 0.011132223 0.011982680 0.013753781 0.014808643 0.016585846 0.019559325 0.021175012 0.021945389 0.024325267 0.025819655 0.028136590 0.036686040 0.039172339 0.040855102 0.042320651 0.044197799 0.045233522 0.047916659 0.050702995 0.052079745 0.053179376 0.054046509 0.055124267 0.055480798 0.056554913 0.058296101 0.058915122 0.063839823 0.067035223 0.069474046 0.072675050 0.073915170 0.074587509 0.076003352 0.079722811 0.081275517 0.082256319 0.086309817 0.091465911 0.093853708 0.095202485 0.103336095 0.109467256 0.111074112 0.111634324 0.114428692 0.115216376 0.117233356 0.119545429 0.121265584 0.123728443 0.127864123 0.131440765 0.136084504 0.139739390 0.142018378 0.151187842 0.161563374 0.167578502 0.176757222 0.180208311 0.185021589 0.192650103 0.195374328 0.199904196 0.207160616 0.213501616 0.218915695 0.229563574 0.231751074 0.245815943 0.263856943 0.280874083 0.298505674 0.310151777 0.329816502 0.363002984 0.390076174 0.405595686 0.448574360 0.513582373 0.536618613 0.556310042 0.623106098 0.631755247 0.636519993 0.690242417 0.759170898 0.765000308 0.772989467 0.778441718 0.789418376 0.792421424 0.797521014 0.807416332 0.821225319 0.839388207 0.840041190 0.843696683 0.850190497 0.858718759 0.867720706 0.880545693 0.884746318 0.895690128 0.905469566 0.917852086 0.924595278 0.926607600 0.941643955 0.951212217 0.974745362 1.017115446 1.038770658 1.078692299 1.097507470 1.292662747</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.23252999" y3="-1.9170532" z3="1.80060544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54250055" y3="-1.80118078" z3="0.74807812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.0196493" y3="-1.46131121" z3="2.42627636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20795743" y3="-2.99796558" z3="2.02799282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86797915" y3="-1.27452983" z3="2.04249893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93006624" y3="-0.18813241" z3="1.84244277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.14331367" y3="-1.67798718" z3="1.31274335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30359212" y3="-1.49762908" z3="3.44745974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29309762" y3="-1.05342402" z3="3.50620992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18262094" y3="-2.57941968" z3="3.63688114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16914954" y3="-0.90085673" z3="4.56834297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.15024184" y3="-1.4067148" z3="4.59556399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33373889" y3="0.17455954" z3="4.3808358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51060611" y3="-1.09648376" z3="5.90412522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85906632" y3="-0.21954446" z3="7.61735505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11995969" y3="-0.97570909" z3="8.37652784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67817033" y3="0.72611928" z3="8.16024579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56779763" y3="-0.62455539" z3="6.89408293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3636737" y3="0.10303997" z3="6.08694907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72908152" y3="-1.60153909" z3="6.40161958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65689074" y3="-0.70993555" z3="7.80752699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84125956" y3="0.28062037" z3="8.26818767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54582602" y3="-0.92595769" z3="7.18529631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55778376" y3="-1.7667713" z3="8.90929287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30637807" y3="-2.74221158" z3="8.45189588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27922511" y3="-1.52454211" z3="9.58836938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84166171" y3="-1.89800446" z3="9.72468099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.74064424" y3="-2.66100375" z3="10.5154857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69366157" y3="-2.18794127" z3="9.0839159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10263571" y3="-0.94139787" z3="10.21211441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51890713" y3="-2.29656838" z3="6.38614252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.8673692" y3="-2.16464269" z3="7.45433373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01853562" y3="-0.03366815" z3="6.66495551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09778707" y3="0.95319255" z3="6.19810729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0125145" y3="2.71939834" z3="7.12736495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95501287" y3="3.03392334" z3="7.18293151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61989415" y3="3.61694141" z3="6.91987478