<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52614311" y3="-3.46056707" z3="10.22749423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55872722" y3="-3.93447353" z3="9.98129439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.81135752" y3="-3.76223474" z3="11.25263725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39201449" y3="-2.36346426" z3="10.21794033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60127627" y3="-3.86397564" z3="9.22239456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53640049" y3="-3.31816059" z3="9.4476357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.83187772" y3="-4.94547103" z3="9.30856915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21280177" y3="-3.59251195" z3="7.77094474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02949659" y3="-3.92978175" z3="7.10252654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.29383815" y3="-4.1453678" z3="7.5113182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72010645" y3="-1.78419472" z3="7.29470709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.44222208" y3="0.23922044" z3="6.52575335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.41809647" y3="-0.43970575" z3="6.67049278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.17089117" y3="1.20043713" z3="7.01518962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.59482667" y3="0.51582249" z3="5.017805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.33295451" y3="0.98816987" z3="4.63071868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.40593067" y3="1.25592797" z3="4.86236647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9029539" y3="-0.73371036" z3="4.1957132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85400356" y3="-1.1658552" z3="4.55634239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.13396457" y3="-1.50270284" z3="4.39919342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99650911" y3="-0.47964517" z3="2.69162829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.0396678" y3="-0.05788888" z3="2.32615156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7629227" y3="0.29626114" z3="2.49978546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33544556" y3="-1.73498278" z3="1.88993822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.30457729" y3="-2.1568635" z3="2.21168416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39776463" y3="-1.52779285" z3="0.80591225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.57111122" y3="-2.51833248" z3="2.042587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.78970491" y3="-2.59276353" z3="7.26405385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.6417373" y3="-0.372608" z3="7.19815105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.60350847" y3="0.13825227" z3="7.06938863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01339479" y3="-2.2254135" z3="7.52611877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.35354229" y3="0.88354476" z3="11.770432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.62689973" y3="0.83578829" z3="12.8410648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.60364675" y3="1.42778646" z3="11.69116234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12628661" y3="1.4808189" z3="11.2503537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22674704" y3="-0.51014514" z3="11.15567607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.16946032" y3="-1.069905" z3="11.3131657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.56692677" y3="-1.06758166" z3="11.68384808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.10934413" y3="-0.49937438" z3="9.65966296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.13201437" y3="-1.53684383" z3="9.28223889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.68395456" y3="0.02567142" z3="9.09629168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.46101395" y3="0.16902764" z3="9.38541894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45925385" y3="-0.14975022" z3="10.03976425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.37892735" y3="1.2147267" z3="8.98685709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5261,-3.4606,10.2275;-1.5587,-3.9345,9.9813;-2.8114,-3.7622,11.2526;-2.392,-2.3635,10.2179;-3.6013,-3.864,9.2224;-4.5364,-3.3182,9.4476;-3.8319,-4.9455,9.3086;-3.2128,-3.5925,7.7709;-4.0295,-3.9298,7.1025;-2.2938,-4.1454,7.5113;-1.7201,-1.7842,7.2947;-.4422,.2392,6.5258;.4181,-.4397,6.6705;-.1709,1.2004,7.0152;-.5948,.5158,5.0178;.333,.9882,4.6307;-1.4059,1.2559,4.8624;-.903,-.7337,4.1957;-1.854,-1.1659,4.5563;-.134,-1.5027,4.3992;-.9965,-.4796,2.6916;-.0397,-.0579,2.3262;-1.7629,.2963,2.4998;-1.3354,-1.735,1.8899;-2.3046,-2.1569,2.2117;-1.3978,-1.5278,.8059;-.5711,-2.5183,2.0426;-.7897,-2.5928,7.2641;-1.6417,-.3726,7.1982;-2.6035,.1383,7.0694;-3.0134,-2.2254,7.5261;.3535,.8835,11.7704;.6269,.8358,12.8411;-.6036,1.4278,11.6912;1.1263,1.4808,11.2504;.2267,-.5101,11.1557;1.1695,-1.0699,11.3132;-.5669,-1.0676,11.6838;-.1093,-.4994,9.6597;-.132,-1.5368,9.2822;.684,.0257,9.0963;-1.461,.169,9.3854;-2.4593,-.1498,10.0398;-1.3789,1.2147,8.9869;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605840635294</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006148097631 0.000633875017 0.030208103975 0.008704031177</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007552645 0.000085112 0.000171896 0.000206306 0.000242417 0.000325068 0.000468396 0.001223197 0.001372251 0.001514165 0.001895053 0.002343476 0.002760404 0.003019506 0.003675285 0.004153204 0.005958220 0.006015971 0.007124278 0.008417060 0.009944953 0.011785755 0.014489757 0.016258490 0.019308003 0.020575889 0.023694545 0.026667165 0.027147025 0.029985699 0.033344421 0.033733869 0.034646037 0.036536776 0.040259248 0.040813098 0.045113341 0.046700742 0.046915531 0.050809863 0.051195314 0.052318904 0.055007863 0.058642794 0.059039062 0.061796118 0.064886534 0.070769460 0.071329091 0.074069733 0.075476542 0.076454795 0.078852149 0.079633852 0.081331339 0.082992995 0.085848752 0.099372364 0.100091752 0.103495906 0.109207143 0.111524340 0.113394396 0.115345251 0.115676787 0.129420593 0.130539459 0.135116604 0.137900680 0.139666122 0.149484813 0.154742327 0.158118780 0.161815753 0.171753623 0.178103584 0.179016794 0.192775027 0.195175768 0.201963129 0.209755302 0.214591315 0.230086475 0.249383355 0.250410212 0.282152038 0.305647357 0.341587356 0.374283290 0.418726919 0.433292340 0.483720632 0.494461867 0.541432826 0.581110550 0.607869526 0.631423663 0.659920457 0.738120591 0.743009101 0.754545645 0.760009336 0.770226014 0.775146546 0.776752373 0.780782493 0.787430957 0.789331866 0.804314552 0.814426426 0.816973094 0.824160346 0.842074347 0.845143339 0.848129895 0.865425593 0.888036281 0.893482437 0.900072986 0.905934254 0.912455254 0.923251358 0.936037908 0.970800689 1.428660861 1.540313985</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52595828" y3="-3.46370695" z3="10.22993917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55803648" y3="-3.93537538" z3="9.98187937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80961195" y3="-3.76637974" z3="11.25523051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39267379" y3="-2.36706619" z3="10.22174232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60114152" y3="-3.8677226" z3="9.22514303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53703856" y3="-3.3233998" z3="9.45112755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.82997798" y3="-4.94954444" z3="9.31178851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21344485" y3="-3.59487645" z3="7.77352089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02911787" y3="-3.93703717" z3="7.10585081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.29243361" y3="-4.14514268" z3="7.5151353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72415469" y3="-1.78264962" z3="7.29462409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.44801189" y3="0.23844551" z3="6.5166657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.41101967" y3="-0.44100521" z3="6.66730598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.17886185" y3="1.19952835" z3="7.00885986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.58801374" y3="0.51748689" z3="5.00722962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.34433475" y3="0.98639146" z3="4.62696239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.39532976" y3="1.26074627" z3="4.84651346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89625872" y3="-0.73122436" z3="4.18417117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84636252" y3="-1.16333529" z3="4.54716071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.12665971" y3="-1.4999841" z3="4.3865951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.99285545" y3="-0.47887106" z3="2.6799883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.03697027" y3="-0.05811337" z3="2.31075531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75976472" y3="0.29666779" z3="2.48845063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33457799" y3="-1.73610022" z3="1.88221841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.30305116" y3="-2.15647051" z3="2.2079617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39973733" y3="-1.53224266" z3="0.79770129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.57041946" y3="-2.51956945" z3="2.03522989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.79069632" y3="-2.59104425" z3="7.28104261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.65275097" y3="-0.37743261" z3="7.17278033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.61405228" y3="0.13560477" z3="7.05308718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.01932776" y3="-2.22844051" z3="7.52733154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.36476544" y3="0.87936442" z3="11.78354831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.64561843" y3="0.82614854" z3="12.85192852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.59144722" y3="1.42698518" z3="11.71414273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13508803" y3="1.47715283" z3="11.26061672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23039351" y3="-0.51115726" z3="11.1628672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17456973" y3="-1.07191136" z3="11.30616694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55678973" y3="-1.07193135" z3="11.69728448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.121046" y3="-0.49151383" z3="9.6700893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15239084" y3="-1.5264575" z3="9.28562872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.66783133" y3="0.0331138" z3="9.10060545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.46955199" y3="0.1851682" z3="9.41562705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.46681626" y3="-0.13170859" z3="10.06418887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.39664914" y3="1.21799781" z3="8.98568581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.526,-3.4637,10.2299;-1.558,-3.9354,9.9819;-2.8096,-3.7664,11.2552;-2.3927,-2.3671,10.2217;-3.6011,-3.8677,9.2251;-4.537,-3.3234,9.4511;-3.83,-4.9495,9.3118;-3.2134,-3.5949,7.7735;-4.0291,-3.937,7.1059;-2.2924,-4.1451,7.5151;-1.7242,-1.7826,7.2946;-.448,.2384,6.5167;.411,-.441,6.6673;-.1789,1.1995,7.0089;-.588,.5175,5.0072;.3443,.9864,4.627;-1.3953,1.2607,4.8465;-.8963,-.7312,4.1842;-1.8464,-1.1633,4.5472;-.1267,-1.5,4.3866;-.9929,-.4789,2.68;-.037,-.0581,2.3108;-1.7598,.2967,2.4885;-1.3346,-1.7361,1.8822;-2.3031,-2.1565,2.208;-1.3997,-1.5322,.7977;-.5704,-2.5196,2.0352;-.7907,-2.591,7.281;-1.6528,-.3774,7.1728;-2.6141,.1356,7.0531;-3.0193,-2.2284,7.5273;.3648,.8794,11.7835;.6456,.8261,12.8519;-.5914,1.427,11.7141;1.1351,1.4772,11.2606;.2304,-.5112,11.1629;1.1746,-1.0719,11.3062;-.5568,-1.0719,11.6973;-.121,-.4915,9.6701;-.1524,-1.5265,9.2856;.6678,.0331,9.1006;-1.4696,.1852,9.4156;-2.4668,-.1317,10.0642;-1.3966,1.218,8.9857;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605477002608</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004175258279 0.000490379956 0.027018384494 0.008703835141</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.005418864 0.000078526 0.000169407 0.000191240 0.000242085 0.000312992 0.000462161 0.001205347 0.001372799 0.001453356 0.001881027 0.002331167 0.002663945 0.002996235 0.003665774 0.004151244 0.005958568 0.006006233 0.007081822 0.008333126 0.009691902 0.011786234 0.014446282 0.016236240 0.019291148 0.020576416 0.023696718 0.026664340 0.027144492 0.029971411 0.033343005 0.033728130 0.034637259 0.036530925 0.040257633 0.040795834 0.045045320 0.046699438 0.046906881 0.050806998 0.051188413 0.052319522 0.054995067 0.058642899 0.059039290 0.061786316 0.064877803 0.070766219 0.071320510 0.074069318 0.075471156 0.076450005 0.078851796 0.079631466 0.081330662 0.082992690 0.085839151 0.099372255 0.100091733 0.103496402 0.109207049 0.111524373 0.113394431 0.115345220 0.115676603 0.129421433 0.130539438 0.135117745 0.137903034 0.139667031 0.149488472 0.154743880 0.158120329 0.161816302 0.171755199 0.178106254 0.179020039 0.192775163 0.195178255 0.201963037 0.209756522 0.214627643 0.230105249 0.249392769 0.250410097 0.282151923 0.305647405 0.341587820 0.374285073 0.418728248 0.433293294 0.483720481 0.494462192 0.541436878 0.581111406 0.607871293 0.631449921 0.659930672 0.738127960 0.743096174 0.754545976 0.760009562 0.770226033 0.775146784 0.776752702 0.780785262 0.787443155 0.789332356 0.804314630 0.814426685 0.816976583 0.824160467 0.842075628 0.845143381 0.848129878 0.865426991 0.888038879 0.893482592 0.900073549 0.905934923 0.912455365 0.923251360 0.936038068 0.970812153 1.429275873 1.540313550</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52543163" y3="-3.46575688" z3="10.23303144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55656677" y3="-3.93419335" z3="9.9828365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80698076" y3="-3.77004502" z3="11.2584466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39415143" y3="-2.36918425" z3="10.22610826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60053881" y3="-3.87149146" z3="9.22881928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53760802" y3="-3.32942584" z3="9.45564309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.82670606" y3="-4.95384117" z3="9.31588573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21421996" y3="-3.59722732" z3="7.77692766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.0289022" y3="-3.94399105" z3="7.11005301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.29117436" y3="-4.14461848" z3="7.51935872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72954699" y3="-1.78084599" z3="7.29467361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.45505982" y3="0.23747822" z3="6.50823809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.40260731" y3="-0.4422387" z3="6.66577561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.18867437" y3="1.19882642" z3="7.00233852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.58251416" y3="0.51748393" z3="4.99742183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.35412691" y3="0.98347178" z3="4.62428132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.38642626" y3="1.26329636" z3="4.83117646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88951669" y3="-0.73049349" z3="4.17289329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83887934" y3="-1.16347928" z3="4.53663854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.11915694" y3="-1.49875028" z3="4.37470033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98796014" y3="-0.47865148" z3="2.66871111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.03260985" y3="-0.05896719" z3="2.29683194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75483481" y3="0.29710414" z3="2.47773189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33260268" y3="-1.73669229" z3="1.87331981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.30055307" y3="-2.1556974" z3="2.20237494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40049054" y3="-1.53470627" z3="0.78861606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.56881436" y3="-2.52065516" z3="2.0256952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.79288082" y3="-2.58771032" z3="7.29556047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.66462453" y3="-0.3811646" z3="7.15022682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.62565692" y3="0.13338958" z3="7.03654363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.02558252" y3="-2.23112154" z3="7.52972736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.37732355" y3="0.87399639" z3="11.79743386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.66765785" y3="0.81203128" z3="12.86282129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.57720037" y3="1.42645296" z3="11.74116111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14513818" y3="1.47266981" z3="11.27193247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23263259" y3="-0.51187978" z3="11.16827417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17655211" y3="-1.07590511" z3="11.29783477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55035022" y3="-1.07467639" z3="11.70655359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.13215489" y3="-0.48135151" z3="9.67888495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.1705989" y3="-1.51344495" z3="9.28674343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.65252312" y3="0.04420824" z3="9.10489315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.47863774" y3="0.20086964" z3="9.441602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.47413337" y3="-0.11522015" z3="10.08801329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.4151831" y3="1.22153527" z3="8.98563762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5254,-3.4658,10.233;-1.5566,-3.9342,9.9828;-2.807,-3.77,11.2584;-2.3942,-2.3692,10.2261;-3.6005,-3.8715,9.2288;-4.5376,-3.3294,9.4556;-3.8267,-4.9538,9.3159;-3.2142,-3.5972,7.7769;-4.0289,-3.944,7.1101;-2.2912,-4.1446,7.5194;-1.7295,-1.7808,7.2947;-.4551,.2375,6.5082;.4026,-.4422,6.6658;-.1887,1.1988,7.0023;-.5825,.5175,4.9974;.3541,.9835,4.6243;-1.3864,1.2633,4.8312;-.8895,-.7305,4.1729;-1.8389,-1.1635,4.5366;-.1192,-1.4988,4.3747;-.988,-.4787,2.6687;-.0326,-.059,2.2968;-1.7548,.2971,2.4777;-1.3326,-1.7367,1.8733;-2.3006,-2.1557,2.2024;-1.4005,-1.5347,.7886;-.5688,-2.5207,2.0257;-.7929,-2.5877,7.2956;-1.6646,-.3812,7.1502;-2.6257,.1334,7.0365;-3.0256,-2.2311,7.5297;.3773,.874,11.7974;.6677,.812,12.8628;-.5772,1.4265,11.7412;1.1451,1.4727,11.2719;.2326,-.5119,11.1683;1.1766,-1.0759,11.2978;-.5504,-1.0747,11.7066;-.1322,-.4814,9.6789;-.1706,-1.5134,9.2867;.6525,.0442,9.1049;-1.4786,.2009,9.4416;-2.4741,-.1152,10.088;-1.4152,1.2215,8.9856;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605268934694</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002641861745 0.000300796483 0.026580143012 0.008704032957</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.004926740 0.000076347 0.000169454 0.000180714 0.000242377 0.000312754 0.000465331 0.001192369 0.001372880 0.001424665 0.001877383 0.002336199 0.002663079 0.002994562 0.003665373 0.004150854 0.005958077 0.006003550 0.007104901 0.008348372 0.009644037 0.011786308 0.014448410 0.016239867 0.019294348 0.020576543 0.023696832 0.026661513 0.027142697 0.029968435 0.033342615 0.033727855 0.034634425 0.036529328 0.040257575 0.040792698 0.045035072 0.046698641 0.046903973 0.050806691 0.051187998 0.052319173 0.054996372 0.058643035 0.059039003 0.061786007 0.064876872 0.070766133 0.071319407 0.074068724 0.075471388 0.076443992 0.078851576 0.079630785 0.081330588 0.082991913 0.085833399 0.099372318 0.100092151 0.103494585 0.109207246 0.111524277 0.113394499 0.115345199 0.115676600 0.129422163 0.130539393 0.135117516 0.137902462 0.139668711 0.149487711 0.154743492 0.158120000 0.161816411 0.171755038 0.178106496 0.179021962 0.192775193 0.195177983 0.201962719 0.209757074 0.214629691 0.230112733 0.249395647 0.250410970 0.282152166 0.305647289 0.341587133 0.374289043 0.418728265 0.433294901 0.483720550 0.494461974 0.541439139 0.581111507 0.607872908 0.631454002 0.659934633 0.738130458 0.743126133 0.754546824 0.760009906 0.770226031 0.775146896 0.776752624 0.780787363 0.787447004 0.789332480 0.804314652 0.814427433 0.816978646 0.824160633 0.842075494 0.845143260 0.848129867 0.865427090 0.888039090 0.893484195 0.900073919 0.905934477 0.912459709 0.923251332 0.936038138 0.970814595 1.429435133 1.540314770</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52449662" y3="-3.46524604" z3="10.23717553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55422261" y3="-3.92953255" z3="9.98501071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80322424" y3="-3.77052804" z3="11.26309572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39657085" y3="-2.36851893" z3="10.23019275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59950099" y3="-3.87478232" z3="9.23437343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53836916" y3="-3.33620428" z3="9.46240307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.82145612" y3="-4.95794869" z3="9.32218467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21572848" y3="-3.5988872" z3="7.78198778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02993974" y3="-3.94977344" z3="7.11634776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.29087274" y3="-4.14331086" z3="7.52434292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.73601186" y3="-1.77889939" z3="7.29499683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.46305715" y3="0.23648339" z3="6.50024147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.39348557" y3="-0.44292085" z3="6.66547292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.20048781" y3="1.19845729" z3="6.99606917">
                           <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="a16" x3="0.36057415" y3="0.98130767" z3="4.62154245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.38132875" y3="1.2625116" z3="4.81732646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88261272" y3="-0.73181055" z3="4.1631388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83092096" y3="-1.1669142" z3="4.52710292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.1105747" y3="-1.49858604" z3="4.36447692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.98190883" y3="-0.47907576" z3="2.65928252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.02670785" y3="-0.05977532" z3="2.2866195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.29629063" y3="-2.15474946" z3="2.19416783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.39824987" y3="-1.53364962" z3="0.77918687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.56519039" y3="-2.52100646" z3="2.01427582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.79600618" y3="-2.58405026" z3="7.31043836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.67759164" y3="-0.38512622" z3="7.12692656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.638031" y3="0.13151291" z3="7.02042009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.03251388" y3="-2.23306094" z3="7.53414449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.3900705" y3="0.86587772" z3="11.81025554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68953201" y3="0.79312331" z3="12.8723586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.56191938" y3="1.42421361" z3="11.76774125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15606819" y3="1.46546658" z3="11.28324002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23366285" y3="-0.51415886" z3="11.17073589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17529893" y3="-1.0839131" z3="11.28841229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.54841495" y3="-1.0776561" z3="11.70934684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.14122167" y3="-0.46931377" z3="9.68448468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.18390324" y3="-1.49732338" z3="9.2809952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.63874709" y3="0.06110729" z3="9.10881276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48722158" y3="0.21588641" z3="9.46573441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.4798592" y3="-0.10203758" z3="10.11041973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.43542429" y3="1.22496194" z3="8.98515231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5245,-3.4652,10.2372;-1.5542,-3.9295,9.985;-2.8032,-3.7705,11.2631;-2.3966,-2.3685,10.2302;-3.5995,-3.8748,9.2344;-4.5384,-3.3362,9.4624;-3.8215,-4.9579,9.3222;-3.2157,-3.5989,7.782;-4.0299,-3.9498,7.1163;-2.2909,-4.1433,7.5243;-1.736,-1.7789,7.295;-.4631,.2365,6.5002;.3935,-.4429,6.6655;-.2005,1.1985,6.9961;-.5788,.5163,4.9885;.3606,.9813,4.6215;-1.3813,1.2625,4.8173;-.8826,-.7318,4.1631;-1.8309,-1.1669,4.5271;-.1106,-1.4986,4.3645;-.9819,-.4791,2.6593;-.0267,-.0598,2.2866;-1.7485,.2973,2.4696;-1.3286,-1.7363,1.8636;-2.2963,-2.1547,2.1942;-1.3982,-1.5336,.7792;-.5652,-2.521,2.0143;-.796,-2.5841,7.3104;-1.6776,-.3851,7.1269;-2.638,.1315,7.0204;-3.0325,-2.2331,7.5341;.3901,.8659,11.8103;.6895,.7931,12.8724;-.5619,1.4242,11.7677;1.1561,1.4655,11.2832;.2337,-.5142,11.1707;1.1753,-1.0839,11.2884;-.5484,-1.0777,11.7093;-.1412,-.4693,9.6845;-.1839,-1.4973,9.281;.6387,.0611,9.1088;-1.4872,.2159,9.4657;-2.4799,-.102,10.1104;-1.4354,1.225,8.9852;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605170123483</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001754965603 