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11862889" y3="2.04309177" z3="6.26147616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46165133" y3="2.05281214" z3="8.42585388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46024883" y3="2.80464644" z3="9.23471368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51306619" y3="1.72556198" z3="8.32191587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6164123" y3="0.86563053" z3="8.89002044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.00179097" y3="0.50628182" z3="9.86102213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57342194" y3="1.16787487" z3="9.08031454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66901663" y3="-0.35236385" z3="7.98156706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37872218" y3="-1.49202415" z3="8.46464378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47722789" y3="-0.303288" z3="7.21651108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2325,-1.9171,1.8006;-5.5425,-1.8012,.7481;-6.0196,-1.4613,2.4263;-5.208,-2.998,2.028;-3.868,-1.2745,2.0425;-3.9301,-.1881,1.8424;-3.1433,-1.678,1.3127;-3.3036,-1.4976,3.4475;-2.2931,-1.0534,3.5062;-3.1826,-2.5794,3.6369;-4.1691,-.9009,4.5683;-5.1502,-1.4067,4.5956;-4.3337,.1746,4.3808;-3.5106,-1.0965,5.9041;-1.8591,-.2195,7.6174;-2.12,-.9757,8.3765;-1.6782,.7261,8.1602;-.5678,-.6246,6.8941;-.3637,.103,6.0869;-.7291,-1.6015,6.4016;.6569,-.7099,7.8075;.8413,.2806,8.2682;1.5458,-.926,7.1853;.5578,-1.7668,8.9093;.3064,-2.7422,8.4519;-.2792,-1.5245,9.5884;1.8417,-1.898,9.7247;1.7406,-2.661,10.5155;2.6937,-2.1879,9.0839;2.1026,-.9414,10.2121;-3.5189,-2.2966,6.3861;-3.8674,-2.1646,7.4543;-3.0185,-.0337,6.665;-3.0978,.9532,6.1981;-5.0125,2.7194,7.1274;-3.955,3.0339,7.1829;-5.6199,3.6169,6.9199;-5.1186,2.0431,6.2615;-5.4617,2.0528,8.4259;-5.4602,2.8046,9.2347;-6.5131,1.7256,8.3219;-4.6164,.8656,8.89;-5.0018,.5063,9.861;-3.5734,1.1679,9.0803;-4.669,-.3524,7.9816;-4.3787,-1.492,8.4646;-5.4772,-.3033,7.2165;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261673242777</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">0.000106760834 0.000025805783 0.005914452111 0.001795381500</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004215028895 0.002810019263</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122119654 0.000082854 0.000164457 0.000207938 0.000582630 0.001181600 0.002158864 0.002671343 0.003341116 0.004527759 0.005406750 0.005692175 0.007173295 0.007371460 0.007810730 0.008063597 0.009299243 0.010051281 0.011130635 0.011979073 0.013747875 0.014799107 0.016584094 0.019559238 0.021176359 0.021945346 0.024325896 0.025818200 0.028127390 0.036686122 0.039173107 0.040855198 0.042320596 0.044197114 0.045233515 0.047916588 0.050703302 0.052079743 0.053179104 0.054046831 0.055123821 0.055480790 0.056553815 0.058294602 0.058913804 0.063837339 0.067034885 0.069471268 0.072672964 0.073913695 0.074586981 0.075999809 0.079722420 0.081274495 0.082254655 0.086298496 0.091465980 0.093848154 0.095202439 0.103336041 0.109467275 0.111073217 0.111633974 0.114428646 0.115216586 0.117232764 0.119544241 0.121265650 0.123727448 0.127864350 0.131439005 0.136084425 0.139739305 0.142018230 0.151187784 0.161563311 0.167578364 0.176748826 0.180208376 0.185021506 0.192649908 0.195352257 0.199903296 0.207161060 0.213494463 0.218915120 0.229563052 0.231750400 0.245814722 0.263856936 0.280864417 0.298506400 0.310150662 0.329813388 0.363000718 0.390076607 0.405595542 0.448573398 0.513581707 0.536618624 0.556307350 0.623106140 0.631754824 0.636517808 0.690238924 0.759168279 0.764998077 0.772988822 0.778439211 0.789418241 0.792421406 0.797520771 0.807416158 0.821225218 0.839387526 0.840040911 0.843696350 0.850190455 0.858717955 0.867714749 0.880545271 0.884746087 0.895689749 0.905468400 0.917851804 0.924590142 0.926607000 0.941643878 0.951199244 0.974743844 1.017089171 1.038767954 1.078690495 1.097505970 1.292654660</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="-5.23649127" y3="-1.91673235" z3="1.80198156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.54819627" y3="-1.80148985" z3="0.74989615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.02246408" y3="-1.46060579" z3="2.42880195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21159026" y3="-2.99747196" z3="2.03001036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.87144754" y3="-1.27420569" z3="2.0411189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9338084" y3="-0.18784366" z3="1.84092535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.14819083" y3="-1.67787646" z3="1.31011137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.30438426" y3="-1.49695828" z3="3.44510601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29386563" y3="-1.05260275" z3="3.50206227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.18296802" y3="-2.57871958" z3="3.6344565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