0.000269492429 0.026680080401 0.008704050028</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003058615 -0.000199035 0.000112644 0.000173834 0.000242044 0.000290952 0.000456894 0.001013560 0.001316318 0.001372912 0.001852705 0.002313578 0.002562114 0.002977628 0.003658400 0.004148640 0.005957488 0.005999289 0.007094794 0.008315274 0.009546267 0.011786338 0.014443157 0.016238519 0.019294070 0.020576660 0.023695600 0.026663891 0.027142365 0.029968809 0.033342765 0.033728206 0.034633560 0.036531177 0.040257544 0.040793086 0.045039825 0.046699486 0.046907560 0.050806821 0.051188619 0.052318805 0.054999666 0.058642519 0.059038439 0.061789210 0.064880420 0.070767311 0.071325592 0.074068615 0.075472722 0.076456616 0.078851766 0.079632497 0.081330641 0.082991568 0.085848412 0.099372504 0.100092017 0.103501604 0.109207182 0.111524161 0.113394452 0.115345193 0.115676617 0.129421986 0.130539362 0.135118133 0.137906513 0.139669941 0.149494192 0.154745601 0.158120910 0.161816338 0.171757819 0.178110154 0.179028596 0.192775584 0.195181484 0.201962275 0.209760227 0.214667883 0.230132885 0.249404845 0.250415562 0.282153170 0.305647310 0.341586266 0.374295795 0.418728291 0.433295795 0.483722400 0.494463845 0.541442995 0.581111536 0.607874422 0.631461356 0.659945121 0.738137392 0.743185414 0.754549153 0.760010032 0.770226029 0.775147260 0.776752457 0.780790807 0.787448109 0.789332450 0.804314600 0.814428130 0.816983793 0.824160805 0.842075564 0.845143121 0.848129962 0.865427000 0.888038768 0.893485106 0.900074316 0.905934005 0.912474878 0.923252213 0.936038215 0.970829789 1.429794744 1.540315276</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52358791" y3="-3.46370736" z3="10.24205054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55174843" y3="-3.92337981" z3="9.98769905">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-2.79917833" y3="-3.77030854" z3="11.26844463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39977038" y3="-2.36659829" z3="10.23516748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59846771" y3="-3.8776895" z3="9.2408941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53930462" y3="-3.34298959" z3="9.47010755">
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                        <atom elementType="H" id="a7" x3="-3.81579088" y3="-4.96173754" z3="9.3295771">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21764921" y3="-3.60073268" z3="7.78784953">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.03141804" y3="-3.95559815" z3="7.12357796">
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                        <atom elementType="H" id="a10" x3="-2.29105698" y3="-4.14217283" z3="7.53005237">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.36613571" y3="0.9787518" z3="4.62048095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.37712556" y3="1.26109979" z3="4.80317644">
                           <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="a19" x3="-1.82231614" y3="-1.17193796" z3="4.51688381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.10072051" y3="-1.49812731" z3="4.35367218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9753957" y3="-0.47945166" z3="2.64975359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.02043938" y3="-0.06013116" z3="2.2763832">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a31" x3="-3.03975835" y3="-2.23481676" z3="7.53875511">
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                        </atom>
                        <atom elementType="C" id="a32" x3="0.40244293" y3="0.85603597" z3="11.82293647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71074577" y3="0.77132044" z3="12.88163613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54695314" y3="1.41976137" z3="11.79442133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16687336" y3="1.45715598" z3="11.29541051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23433105" y3="-0.51699379" z3="11.17113983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17405858" y3="-1.09225762" z3="11.27632209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.19508264" y3="-1.4794631" z3="9.27221448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62641976" y3="0.08065006" z3="9.11286674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.49635556" y3="0.22952538" z3="9.48252068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.48506222" y3="-0.08970392" z3="10.13044024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.45504831" y3="1.22948022" z3="8.98530478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605140468665</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001210885957 0.000170316766 0.023449989284 0.008703503578</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002781825 -0.000052364 0.000114493 0.000175194 0.000241992 0.000298681 0.000460217 0.001058794 0.001331532 0.001374037 0.001855912 0.002332531 0.002591095 0.002977912 0.003657359 0.004148323 0.005958594 0.006017083 0.007107246 0.008324739 0.009576243 0.011786531 0.014449084 0.016240923 0.019293844 0.020576980 0.023695766 0.026670327 0.027142075 0.029969008 0.033343035 0.033728538 0.034633071 0.036532420 0.040257643 0.040792887 0.045039208 0.046699019 0.046906075 0.050806705 0.051188400 0.052318730 0.055000036 0.058643011 0.059038657 0.061791107 0.064882346 0.070767159 0.071327878 0.074068628 0.075473397 0.076454480 0.078851812 0.079632759 0.081330625 0.082990793 0.085848118 0.099372484 0.100092105 0.103500854 0.109207115 0.111524538 0.113394389 0.115345807 0.115676563 0.129423109 0.130539957 0.135118190 0.137906114 0.139672872 0.149500415 0.154745573 0.158121694 0.161816279 0.171758974 0.178110031 0.179028815 0.192778480 0.195185553 0.201961561 0.209771790 0.214670617 0.230140597 0.249438697 0.250426795 0.282152736 0.305653977 0.341586545 0.374306982 0.418728259 0.433299070 0.483724815 0.494465646 0.541449648 0.581111618 0.607877031 0.631468965 0.659946721 0.738139742 0.743206506 0.754550511 0.760010426 0.770226031 0.775147605 0.776754518 0.780790789 0.787450164 0.789332772 0.804315111 0.814428089 0.816984165 0.824161014 0.842080446 0.845150825 0.848131533 0.865427237 0.888051893 0.893491443 0.900079796 0.905935124 0.912510113 0.923263618 0.936038234 0.970957894 1.429897879 1.540424952</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52168784" y3="-3.46030149" z3="10.24752727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54852683" y3="-3.9156395" z3="9.99093396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.79377832" y3="-3.76706591" z3="11.27482012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.4014016" y3="-2.36317592" z3="10.24003409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59701832" y3="-3.87899583" z3="9.24879949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53950348" y3="-3.34768057" z3="9.47935761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.81000775" y3="-4.96372707" z3="9.33949576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21994004" y3="-3.60210258" z3="7.79460787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.03400869" y3="-3.96148934" z3="7.13279423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.29201196" y3="-4.14120423" z3="7.53649332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75044643" y3="-1.77512452" z3="7.29898091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.48097313" y3="0.23473623" z3="6.48595398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.37394608" y3="-0.44326159" z3="6.66497005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.22600668" y3="1.19822922" z3="6.98399382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.5752326" y3="0.51383777" z3="4.97250959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.36825181" y3="0.97956483" z3="4.61733914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.37645807" y3="1.25899893" z3="4.791162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86908533" y3="-0.73497946" z3="4.1450341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81455456" y3="-1.17638658" z3="4.50882106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09188843" y3="-1.49693825" z3="4.34546646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96938175" y3="-0.47984898" z3="2.64180617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01481949" y3="-0.05924603" z3="2.26891932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73661902" y3="0.29651577" z3="2.45468244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.31706835" y3="-1.73536045" z3="1.84391316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.28438164" y3="-2.15417184" z3="2.1750307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38832172" y3="-1.53015469" z3="0.76002892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.55368858" y3="-2.52061268" z3="1.99169383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.80367865" y3="-2.57499979" z3="7.34444236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.70360191" y3="-0.39168058" z3="7.08886121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.66387384" y3="0.12568818" z3="6.98638978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.04727692" y3="-2.23687099" z3="7.54278251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41241441" y3="0.8434787" z3="11.83413443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72480586" y3="0.74787045" z3="12.89030101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53406917" y3="1.41207181" z3="11.81513524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17708776" y3="1.44589229" z3="11.30854921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23508122" y3="-0.52267431" z3="11.17061479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.1722229" y3="-1.10319665" z3="11.2652354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.54576048" y3="-1.08991116" z3="11.70702206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.15609856" y3="-0.44374257" z3="9.69027433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.20430124" y3="-1.46155868" z3="9.25950455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.6158877" y3="0.10061859" z3="9.11706112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.5025526" y3="0.24467844" z3="9.50341955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.48711487" y3="-0.07375779" z3="10.1527204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.47292068" y3="1.23306618" z3="8.98075554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5217,-3.4603,10.2475;-1.5485,-3.9156,9.9909;-2.7938,-3.7671,11.2748;-2.4014,-2.3632,10.24;-3.597,-3.879,9.2488;-4.5395,-3.3477,9.4794;-3.81,-4.9637,9.3395;-3.2199,-3.6021,7.7946;-4.034,-3.9615,7.1328;-2.292,-4.1412,7.5365;-1.7504,-1.7751,7.299;-.481,.2347,6.486;.3739,-.4433,6.665;-.226,1.1982,6.984;-.5752,.5138,4.9725;.3683,.9796,4.6173;-1.3765,1.259,4.7912;-.8691,-.735,4.145;-1.8146,-1.1764,4.5088;-.0919,-1.4969,4.3455;-.9694,-.4798,2.6418;-.0148,-.0592,2.2689;-1.7366,.2965,2.4547;-1.3171,-1.7354,1.8439;-2.2844,-2.1542,2.175;-1.3883,-1.5302,.76;-.5537,-2.5206,1.9917;-.8037,-2.575,7.3444;-1.7036,-.3917,7.0889;-2.6639,.1257,6.9864;-3.0473,-2.2369,7.5428;.4124,.8435,11.8341;.7248,.7479,12.8903;-.5341,1.4121,11.8151;1.1771,1.4459,11.3085;.2351,-.5227,11.1706;1.1722,-1.1032,11.2652;-.5458,-1.0899,11.707;-.1561,-.4437,9.6903;-.2043,-1.4616,9.2595;.6159,.1006,9.1171;-1.5026,.2447,9.5034;-2.4871,-.0738,10.1527;-1.4729,1.2331,8.9808;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605128054068</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002994564984 0.000386924971 0.032509517657 0.008703806244</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001631281 -0.000952664 0.000105592 0.000176118 0.000243643 0.000289272 0.000454641 0.000933313 0.001309720 0.001375015 0.001848944 0.002337389 0.002583431 0.002974724 0.003655722 0.004149053 0.005958444 0.006039657 0.007142614 0.008345574 0.009638781 0.011786437 0.014463533 0.016246878 0.019295505 0.020577178 0.023694918 0.026714180 0.027148459 0.029979760 0.033345498 0.033728998 0.034632556 0.036541965 0.040257587 0.040798828 0.045068055 0.046699954 0.046909323 0.050808054 0.051191415 0.052322022 0.055002073 0.058642199 0.059037549 0.061797717 0.064889802 0.070769133 0.071339791 0.074068188 0.075475595 0.076474404 0.078852484 0.079635298 0.081330980 0.082989978 0.085873059 0.099372600 0.100092285 0.103510391 0.109207080 0.111524408 0.113394520 0.115345975 0.115676623 0.129422633 0.130540040 0.135119998 0.137911439 0.139671432 0.149519106 0.154749077 0.158128999 0.161816319 0.171761651 0.178113962 0.179034834 0.192777907 0.195194889 0.201960495 0.209787823 0.214753279 0.230161559 0.249436684 0.250426926 0.282153078 0.305659915 0.341585716 0.374310327 0.418728264 0.433299244 0.483726142 0.494464770 0.541449831 0.581111593 0.607877214 0.631494094 0.659952239 0.738146961 0.743291914 0.754551103 0.760010305 0.770226045 0.775147613 0.776756412 0.780793247 0.787450844 0.789332763 0.804315404 0.814428135 0.816985916 0.824161132 0.842084212 0.845151088 0.848131442 0.865427104 0.888052114 0.893495710 0.900079623 0.905934452 0.912511668 0.923263029 0.936038471 0.970956822 1.430270816 1.540423577</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52767539" y3="-3.47028883" z3="10.23986273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5554438" y3="-3.92906302" z3="9.98617856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80501122" y3="-3.7777579" z3="11.26548211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.40289455" y3="-2.37381486" z3="10.23519158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.60052876" y3="-3.88277463" z3="9.23601134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.54180587" y3="-3.34823229" z3="9.46387113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.81796713" y3="-4.96678869" z3="9.32369689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21648798" y3="-3.60379953" z3="7.78407667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02813125" y3="-3.96099004" z3="7.11805811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.28812589" y3="-4.14369708" z3="7.52891429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74219649" y3="-1.7780414" z3="7.29606339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.47077401" y3="0.23212977" z3="6.48685225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.38306919" y3="-0.44791166" z3="6.66353569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.21395215" y3="1.19367911" z3="6.98795501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.56593556" y3="0.51532738" z3="4.97397027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.37953279" y3="0.97574404" z3="4.61671182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.36330516" y3="1.26551784" z3="4.79553843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87034017" y3="-0.73170518" z3="4.14792345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81704458" y3="-1.16661531" z3="4.51619409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09736192" y3="-1.49836626" z3="4.3466107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9753474" y3="-0.47863923" z3="2.64484779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.02070809" y3="-0.06232749" z3="2.26716031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74071065" y3="0.29996044" z3="2.45920253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.33081801" y3="-1.73518955" z3="1.85181064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.29832749" y3="-2.14955033" z3="2.18832148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40560337" y3="-1.53328671" z3="0.76749422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.56966676" y3="-2.5226872" z3="1.99927393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.79650875" y3="-2.57986826" z3="7.34300611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.69490966" y3="-0.39547499" z3="7.08522001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.6544493" y3="0.12366916" z3="6.98550847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.04095162" y3="-2.23862402" z3="7.53623418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40919322" y3="0.86120087" z3="11.82775795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72301814" y3="0.78037997" z3="12.88443203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54104464" y3="1.42298976" z3="11.80323492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1692153" y3="1.46235406" z3="11.29376581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23968515" y3="-0.51310049" z3="11.18042225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.18074921" y3="-1.08621442" z3="11.27917784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.53670747" y3="-1.07930372" z3="11.72491017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.15544668" y3="-0.4510511" z3="9.70041182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.20941183" y3="-1.4726794" z3="9.28042194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61645313" y3="0.08428213" z3="9.11878567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.4992326" y3="0.24052038" z3="9.5133984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.48634404" y3="-0.07784444" z3="10.15717972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.46810768" y3="1.22732041" z3="8.98769613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5277,-3.4703,10.2399;-1.5554,-3.9291,9.9862;-2.805,-3.7778,11.2655;-2.4029,-2.3738,10.2352;-3.6005,-3.8828,9.236;-4.5418,-3.3482,9.4639;-3.818,-4.9668,9.3237;-3.2165,-3.6038,7.7841;-4.0281,-3.961,7.1181;-2.2881,-4.1437,7.5289;-1.7422,-1.778,7.2961;-.4708,.2321,6.4869;.3831,-.4479,6.6635;-.214,1.1937,6.988;-.5659,.5153,4.974;.3795,.9757,4.6167;-1.3633,1.2655,4.7955;-.8703,-.7317,4.1479;-1.817,-1.1666,4.5162;-.0974,-1.4984,4.3466;-.9753,-.4786,2.6448;-.0207,-.0623,2.2672;-1.7407,.3,2.4592;-1.3308,-1.7352,1.8518;-2.2983,-2.1496,2.1883;-1.4056,-1.5333,.7675;-.5697,-2.5227,1.9993;-.7965,-2.5799,7.343;-1.6949,-.3955,7.0852;-2.6544,.1237,6.9855;-3.041,-2.2386,7.5362;.4092,.8612,11.8278;.723,.7804,12.8844;-.541,1.423,11.8032;1.1692,1.4624,11.2938;.2397,-.5131,11.1804;1.1807,-1.0862,11.2792;-.5367,-1.0793,11.7249;-.1554,-.4511,9.7004;-.2094,-1.4727,9.2804;.6165,.0843,9.1188;-1.4992,.2405,9.5134;-2.4863,-.0778,10.1572;-1.4681,1.2273,8.9877;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605024495326</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004701859882 0.000602268790 0.034114023399 0.008704435020</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003226093 -0.000443694 0.000117229 0.000176280 0.000243436 0.000307884 0.000468126 0.001257783 0.001374474 0.001671059 0.001869895 0.002380451 0.002916164 0.003135938 0.003681766 0.004149980 0.005959142 0.006097570 0.007242147 0.008455881 0.010240668 0.011786223 0.014571385 0.016274784 0.019305877 0.020577140 0.023694499 0.026835607 0.027197934 0.030036358 0.033364861 0.033740514 0.034637001 0.036556621 0.040258900 0.040865132 0.045327246 0.046704661 0.046931872 0.050818287 0.051201754 0.052325900 0.055035147 0.058651411 0.059043217 0.061869617 0.064968092 0.070791891 0.071420734 0.074076353 0.075525029 0.076561500 0.078858390 0.079660910 0.081338748 0.082990275 0.086067190 0.099373558 0.100092373 0.103564936 0.109207534 0.111527030 0.113394500 0.115347495 0.115680471 0.129429582 0.130540051 0.135125621 0.137926108 0.139677332 0.149621138 0.154772100 0.158156863 0.161817913 0.171774456 0.178125402 0.179037717 0.192778086 0.195233682 0.201961320 0.209838699 0.215101601 0.230251851 0.249437700 0.250435321 0.282154096 0.305665363 0.341587905 0.374311302 0.418729807 0.433312005 0.483726361 0.494468280 0.541454746 0.581112865 0.607882081 0.631579656 0.659976837 0.738173670 0.743616181 0.754554249 0.760012782 0.770226178 0.775148317 0.776757105 0.780798949 0.787482155 0.789334864 0.804316607 0.814428153 0.816987686 0.824162345 0.842097242 0.845151591 0.848131597 0.865432039 0.888062652 0.893496555 0.900080222 0.905940517 0.912546139 0.923269471 0.936039547 0.970972842 1.432012328 1.540444936</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52906883" y3="-3.46614797" z3="10.24428234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.55426535" y3="-3.92063158" z3="9.99213715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80573618" y3="-3.77485993" z3="11.26972762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.41029312" y3="-2.36825062" z3="10.23798036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59930534" y3="-3.88578536" z3="9.24042303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.54411547" y3="-3.35734843" z3="9.46804385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.81007222" y3="-4.97133048" z3="9.32753069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.21696035" y3="-3.60599243" z3="7.78839619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02821053" y3="-3.9625506" z3="7.12215413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.28813811" y3="-4.14423923" z3="7.53204964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74749164" y3="-1.77747311" z3="7.30603463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.47605859" y3="0.23109668" z3="6.4964393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.37790016" y3="-0.44801953" z3="6.67507366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.21810465" y3="1.19559882" z3="6.98972326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.57186209" y3="0.50643355" z3="4.98191415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.37365453" y3="0.96918491" z3="4.62747346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.37008736" y3="1.25451942" z3="4.79832429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86739019" y3="-0.74022649" z3="4.15112737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81297015" y3="-1.1826941" z3="4.513415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08995456" y3="-1.50309273" z3="4.34710647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96962881" y3="-0.47981022" z3="2.6482777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.0132102" y3="-0.06449463" z3="2.27400968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73200954" y3="0.30231922" z3="2.46523363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.32820929" y3="-1.72999865" z3="1.8463081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.29711569" y3="-2.14393713" z3="2.17911345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.40260924" y3="-1.51963424" z3="0.76355575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.56931212" y3="-2.52097196" z3="1.98707888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.80084612" y3="-2.57480847" z3="7.34525322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.6965779" y3="-0.3879628" z3="7.11406904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.65778814" y3="0.12414955" z3="6.99357747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.04278625" y3="-2.2389817" z3="7.54040262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41661276" y3="0.85621301" z3="11.82882405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73770855" y3="0.7598216" z3="12.88333738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52890966" y3="1.4281457" z3="11.81693108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17993941" y3="1.45577004" z3="11.29775052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23140772" y3="-0.51035447" z3="11.16751692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.16612322" y3="-1.09482681" z3="11.26588915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55266259" y3="-1.07192062" z3="11.70511831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.15471054" y3="-0.43894379" z3="9.68585258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.19416587" y3="-1.45980206" z3="9.26418489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61904042" y3="0.10580198" z3="9.11522652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.50617252" y3="0.23658614" z3="9.47928438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.49060123" y3="-0.08677313" z3="10.13380332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.47334814" y3="1.23560992" z3="8.98241762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5291,-3.4661,10.2443;-1.5543,-3.9206,9.9921;-2.8057,-3.7749,11.2697;-2.4103,-2.3683,10.238;-3.5993,-3.8858,9.2404;-4.5441,-3.3573,9.468;-3.8101,-4.9713,9.3275;-3.217,-3.606,7.7884;-4.0282,-3.9626,7.1222;-2.2881,-4.1442,7.532;-1.7475,-1.7775,7.306;-.4761,.2311,6.4964;.3779,-.448,6.6751;-.2181,1.1956,6.9897;-.5719,.5064,4.9819;.3737,.9692,4.6275;-1.3701,1.2545,4.7983;-.8674,-.7402,4.1511;-1.813,-1.1827,4.5134;-.09,-1.5031,4.3471;-.9696,-.4798,2.6483;-.0132,-.0645,2.274;-1.732,.3023,2.4652;-1.3282,-1.73,1.8463;-2.2971,-2.1439,2.1791;-1.4026,-1.5196,.7636;-.5693,-2.521,1.9871;-.8008,-2.5748,7.3453;-1.6966,-.388,7.1141;-2.6578,.1241,6.9936;-3.0428,-2.239,7.5404;.4166,.8562,11.8288;.7377,.7598,12.8833;-.5289,1.4281,11.8169;1.1799,1.4558,11.2978;.2314,-.5104,11.1675;1.1661,-1.0948,11.2659;-.5527,-1.0719,11.7051;-.1547,-.4389,9.6859;-.1942,-1.4598,9.2642;.619,.1058,9.1152;-1.5062,.2366,9.4793;-2.4906,-.0868,10.1338;-1.4733,1.2356,8.9824;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605132005431</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004120836349 