16818153" y3="-0.90014071" z3="4.5673063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.14928308" y3="-1.40595305" z3="4.59578895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33303556" y3="0.17529127" z3="4.38007461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50836816" y3="-1.09604163" z3="5.90242426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85763706" y3="-0.21923419" z3="7.61652533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11914461" y3="-0.97516506" z3="8.3757786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67672917" y3="0.72652821" z3="8.15925045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.56601752" y3="-0.62487092" z3="6.89425328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36112181" y3="0.10232245" z3="6.08700501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72722325" y3="-1.60201765" z3="6.4021423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.65784088" y3="-0.71011663" z3="7.80882087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84184655" y3="0.28062187" z3="8.26929245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.54748526" y3="-0.92655569" z3="7.18763877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55741587" y3="-1.76640842" z3="8.91099426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30741796" y3="-2.74223471" z3="8.45364283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28103479" y3="-1.52428424" z3="9.58840651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.83986757" y3="-1.89644561" z3="9.72888024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.73796502" y3="-2.65940672" z3="10.51959266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69342276" y3="-2.18575846" z3="9.08983035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09905016" y3="-0.9395464" z3="10.21672957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51573813" y3="-2.29635709" z3="6.38391219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86518066" y3="-2.16493467" z3="7.45220172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01666354" y3="-0.03333387" z3="6.66357426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09638885" y3="0.95377006" z3="6.19729125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01161703" y3="2.71903026" z3="7.1276474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95429823" y3="3.0338961" z3="7.18354236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.61935548" y3="3.61642101" z3="6.92061632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.11727331" y3="2.04319777" z3="6.26141487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46084242" y3="2.05137951" z3="8.42554783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45984892" y3="2.80258831" z3="9.23502178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51212999" y3="1.72394074" z3="8.32112892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61544341" y3="0.8640199" z3="8.88901408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.0008394" y3="0.50398747" z3="9.85970686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.57258478" y3="1.16630032" z3="9.07961656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66767338" y3="-0.35332949" z3="7.97977069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.37715568" y3="-1.4933345" z3="8.46213418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47557977" y3="-0.30398188" z3="7.21436254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.2365,-1.9167,1.802;-5.5482,-1.8015,.7499;-6.0225,-1.4606,2.4288;-5.2116,-2.9975,2.03;-3.8714,-1.2742,2.0411;-3.9338,-.1878,1.8409;-3.1482,-1.6779,1.3101;-3.3044,-1.497,3.4451;-2.2939,-1.0526,3.5021;-3.183,-2.5787,3.6345;-4.1682,-.9001,4.5673;-5.1493,-1.406,4.5958;-4.333,.1753,4.3801;-3.5084,-1.096,5.9024;-1.8576,-.2192,7.6165;-2.1191,-.9752,8.3758;-1.6767,.7265,8.1593;-.566,-.6249,6.8943;-.3611,.1023,6.087;-.7272,-1.602,6.4021;.6578,-.7101,7.8088;.8418,.2806,8.2693;1.5475,-.9266,7.1876;.5574,-1.7664,8.911;.3074,-2.7422,8.4536;-.281,-1.5243,9.5884;1.8399,-1.8964,9.7289;1.738,-2.6594,10.5196;2.6934,-2.1858,9.0898;2.0991,-.9395,10.2167;-3.5157,-2.2964,6.3839;-3.8652,-2.1649,7.4522;-3.0167,-.0333,6.6636;-3.0964,.9538,6.1973;-5.0116,2.719,7.1276;-3.9543,3.0339,7.1835;-5.6194,3.6164,6.9206;-5.1173,2.0432,6.2614;-5.4608,2.0514,8.4255;-5.4598,2.8026,9.235;-6.5121,1.7239,8.3211;-4.6154,.864,8.889;-5.0008,.504,9.8597;-3.5726,1.1663,9.0796;-4.6677,-.3533,7.9798;-4.3772,-1.4933,8.4621;-5.4756,-.304,7.2144;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.261673440367</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">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-918.49238299 20.61633062 27.95619629 35.29455131 38.53905963 50.56059982 62.91875029 69.12965222 94.10242335 110.28430700 120.41939758 132.35613264 145.49672360 184.71477162 200.21358335 231.64225773 251.46248374 