0.000531619724 0.029249495854 0.008704571397</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001643440 -0.000502854 0.000164866 0.000174873 0.000243119 0.000383288 0.000396074 0.000583894 0.001302295 0.001376595 0.001851279 0.002363494 0.002882525 0.003063478 0.003684460 0.004151370 0.005959583 0.006121225 0.007265739 0.008509980 0.011268282 0.011796491 0.014695428 0.016348376 0.019327177 0.020578999 0.023696063 0.026934320 0.027311127 0.030151417 0.033370957 0.033741649 0.034655017 0.036623482 0.040259513 0.040920468 0.045631494 0.046714506 0.047002106 0.050825903 0.051239209 0.052345173 0.055071794 0.058652160 0.059041392 0.061946559 0.065046194 0.070805988 0.071544497 0.074080058 0.075550053 0.076797503 0.078871717 0.079701435 0.081342764 0.083000493 0.086363036 0.099376659 0.100094163 0.103661620 0.109207664 0.111526903 0.113396262 0.115348903 0.115682268 0.129434873 0.130543019 0.135139769 0.137962254 0.139679617 0.149803110 0.154799530 0.158212527 0.161818607 0.171801626 0.178144413 0.179037995 0.192780564 0.195310132 0.201961873 0.209997009 0.215723762 0.230326549 0.249437056 0.250433798 0.282165379 0.305675527 0.341590640 0.374352462 0.418732595 0.433319214 0.483726229 0.494542849 0.541455672 0.581112909 0.607882663 0.631700037 0.659997303 0.738212767 0.743943967 0.754561908 0.760013195 0.770226262 0.775150185 0.776757621 0.780808714 0.787486416 0.789336825 0.804320267 0.814431193 0.817005056 0.824164799 0.842128279 0.845163522 0.848132982 0.865432295 0.888086849 0.893545252 0.900086747 0.905943023 0.912561316 0.923279139 0.936042123 0.971005075 1.434301994 1.540570241</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51991805" y3="-3.45727906" z3="10.24986115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.54611127" y3="-3.91075287" z3="9.99235073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.79042966" y3="-3.76548277" z3="11.27715096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.40225536" y3="-2.35959634" z3="10.24235352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59551427" y3="-3.87787282" z3="9.25222506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53894666" y3="-3.34909221" z3="9.48456653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.80582394" y3="-4.96320264" z3="9.34196271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22126518" y3="-3.59951424" z3="7.79766848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.03626168" y3="-3.95781459" z3="7.13676189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.29368123" y3="-4.13788353" z3="7.53705179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75447042" y3="-1.77163109" z3="7.30239438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.48497341" y3="0.23721255" z3="6.49017509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.37044715" y3="-0.4395452" z3="6.67106294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.38295565" y3="1.25306167" z3="4.79110622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86836229" y3="-0.73987144" z3="4.14749177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81291889" y3="-1.18570199" z3="4.50848465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08827792" y3="-1.49891839" z3="4.3476596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96703787" y3="-0.48250838" z3="2.64407676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01243366" y3="-0.0599661" z3="2.27333254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="-1.31217814" y3="-1.73620901" z3="1.84201597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.27891085" y3="-2.15796175" z3="2.17126026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.38376644" y3="-1.52720709" z3="0.75879489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.54736801" y3="-2.52064728" z3="1.98665718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.80763007" y3="-2.56995557" z3="7.34065064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.70548684" y3="-0.38527199" z3="7.10239314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.66620885" y3="0.13025341" z3="6.99440495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.0492586" y3="-2.23343059" z3="7.54662082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41354323" y3="0.83646178" z3="11.83594632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73364095" y3="0.73057211" z3="12.88956319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53256097" y3="1.4068689" z3="11.82868505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17606456" y3="1.44220492" z3="11.31062553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23091621" y3="-0.52402405" z3="11.1623681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.16568741" y3="-1.10876057" z3="11.25576838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55326673" y3="-1.09140397" z3="11.69399585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.15485608" y3="-0.43840403" z3="9.68127823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.19585068" y3="-1.4552458" z3="9.24870499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61878981" y3="0.11100264" z3="9.11484539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.50444853" y3="0.24318744" z3="9.4861178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.48859395" y3="-0.07880881" z3="10.13771484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.47316642" y3="1.23824338" z3="8.97918999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5199,-3.4573,10.2499;-1.5461,-3.9108,9.9924;-2.7904,-3.7655,11.2772;-2.4023,-2.3596,10.2424;-3.5955,-3.8779,9.2522;-4.5389,-3.3491,9.4846;-3.8058,-4.9632,9.342;-3.2213,-3.5995,7.7977;-4.0363,-3.9578,7.1368;-2.2937,-4.1379,7.5371;-1.7545,-1.7716,7.3024;-.485,.2372,6.4902;.3704,-.4395,6.6711;-.23,1.203,6.9831;-.5802,.5102,4.9756;.3627,.9777,4.6211;-1.383,1.2531,4.7911;-.8684,-.7399,4.1475;-1.8129,-1.1857,4.5085;-.0883,-1.4989,4.3477;-.967,-.4825,2.6441;-.0124,-.06,2.2733;-1.7348,.2934,2.4572;-1.3122,-1.7362,1.842;-2.2789,-2.158,2.1713;-1.3838,-1.5272,.7588;-.5474,-2.5206,1.9867;-.8076,-2.57,7.3407;-1.7055,-.3853,7.1024;-2.6662,.1303,6.9944;-3.0493,-2.2334,7.5466;.4135,.8365,11.8359;.7336,.7306,12.8896;-.5326,1.4069,11.8287;1.1761,1.4422,11.3106;.2309,-.524,11.1624;1.1657,-1.1088,11.2558;-.5533,-1.0914,11.694;-.1549,-.4384,9.6813;-.1959,-1.4552,9.2487;.6188,.111,9.1148;-1.5044,.2432,9.4861;-2.4886,-.0788,10.1377;-1.4732,1.2382,8.9792;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605185845694</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000571293657 0.000124549490 0.027528477713 0.008703135238</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001800357 -0.000501140 0.000163452 0.000174921 0.000243373 0.000380907 0.000405649 0.000582599 0.001312298 0.001382815 0.001852398 0.002353818 0.002922400 0.003096446 0.003679012 0.004151213 0.005959348 0.006143006 0.007266909 0.008503405 0.011165498 0.011799420 0.014671693 0.016336796 0.019322086 0.020578714 0.023696436 0.026929928 0.027314247 0.030154928 0.033369448 0.033740183 0.034656122 0.036616217 0.040259868 0.040922877 0.045639684 0.046714247 0.047004574 0.050825732 0.051239591 0.052345929 0.055071880 0.058651424 0.059039971 0.061948774 0.065045556 0.070807467 0.071551327 0.074079434 0.075550217 0.076795475 0.078872070 0.079702460 0.081343588 0.082998565 0.086364177 0.099376649 0.100094043 0.103664439 0.109207763 0.111527320 0.113396310 0.115349050 0.115682713 0.129434622 0.130542998 0.135139134 0.137961164 0.139678867 0.149806937 0.154802541 0.158229354 0.161819632 0.171799381 0.178142325 0.179034144 0.192782409 0.195308565 0.201970789 0.210006137 0.215759317 0.230324477 0.249422764 0.250433417 0.282166346 0.305679550 0.341590885 0.374382266 0.418733212 0.433320027 0.483728231 0.494542077 0.541455564 0.581112939 0.607883049 0.631718143 0.659997618 0.738213366 0.743955268 0.754561850 0.760013084 0.770226248 0.775150202 0.776758714 0.780809460 0.787485403 0.789336779 0.804320092 0.814431171 0.817002665 0.824164762 0.842133352 0.845163541 0.848133097 0.865432153 0.888086611 0.893547038 0.900086626 0.905942802 0.912559873 0.923278997 0.936042190 0.971011378 1.434301501 1.540570993</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51014464" y3="-3.4468973" z3="10.2548408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.53746336" y3="-3.89992455" z3="9.99216281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.77437361" y3="-3.75437261" z3="11.2840186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39379586" y3="-2.34900068" z3="10.24557378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.59143968" y3="-3.86915312" z3="9.26397538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5334117" y3="-3.33976278" z3="9.50079783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.80149891" y3="-4.95430237" z3="9.35670168">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22560351" y3="-3.59370477" z3="7.80668356">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.04474291" y3="-3.95249029" z3="7.15116658">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.29988937" y3="-4.1330465" z3="7.54149631">
                           <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="a15" x3="-0.59105653" y3="0.51386272" z3="4.97325623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.34917047" y3="0.98634668" z3="4.61788904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.39800638" y3="1.25193492" z3="4.78776674">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8714333" y3="-0.73891297" z3="4.14653567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81534148" y3="-1.18821883" z3="4.504843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08875139" y3="-1.49416763" z3="4.35080734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96542622" y3="-0.48447077" z3="2.64230307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01241022" y3="-0.05465329" z3="2.27571302">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a25" x3="-2.26094558" y3="-2.17170714" z3="2.16481008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.36399918" y3="-1.53487428" z3="0.75623449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.5252967" y3="-2.51982789" z3="1.98933989">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.67251775" y3="0.13631358" z3="7.00088502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.05411097" y3="-2.22795288" z3="7.5519266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40771791" y3="0.81739011" z3="11.83964274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72127646" y3="0.70304363" z3="12.89361188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53789277" y3="1.38708845" z3="11.83115042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1734016" y3="1.42749115" z3="11.32425955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22822792" y3="-0.53737166" z3="11.15409561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.16289107" y3="-1.12252718" z3="11.24584736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55749313" y3="-1.10954395" z3="11.67818751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.15238672" y3="-0.43985601" z3="9.67244658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.19198643" y3="-1.45371042" z3="9.23279087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62381629" y3="0.11318967" z3="9.11300878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.50138339" y3="0.24402295" z3="9.47600353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.48565925" y3="-0.07563295" z3="10.1303389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.46617744" y3="1.24192529" z3="8.97453404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605239939171</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000924266278 0.000169949229 0.030491716963 0.008705563394</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001602422 -0.000424479 0.000116087 0.000175899 0.000208724 0.000272126 0.000389418 0.000545824 0.001315405 0.001383920 0.001851949 0.002353056 0.002925315 0.003104690 0.003680312 0.004152202 0.005959976 0.006148715 0.007274177 0.008503404 0.011175052 0.011799296 0.014672879 0.016339932 0.019322966 0.020579022 0.023697039 0.026930135 0.027314146 0.030155182 0.033369460 0.033745388 0.034656030 0.036619864 0.040259906 0.040922858 0.045641220 0.046714226 0.047004428 0.050825947 0.051239628 0.052345800 0.055073407 0.058651517 0.059039864 0.061948825 0.065047567 0.070807578 0.071552104 0.074079552 0.075550225 0.076799538 0.078872505 0.079703570 0.081343559 0.082999032 0.086369168 0.099376947 0.100094163 0.103664822 0.109207788 0.111527442 0.113396395 0.115349131 0.115682797 0.129437187 0.130544440 0.135139688 0.137962717 0.139682394 0.149809711 0.154802587 0.158228977 0.161820026 0.171804055 0.178143600 0.179036102 0.192785367 0.195311370 0.201974715 0.210005840 0.215764882 0.230324383 0.249423441 0.250433841 0.282167904 0.305680372 0.341591345 0.374394586 0.418733322 0.433324395 0.483729889 0.494547214 0.541455742 0.581112983 0.607883847 0.631718310 0.659998265 0.738213998 0.743959031 0.754562019 0.760012939 0.770226234 0.775150706 0.776759206 0.780809525 0.787491312 0.789337084 0.804320197 0.814432788 0.817007664 0.824164991 0.842135072 0.845163537 0.848133162 0.865432177 0.888088792 0.893549211 0.900088384 0.905943204 0.912559571 0.923280451 0.936042210 0.971033149 1.434349709 1.540607917</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.5035355" y3="-3.43951514" z3="10.26047497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.53141506" y3="-3.89129154" z3="9.99390472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.76262597" y3="-3.74586451" z3="11.29126929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.38855508" y3="-2.34174122" z3="10.24941455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58868453" y3="-3.86392338" z3="9.27486776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53017472" y3="-3.33535605" z3="9.5154806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.79702688" y3="-4.94918058" z3="9.36979858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.22957402" y3="-3.58913842" z3="7.81570468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.05110886" y3="-3.95033515" z3="7.16437565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.30421621" y3="-4.1274989" z3="7.54719883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76933577" y3="-1.76166653" z3="7.29835313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.50435052" y3="0.24873669" z3="6.48089623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.35411928" y3="-0.42342055" z3="6.66450348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.25451725" y3="1.21690769" z3="6.97177921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.59841996" y3="0.51701406" z3="4.96579261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.34026414" y3="0.99368137" z3="4.61230185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.40874545" y3="1.25056703" z3="4.77742221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87029871" y3="-0.73862794" z3="4.14068976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81289642" y3="-1.19189226" z3="4.49739656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08464286" y3="-1.48972687" z3="4.34886771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.96111095" y3="-0.48714183" z3="2.63595001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.0097422" y3="-0.05169247" z3="2.27188875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73851978" y3="0.27708178" z3="2.44079269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.28094387" y3="-1.7479936" z3="1.83465167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.2439963" y3="-2.18336508" z3="2.15682536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.3463362" y3="-1.54292624" z3="0.75032125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.50565454" y3="-2.52046209" z3="1.98804019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.8218265" y3="-2.55959571" z3="7.32911454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.72274913" y3="-0.37708056" z3="7.09315818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.6836016" y3="0.14025588" z3="6.99628298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06138973" y3="-2.22374767" z3="7.55913962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40881585" y3="0.79820607" z3="11.84941748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72592851" y3="0.67255191" z3="12.90163352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53779325" y3="1.36760342" z3="11.85022919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17230593" y3="1.41426827" z3="11.33771512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22904152" y3="-0.54948152" z3="11.14999912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.16388508" y3="-1.13550826" z3="11.23377085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55558708" y3="-1.12744049" z3="11.66930659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.15398398" y3="-0.43557645" z3="9.67016473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.19557261" y3="-1.44444207" z3="9.21828938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62131802" y3="0.12289549" z3="9.11482561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.50160159" y3="0.25331145" z3="9.48532899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.48368414" y3="-0.06350199" z3="10.14177481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.4698229" y3="1.24544128" z3="8.97325986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.5035,-3.4395,10.2605;-1.5314,-3.8913,9.9939;-2.7626,-3.7459,11.2913;-2.3886,-2.3417,10.2494;-3.5887,-3.8639,9.2749;-4.5302,-3.3354,9.5155;-3.797,-4.9492,9.3698;-3.2296,-3.5891,7.8157;-4.0511,-3.9503,7.1644;-2.3042,-4.1275,7.5472;-1.7693,-1.7617,7.2984;-.5044,.2487,6.4809;.3541,-.4234,6.6645;-.2545,1.2169,6.9718;-.5984,.517,4.9658;.3403,.9937,4.6123;-1.4087,1.2506,4.7774;-.8703,-.7386,4.1407;-1.8129,-1.1919,4.4974;-.0846,-1.4897,4.3489;-.9611,-.4871,2.636;-.0097,-.0517,2.2719;-1.7385,.2771,2.4408;-1.2809,-1.748,1.8347;-2.244,-2.1834,2.1568;-1.3463,-1.5429,.7503;-.5057,-2.5205,1.988;-.8218,-2.5596,7.3291;-1.7227,-.3771,7.0932;-2.6836,.1403,6.9963;-3.0614,-2.2237,7.5591;.4088,.7982,11.8494;.7259,.6726,12.9016;-.5378,1.3676,11.8502;1.1723,1.4143,11.3377;.229,-.5495,11.15;1.1639,-1.1355,11.2338;-.5556,-1.1274,11.6693;-.154,-.4356,9.6702;-.1956,-1.4444,9.2183;.6213,.1229,9.1148;-1.5016,.2533,9.4853;-2.4837,-.0635,10.1418;-1.4698,1.2454,8.9733;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605268026620</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001138898804 0.000189870480 0.030231129857 0.008705688227</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.001471915 -0.000600393 0.000083518 0.000182083 0.000203860 0.000249387 0.000445330 0.000546908 0.001317440 0.001387990 0.001851867 0.002357801 0.002925990 0.003116619 0.003682408 0.004154317 0.005960196 0.006167349 0.007318281 0.008508922 0.011198179 0.011801822 0.014672123 0.016339195 0.019323227 0.020579875 0.023696899 0.026931094 0.027316024 0.030154978 0.033370133 0.033750205 0.034657923 0.036624130 0.040259964 0.040922772 0.045641075 0.046714122 0.047003888 0.050825900 0.051239586 0.052345428 0.055072902 0.058650676 0.059040320 0.061947840 0.065046841 0.070807998 0.071551266 0.074079368 0.075549556 0.076801388 0.078872647 0.079703549 0.081343732 0.083000329 0.086368781 0.099377544 0.100094286 0.103664387 0.109207677 0.111527662 0.113396398 0.115349538 0.115682827 0.129437836 0.130546163 0.135139600 0.137963134 0.139687322 0.149810791 0.154802808 0.158228886 0.161820439 0.171810409 0.178145074 0.179036126 0.192790384 0.195314988 0.201983477 0.210006516 0.215763352 0.230323005 0.249432949 0.250433341 0.282167328 0.305688682 0.341591075 0.374403929 0.418733346 0.433331595 0.483733919 0.494547407 0.541455672 0.581112985 0.607884127 0.631726320 0.659998260 0.738213976 0.743961923 0.754562092 0.760012746 0.770226231 0.775150750 0.776762140 0.780809621 0.787496906 0.789337330 0.804320387 0.814434244 0.817009059 0.824165532 0.842139290 0.845165001 0.848133603 0.865432992 0.888091119 0.893549227 0.900088855 0.905942780 0.912560264 0.923281402 0.936042179 0.971109338 1.434357632 1.540663120</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49856867" y3="-3.43138899" z3="10.26571474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52587302" y3="-3.88018902" z3="9.99645227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.75301826" y3="-3.73633621" z3="11.29811242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.38674989" y3="-2.33342757" z3="10.25221676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58592681" y3="-3.86120692" z3="9.28484249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52837216" y3="-3.33542153" z3="9.52795025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.790239" y3="-4.94699154" z3="9.38301677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23330809" y3="-3.58847112" z3="7.82356632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.05681834" y3="-3.95343855" z3="7.17664766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.30772091" y3="-4.12552268" z3="7.55319181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77722389" y3="-1.75926542" z3="7.30086346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.5157641" y3="0.25090719" z3="6.47541504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.34344052" y3="-0.41896752" z3="6.66410359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.27023898" y3="1.22044217" z3="6.96623348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.60395504" y3="0.51735827" z3="4.95992464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.33373578" y3="0.9982868" z3="4.60959452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.41739672" y3="1.24648183" z3="4.76786616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86696422" y3="-0.74046289" z3="4.13555345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80759719" y3="-1.19880999" z3="4.49112735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07721402" y3="-1.48688188" z3="4.34542347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95589278" y3="-0.48875928" z3="2.63089255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00554708" y3="-0.04906083" z3="2.26935115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73582762" y3="0.27263007" z3="2.43522027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.26920122" y3="-1.74952917" z3="1.82727968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.2313295" y3="-2.18889939" z3="2.14667617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.33293242" y3="-1.54274863" z3="0.74319619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.49141777" y3="-2.51930043" z3="1.98099844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.82601945" y3="-2.55541688" z3="7.34538762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.73606072" y3="-0.37774752" z3="7.07998551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.69702758" y3="0.13966013" z3="6.98693853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.0693382" y3="-2.2238327" z3="7.56211776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.4147764" y3="0.77986197" z3="11.85862909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.7260179" y3="0.64232078" z3="12.90998271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52733175" y3="1.35453583" z3="11.86033343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18417866" y3="1.39648657" z3="11.35692653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22816792" y3="-0.55927051" z3="11.14470137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.15972034" y3="-1.15105804" z3="11.22127405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55949728" y3="-1.13935252" z3="11.65658053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.15542729" y3="-0.42541281" z3="9.66680045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.19668878" y3="-1.42809642" z3="9.20011461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.61855914" y3="0.14155819" z3="9.11800246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.50329049" y3="0.26475814" z3="9.4935448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.48169709" y3="-0.05067652" z3="10.15377745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.47948209" y3="1.25004286" z3="8.96584488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4986,-3.4314,10.2657;-1.5259,-3.8802,9.9965;-2.753,-3.7363,11.2981;-2.3867,-2.3334,10.2522;-3.5859,-3.8612,9.2848;-4.5284,-3.3354,9.528;-3.7902,-4.947,9.383;-3.2333,-3.5885,7.8236;-4.0568,-3.9534,7.1766;-2.3077,-4.1255,7.5532;-1.7772,-1.7593,7.3009;-.5158,.2509,6.4754;.3434,-.419,6.6641;-.2702,1.2204,6.9662;-.604,.5174,4.9599;.3337,.9983,4.6096;-1.4174,1.2465,4.7679;-.867,-.7405,4.1356;-1.8076,-1.1988,4.4911;-.0772,-1.4869,4.3454;-.9559,-.4888,2.6309;-.0055,-.0491,2.2694;-1.7358,.2726,2.4352;-1.2692,-1.7495,1.8273;-2.2313,-2.1889,2.1467;-1.3329,-1.5427,.7432;-.4914,-2.5193,1.981;-.826,-2.5554,7.3454;-1.7361,-.3777,7.08;-2.697,.1397,6.9869;-3.0693,-2.2238,7.5621;.4148,.7799,11.8586;.726,.6423,12.91;-.5273,1.3545,11.8603;1.1842,1.3965,11.3569;.2282,-.5593,11.1447;1.1597,-1.1511,11.2213;-.5595,-1.1394,11.6566;-.1554,-.4254,9.6668;-.1967,-1.4281,9.2001;.6186,.1416,9.118;-1.5033,.2648,9.4935;-2.4817,-.0507,10.1538;-1.4795,1.25,8.9658;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605308526676</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002083948742 