257.87527220 264.08902595 276.87533851 287.95860841 316.84439708 325.59882731 345.58778910 395.87676725 417.50063311 435.80834871 459.23917444 509.37087365 544.13697303 587.79026084 659.75034434 683.09266704 750.35305286 763.17463923 774.84152744 780.51032962 807.47904544 828.35528354 857.87162292 863.22168388 876.72494538 903.35937416 912.32934245 928.83132143 942.39479040 960.89254687 998.07957767 1002.05563374 1003.43790950 1025.43318958 1049.44198045 1067.74938669 1075.27345177 1112.32545433 1115.00745233 1116.60050455 1128.52494533 1130.68844755 1132.99769965 1148.20641491 1161.56164066 1169.86387000 1199.93550321 1223.09908149 1236.94039762 1264.54481483 1269.38808346 1284.06455258 1298.10266697 1309.24521083 1322.15693478 1326.79602912 1332.88789251 1346.80999699 1350.19691017 1356.40361142 1367.87428530 1390.83116421 1397.77855137 1405.74474768 1415.76209719 1418.29910358 1419.49774153 1432.23898563 1432.59519758 1434.62916723 1464.49990920 1473.83804650 1481.21383196 1485.51561755 1486.11389978 1486.87829367 1490.04421845 1490.94887084 1494.47260003 1497.62218608 1498.88531124 1500.13222025 1503.40098335 1504.11150940 1505.35374743 1537.93660358 1635.20152165 1688.18178591 1856.70891258 2960.82902473 3015.32518650 3025.87079093 3031.67570019 3031.85753318 3032.70102747 3033.11533737 3037.13649678 3038.13925220 3040.76492456 3045.15629576 3049.88195469 3059.18688664 3064.15227160 3083.10613752 3084.36033835 3088.81637499 3091.73489255 3094.53527946 3115.83732178 3116.55572147 3118.26032999 3121.62310238 3123.72720493 3124.10855658 3124.59069052 3128.49554292 3129.72733486 3199.33574330</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01612615" y3="2.38498975" z3="0.73417496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.22923999" y3="1.85120931" z3="1.67959007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.06877184" y3="3.46215087" z3="0.9737052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5881403" y3="2.06602022" z3="0.28531623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.88020741" y3="2.40044038" z3="1.0655969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.34375698" y3="2.63927279" z3="-0.62707694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.34224855" y3="0.57531498" z3="0.004237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.96568931" y3="0.24520668" z3="-0.84521445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.61392899" y3="-0.02203072" z3="0.89201758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.90413304" y3="0.3364797" z3="-0.35777449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.4554332" y3="-0.11267372" z3="0.45620049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.86144657" y3="-0.27525727" z3="-0.5562238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.96048571" y3="-0.8370862" z3="1.12095101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.78884329" y3="1.30672073" z3="0.93438057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="1.30991001" y3="1.47789844" z3="1.91609504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.33525937" y3="2.03226044" z3="0.23378796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.28836139" y3="1.58565859" z3="1.05754397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.73334474" y3="0.88416896" z3="1.79059039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.42466173" y3="2.59756774" z3="1.48373908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.06332878" y3="1.49663654" z3="-0.25855798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="3.57629301" y3="2.14784413" z3="-1.00864534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.0025216" y3="0.46991601" z3="-0.66186731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.53095761" y3="1.89065808" z3="-0.11246843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="6.06709938" y3="1.8115068" z3="-1.07372126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.63137413" y3="2.93144097" z3="0.24436577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="6.04721229" y3="1.23850285" z3="0.61485773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.5259054" y3="0.73354431" z3="-1.52906681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.03296451" y3="-0.15310944" z3="-1.95583842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.03144141" y3="-0.38693193" z3="0.45804133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.45209405" y3="-0.72617988" z3="1.40994065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-1.07523894" y3="-3.40350255" z3="1.71561838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-0.33416299" y3="-2.96748449" z3="2.40907528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.65369247" y3="-4.15967323" z3="2.27339563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.77636155" y3="-2.60263104" z3="1.42355074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.39558