0.000346815699 0.026626360835 0.008701817892</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002240232 -0.000123035 0.000179731 0.000184027 0.000209521 0.000344911 0.000513791 0.000629691 0.001323467 0.001395799 0.001855597 0.002359915 0.002926599 0.003116829 0.003682485 0.004157988 0.005961812 0.006185105 0.007398181 0.008524531 0.011199309 0.011803392 0.014676723 0.016340488 0.019323136 0.020580204 0.023697663 0.026945995 0.027341138 0.030158485 0.033371237 0.033759145 0.034657101 0.036623320 0.040260077 0.040925518 0.045644813 0.046715883 0.047018136 0.050825904 0.051240742 0.052345524 0.055074315 0.058649807 0.059039005 0.061950201 0.065050979 0.070809870 0.071557195 0.074079578 0.075549517 0.076807813 0.078872659 0.079703966 0.081344229 0.083001578 0.086379431 0.099378776 0.100094392 0.103677626 0.109207591 0.111527935 0.113396554 0.115350471 0.115683028 0.129446749 0.130548656 0.135140390 0.137964011 0.139699327 0.149811889 0.154806456 0.158232936 0.161821145 0.171813151 0.178145150 0.179035921 0.192796216 0.195314734 0.202000881 0.210005605 0.215797441 0.230350626 0.249426622 0.250442487 0.282167140 0.305713319 0.341591149 0.374447940 0.418734406 0.433340990 0.483746255 0.494563193 0.541457139 0.581113197 0.607885704 0.631763244 0.660003215 0.738214398 0.744025431 0.754562203 0.760012702 0.770226205 0.775152041 0.776777012 0.780814010 0.787513142 0.789337807 0.804320319 0.814438154 0.817015476 0.824165919 0.842151321 0.845165946 0.848133910 0.865433791 0.888097189 0.893560942 0.900090977 0.905943750 0.912559016 0.923287316 0.936042630 0.971259477 1.434567785 1.540720813</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49806066" y3="-3.4190356" z3="10.27299764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.52324083" y3="-3.86477742" z3="10.0065155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.75092134" y3="-3.71947366" z3="11.30701009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.39140149" y3="-2.32047005" z3="10.25307136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58342523" y3="-3.85964968" z3="9.29466714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52916037" y3="-3.33926044" z3="9.53680309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.78061153" y3="-4.94654833" z3="9.39643274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23347267" y3="-3.58959607" z3="7.8323908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.05700856" y3="-3.95737273" z3="7.18722302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.30725497" y3="-4.12525788" z3="7.56145001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78333672" y3="-1.75856914" z3="7.30008728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.52441188" y3="0.2541227" z3="6.47956753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.3370178" y3="-0.41269021" z3="6.66831947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.28135951" y3="1.2252277" z3="6.96824054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.61548727" y3="0.51707615" z3="4.96438182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.31839784" y3="1.00477313" z3="4.61323419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43460504" y3="1.23961488" z3="4.77167081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86852803" y3="-0.74320525" z3="4.14049048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80890396" y3="-1.20614547" z3="4.49089224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.07634753" y3="-1.48573487" z3="4.35467211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94998451" y3="-0.48972948" z3="2.63570664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.00198996" y3="-0.04799839" z3="2.2809987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.72946346" y3="0.27147874" z3="2.43776994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.25729192" y3="-1.74809404" z3="1.82610379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.22116151" y3="-2.1893023" z3="2.13770545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.31445905" y3="-1.5370239" z3="0.74244428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.47978954" y3="-2.51777927" z3="1.98143781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.83201629" y3="-2.55298078" z3="7.33135312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.7419982" y3="-0.37559884" z3="7.08901636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.70364871" y3="0.14100359" z3="6.99787582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.07254641" y3="-2.22470146" z3="7.56855389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41611819" y3="0.76481215" z3="11.85481643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72140457" y3="0.61569442" z3="12.90701136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.52173911" y3="1.3478762" z3="11.85683749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.19375657" y3="1.37852295" z3="11.36191383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22297303" y3="-0.56743183" z3="11.13030487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.14941963" y3="-1.16669742" z3="11.20901015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.57289376" y3="-1.14464313" z3="11.63273692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.1507444" y3="-0.42179082" z3="9.65176514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.18408596" y3="-1.42082623" z3="9.17685401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.62509148" y3="0.15340191" z3="9.11353717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.50107471" y3="0.26453815" z3="9.47498674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.47843569" y3="-0.05061233" z3="10.13820814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.47566003" y3="1.25424169" z3="8.95530697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4981,-3.419,10.273;-1.5232,-3.8648,10.0065;-2.7509,-3.7195,11.307;-2.3914,-2.3205,10.2531;-3.5834,-3.8596,9.2947;-4.5292,-3.3393,9.5368;-3.7806,-4.9465,9.3964;-3.2335,-3.5896,7.8324;-4.057,-3.9574,7.1872;-2.3073,-4.1253,7.5615;-1.7833,-1.7586,7.3001;-.5244,.2541,6.4796;.337,-.4127,6.6683;-.2814,1.2252,6.9682;-.6155,.5171,4.9644;.3184,1.0048,4.6132;-1.4346,1.2396,4.7717;-.8685,-.7432,4.1405;-1.8089,-1.2061,4.4909;-.0763,-1.4857,4.3547;-.95,-.4897,2.6357;.002,-.048,2.281;-1.7295,.2715,2.4378;-1.2573,-1.7481,1.8261;-2.2212,-2.1893,2.1377;-1.3145,-1.537,.7424;-.4798,-2.5178,1.9814;-.832,-2.553,7.3314;-1.742,-.3756,7.089;-2.7036,.141,6.9979;-3.0725,-2.2247,7.5686;.4161,.7648,11.8548;.7214,.6157,12.907;-.5217,1.3479,11.8568;1.1938,1.3785,11.3619;.223,-.5674,11.1303;1.1494,-1.1667,11.209;-.5729,-1.1446,11.6327;-.1507,-.4218,9.6518;-.1841,-1.4208,9.1769;.6251,.1534,9.1135;-1.5011,.2645,9.475;-2.4784,-.0506,10.1382;-1.4757,1.2542,8.9553;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605337859446</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001706020735 0.000295441326 0.028613612697 0.008704886019</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002131019 -0.000331517 0.000136876 0.000182889 0.000260484 0.000315550 0.000508573 0.001105018 0.001323553 0.001400942 0.001860740 0.002371784 0.002936199 0.003194443 0.003687909 0.004160126 0.005962316 0.006226815 0.007468248 0.008532840 0.011227454 0.011803722 0.014680223 0.016341802 0.019325612 0.020582522 0.023702774 0.026941990 0.027335836 0.030156601 0.033371855 0.033770019 0.034656993 0.036628104 0.040260390 0.040924453 0.045644804 0.046715132 0.047011517 0.050826516 0.051239709 0.052345707 0.055073869 0.058649463 0.059038436 0.061948689 0.065050015 0.070809006 0.071562333 0.074080145 0.075551415 0.076803207 0.078872941 0.079704908 0.081346806 0.083001833 0.086376666 0.099379738 0.100095388 0.103674155 0.109207508 0.111527964 0.113396532 0.115352757 0.115682898 0.129448699 0.130549992 0.135140140 0.137965378 0.139697709 0.149833890 0.154806839 0.158233353 0.161821020 0.171826092 0.178146138 0.179036016 0.192804081 0.195322142 0.202020567 0.210016946 0.215814343 0.230344718 0.249430418 0.250442821 0.282167438 0.305713982 0.341593821 0.374443543 0.418734527 0.433344106 0.483751046 0.494570586 0.541457554 0.581113198 0.607885939 0.631764633 0.660003125 0.738216578 0.744093736 0.754565648 0.760013043 0.770226337 0.775156407 0.776789552 0.780815814 0.787519802 0.789337903 0.804320893 0.814444726 0.817043575 0.824172146 0.842155005 0.845171157 0.848133735 0.865434822 0.888103139 0.893566290 0.900094023 0.905958280 0.912558837 0.923310056 0.936043004 0.971363051 1.434715473 1.540793182</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.49308577" y3="-3.41155457" z3="10.27147922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51930356" y3="-3.85909152" z3="10.00333175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.74390259" y3="-3.71074326" z3="11.30647174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.38642351" y3="-2.3127881" z3="10.24982048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58137558" y3="-3.85187609" z3="9.29644974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52511245" y3="-3.32867848" z3="9.53971383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.781131" y3="-4.93788936" z3="9.40034683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23424741" y3="-3.5861243" z3="7.83265964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.06030339" y3="-3.95152683" z3="7.18986173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.3102304" y3="-4.12445079" z3="7.55982261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78127528" y3="-1.75854764" z3="7.30193751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.52446264" y3="0.2590359" z3="6.48595124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.33935146" y3="-0.40657811" z3="6.66761019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.27892516" y3="1.23039588" z3="6.97178882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.62733551" y3="0.52059394" z3="4.97126716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.30279334" y3="1.01193339" z3="4.61492317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.45004477" y3="1.24002601" z3="4.7821174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87786207" y3="-0.74071836" z3="4.14815127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8193527" y3="-1.20405002" z3="4.49500765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08601716" y3="-1.48247026" z3="4.36605456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95342621" y3="-0.48995617" z3="2.64231787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00163369" y3="-0.04426146" z3="2.29177121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.73569217" y3="0.2671694" z3="2.43858452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.24974614" y3="-1.7517658" z3="1.83342358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.21319211" y3="-2.1975704" z3="2.14018662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.30177992" y3="-1.54338493" z3="0.74895124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.46880703" y3="-2.51705867" z3="1.99486819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.83129248" y3="-2.55461095" z3="7.32246272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.73563142" y3="-0.36827102" z3="7.11242534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.69827086" y3="0.1459773" z3="7.01843809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.06964924" y3="-2.22139806" z3="7.56532968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40411874" y3="0.7602184" z3="11.84589677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69683927" y3="0.61457781" z3="12.90200129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53473122" y3="1.34072514" z3="11.83475824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18692301" y3="1.37341324" z3="11.36015932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22042519" y3="-0.57340357" z3="11.12253537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.14825447" y3="-1.1700954" z3="11.20907096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.57704043" y3="-1.15134525" z3="11.62157177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.14267732" y3="-0.43356729" z3="9.64085684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.17179639" y3="-1.43492041" z3="9.17377603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.63885202" y3="0.13767041" z3="9.10726757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.49287016" y3="0.2523248" z3="9.44637313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.47354247" y3="-0.0602307" z3="10.11183619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.45374905" y3="1.25425344" z3="8.95274377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4931,-3.4116,10.2715;-1.5193,-3.8591,10.0033;-2.7439,-3.7107,11.3065;-2.3864,-2.3128,10.2498;-3.5814,-3.8519,9.2964;-4.5251,-3.3287,9.5397;-3.7811,-4.9379,9.4003;-3.2342,-3.5861,7.8327;-4.0603,-3.9515,7.1899;-2.3102,-4.1245,7.5598;-1.7813,-1.7585,7.3019;-.5245,.259,6.486;.3394,-.4066,6.6676;-.2789,1.2304,6.9718;-.6273,.5206,4.9713;.3028,1.0119,4.6149;-1.45,1.24,4.7821;-.8779,-.7407,4.1482;-1.8194,-1.2041,4.495;-.086,-1.4825,4.3661;-.9534,-.49,2.6423;-.0016,-.0443,2.2918;-1.7357,.2672,2.4386;-1.2497,-1.7518,1.8334;-2.2132,-2.1976,2.1402;-1.3018,-1.5434,.749;-.4688,-2.5171,1.9949;-.8313,-2.5546,7.3225;-1.7356,-.3683,7.1124;-2.6983,.146,7.0184;-3.0696,-2.2214,7.5653;.4041,.7602,11.8459;.6968,.6146,12.902;-.5347,1.3407,11.8348;1.1869,1.3734,11.3602;.2204,-.5734,11.1225;1.1483,-1.1701,11.2091;-.577,-1.1513,11.6216;-.1427,-.4336,9.6409;-.1718,-1.4349,9.1738;.6389,.1377,9.1073;-1.4929,.2523,9.4464;-2.4735,-.0602,10.1118;-1.4537,1.2543,8.9527;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605347733566</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002452376952 