614" y3="-4.03249331" z3="0.50130819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.19185326" y3="-4.9073999" z3="0.83148563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.16848161" y3="-4.43053179" z3="-0.18244833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.53838532" y3="-3.11335756" z3="-0.28749475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.01080682" y3="-3.69186789" z3="-1.10146135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.37030396" y3="-2.75479311" z3="0.34067703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.14784865" y3="-1.95256626" z3="-0.98966107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.42869058" y3="-1.40839896" z3="-1.98372896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.25788661" y3="-2.04197325" z3="-1.01829112">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.0922,2.0481,-.2963;-6.0856,2.385,.0458;-5.1601,.9619,-.4816;-4.8835,2.5402,-1.2631;-4.0161,2.385,.7342;-4.2292,1.8512,1.6796;-4.0688,3.4622,.9737;-2.5881,2.066,.2853;-1.8802,2.4004,1.0656;-2.3438,2.6393,-.6271;-2.3422,.5753,.0042;-2.9657,.2452,-.8452;-2.6139,-.022,.892;-.9041,.3365,-.3578;1.4554,-.1127,.4562;1.8614,-.2753,-.5562;1.9605,-.8371,1.121;1.7888,1.3067,.9344;1.3099,1.4779,1.9161;1.3353,2.0323,.2338;3.2884,1.5857,1.0575;3.7333,.8842,1.7906;3.4247,2.5976,1.4837;4.0633,1.4966,-.2586;3.5763,2.1478,-1.0086;4.0025,.4699,-.6619;5.531,1.8907,-.1125;6.0671,1.8115,-1.0737;5.6314,2.9314,.2444;6.0472,1.2385,.6149;-.5259,.7335,-1.5291;.033,-.1531,-1.9558;-.0314,-.3869,.458;-.4521,-.7262,1.4099;-1.0752,-3.4035,1.7156;-.3342,-2.9675,2.4091;-1.6537,-4.1597,2.2734;-1.7764,-2.6026,1.4236;-.3956,-4.0325,.5013;.1919,-4.9074,.8315;-1.1685,-4.4305,-.1824;.5384,-3.1134,-.2875;1.0108,-3.6919,-1.1015;1.3703,-2.7548,.3407;-.1478,-1.9526,-.9897;.4287,-1.4084,-1.9837;-1.2579,-2.042,-1.0183;</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">-739.261673440367</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429516082343</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832157358024</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">0.447540513644</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451317251921</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810356188446</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">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054378403</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">0.000121805716</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378663805441</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883009634926</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">-739.261673440367</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429516082343</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832157358024</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">0.447540513644</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451317251921</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810356188446</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">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054378403</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">0.000121805716</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378663805441</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883009634926</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-5.23649127" y3="-1.91673235" z3="1.80198156">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-5.54819627" y3="-1.80148985" z3="0.74989615">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-6.02246408" y3="-1.46060579" z3="2.42880195">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-5.21159026" y3="-2.99747196" z3="2.03001036">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-3.87144754" y3="-1.27420569" z3="2.0411189">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-3.9338084" y3="-0.18784366" z3="1.84092535">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-3.14819083" y3="-1.67787646" z3="1.31011137">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.30438426" y3="-1.49695828" z3="3.44510601">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.29386563" y3="-1.05260275" z3="3.50206227">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-3.18296802" y3="-2.57871958" z3="3.6344565">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.16818153" y3="-0.90014071" z3="4.5673063">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.14928308" y3="-1.40595305" z3="4.59578895">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.33303556" y3="0.17529127" z3="4.38007461">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.50836816" y3="-1.09604163" z3="5.90242426">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.85763706" y3="-0.21923419" z3="7.61652533">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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