0.000345336039 0.033463693905 0.008699595727</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002514818 -0.000223254 0.000164153 0.000187399 0.000261268 0.000344682 0.000510642 0.001110680 0.001323745 0.001400640 0.001860425 0.002395185 0.002937330 0.003206714 0.003687764 0.004163077 0.005963092 0.006271065 0.007607045 0.008546499 0.011382404 0.011811469 0.014679250 0.016352959 0.019330501 0.020589104 0.023706657 0.026942311 0.027335013 0.030159691 0.033370833 0.033778399 0.034657687 0.036651306 0.040260614 0.040923842 0.045643906 0.046715171 0.047011475 0.050825143 0.051242433 0.052350403 0.055073692 0.058650407 0.059044081 0.061947547 0.065049660 0.070809342 0.071571467 0.074084688 0.075551081 0.076813864 0.078873011 0.079706497 0.081347394 0.083002448 0.086381039 0.099381043 0.100095177 0.103673676 0.109207534 0.111529545 0.113397050 0.115353923 0.115682839 0.129450678 0.130556537 0.135140642 0.137970767 0.139705356 0.149862044 0.154808752 0.158234349 0.161820977 0.171852482 0.178148881 0.179037927 0.192824807 0.195331734 0.202036357 0.210045379 0.215856155 0.230342929 0.249457047 0.250444357 0.282177072 0.305720566 0.341594898 0.374445879 0.418734744 0.433377893 0.483763108 0.494573628 0.541459360 0.581113518 0.607886936 0.631766633 0.660003453 0.738219385 0.744098623 0.754565983 0.760013074 0.770226669 0.775156973 0.776790207 0.780816738 0.787521404 0.789338104 0.804321476 0.814457773 0.817064299 0.824177423 0.842156001 0.845175806 0.848134036 0.865435494 0.888110817 0.893568758 0.900108739 0.905959946 0.912574881 0.923323514 0.936043032 0.971619819 1.434714637 1.541095391</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48527242" y3="-3.40574254" z3="10.27115914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.51334583" y3="-3.85483268" z3="9.99860186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.73181052" y3="-3.70517071" z3="11.30705503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37769615" y3="-2.30707279" z3="10.24943876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57855603" y3="-3.84342095" z3="9.300704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52001866" y3="-3.31797795" z3="9.54813455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.78033984" y3="-4.92901443" z3="9.40473799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.23655409" y3="-3.57729641" z3="7.83593784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.06557475" y3="-3.94018382" z3="7.1957901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.31468499" y3="-4.11688086" z3="7.55830904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78463791" y3="-1.75148478" z3="7.29432919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.52823592" y3="0.26854113" z3="6.48524721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.33840242" y3="-0.39457032" z3="6.66314257">
                           <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="a15" x3="-0.63922692" y3="0.52627778" z3="4.97035097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.28731701" y3="1.02117091" z3="4.60976732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.46590114" y3="1.24153051" z3="4.7825416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88538139" y3="-0.7381947" z3="4.15056472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82712895" y3="-1.20224586" z3="4.4954719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09339095" y3="-1.47787577" z3="4.37433561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95609721" y3="-0.49410563" z3="2.64336788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00650045" y3="-0.041837" z3="2.29542598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74392918" y3="0.25524685" z3="2.43198999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.23669292" y3="-1.76270055" z3="1.83934216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.19726997" y3="-2.21624762" z3="2.14356395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.28518333" y3="-1.56059738" z3="0.75352607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.44928425" y3="-2.51968503" z3="2.00892767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.83910804" y3="-2.54941535" z3="7.28899903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.73410082" y3="-0.35886861" z3="7.1224247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.69686571" y3="0.15675453" z3="7.03450016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.07048988" y3="-2.21213802" z3="7.57082388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.39390711" y3="0.7484205" z3="11.84718457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68214305" y3="0.60017089" z3="12.90511163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5482496" y3="1.32532568" z3="11.83342732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17630375" y3="1.36635065" z3="11.36717215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22020731" y3="-0.58417657" z3="11.1186999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.15049069" y3="-1.176855" z3="11.2080955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.57658439" y3="-1.1669652" z3="11.61306994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.13704677" y3="-0.44245174" z3="9.63553761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.16542067" y3="-1.4438927" z3="9.16782223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64760259" y3="0.12802858" z3="9.10538542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48571078" y3="0.2478338" z3="9.43639958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.46817899" y3="-0.06111535" z3="10.10273107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.43739442" y3="1.2555375" z3="8.95513824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4853,-3.4057,10.2712;-1.5133,-3.8548,9.9986;-2.7318,-3.7052,11.3071;-2.3777,-2.3071,10.2494;-3.5786,-3.8434,9.3007;-4.52,-3.318,9.5481;-3.7803,-4.929,9.4047;-3.2366,-3.5773,7.8359;-4.0656,-3.9402,7.1958;-2.3147,-4.1169,7.5583;-1.7846,-1.7515,7.2943;-.5282,.2685,6.4852;.3384,-.3946,6.6631;-.2829,1.2412,6.9681;-.6392,.5263,4.9704;.2873,1.0212,4.6098;-1.4659,1.2415,4.7825;-.8854,-.7382,4.1506;-1.8271,-1.2022,4.4955;-.0934,-1.4779,4.3743;-.9561,-.4941,2.6434;-.0065,-.0418,2.2954;-1.7439,.2552,2.432;-1.2367,-1.7627,1.8393;-2.1973,-2.2162,2.1436;-1.2852,-1.5606,.7535;-.4493,-2.5197,2.0089;-.8391,-2.5494,7.289;-1.7341,-.3589,7.1224;-2.6969,.1568,7.0345;-3.0705,-2.2121,7.5708;.3939,.7484,11.8472;.6821,.6002,12.9051;-.5482,1.3253,11.8334;1.1763,1.3664,11.3672;.2202,-.5842,11.1187;1.1505,-1.1769,11.2081;-.5766,-1.167,11.6131;-.137,-.4425,9.6355;-.1654,-1.4439,9.1678;.6476,.128,9.1054;-1.4857,.2478,9.4364;-2.4682,-.0611,10.1027;-1.4374,1.2555,8.9551;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605370601331</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001949732560 0.000309630917 0.028235926952 0.008702921134</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002722565 -0.000071914 0.000157370 0.000207410 0.000261266 0.000345235 0.000512628 0.001221979 0.001336726 0.001410521 0.001859707 0.002394682 0.002943223 0.003246798 0.003690105 0.004169094 0.005968388 0.006278981 0.007706376 0.008561012 0.011488954 0.011825425 0.014680239 0.016350375 0.019330126 0.020591334 0.023710406 0.026944045 0.027342691 0.030159504 0.033371076 0.033786219 0.034657331 0.036649757 0.040260893 0.040925495 0.045644790 0.046715851 0.047014762 0.050824518 0.051241738 0.052349920 0.055075223 0.058651866 0.059052240 0.061950380 0.065052464 0.070810734 0.071571192 0.074084078 0.075550825 0.076812431 0.078872867 0.079706250 0.081348715 0.083005465 0.086383199 0.099384351 0.100095541 0.103683666 0.109207613 0.111532563 0.113397180 0.115356201 0.115683113 0.129451684 0.130561327 0.135140426 0.137970424 0.139727172 0.149863093 0.154810085 0.158234229 0.161822197 0.171873396 0.178154234 0.179039469 0.192831430 0.195338840 0.202074484 0.210051031 0.215854943 0.230344438 0.249470481 0.250461223 0.282176055 0.305752394 0.341596800 0.374474577 0.418738010 0.433382344 0.483780081 0.494596307 0.541459698 0.581114231 0.607887200 0.631790604 0.660006683 0.738219402 0.744123384 0.754566179 0.760013539 0.770226620 0.775156953 0.776795805 0.780817151 0.787530972 0.789338182 0.804321776 0.814467687 0.817089873 0.824177935 0.842161237 0.845182885 0.848135841 0.865440795 0.888125434 0.893568812 0.900108548 0.905964663 0.912579027 0.923328795 0.936043478 0.971949640 1.434897487 1.541183253</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47907858" y3="-3.39831806" z3="10.2720264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5073232" y3="-3.8442132" z3="9.99326647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.71918615" y3="-3.70002685" z3="11.30885613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37468019" y3="-2.29925927" z3="10.25120188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57659002" y3="-3.83689892" z3="9.30673834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51749282" y3="-3.31288141" z3="9.55921659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77650476" y3="-4.92281403" z3="9.41111755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24239305" y3="-3.56985583" z3="7.8401815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.07474928" y3="-3.93266587" z3="7.20430235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.32169836" y3="-4.108914" z3="7.55779926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79292132" y3="-1.74370594" z3="7.29690431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.54027765" y3="0.27773566" z3="6.48218597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.32850171" y3="-0.38183644" z3="6.66260744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.29817927" y3="1.25301082" z3="6.96127826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.65135229" y3="0.52948387" z3="4.96637189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27223298" y3="1.02986769" z3="4.60572286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.48282556" y3="1.23826915" z3="4.7751098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88662982" y3="-0.73925989" z3="4.14954263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82644001" y3="-1.2090304" z3="4.49244497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.09000845" y3="-1.4728286" z3="4.37758585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95348677" y3="-0.49953857" z3="2.6413894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00644072" y3="-0.03960393" z3="2.29639372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74692247" y3="0.24233864" z3="2.42493588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.21919243" y3="-1.77224006" z3="1.83887352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.17684861" y3="-2.23409099" z3="2.13990752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.26486976" y3="-1.5725979" z3="0.7525042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.42563014" y3="-2.52158866" z3="2.0130683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.84570163" y3="-2.54135467" z3="7.29577461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.74411977" y3="-0.35010567" z3="7.12278681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.70716381" y3="0.16496355" z3="7.03761847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.0778627" y3="-2.20455489" z3="7.57350307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.39485755" y3="0.72963601" z3="11.85315382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68424539" y3="0.57193497" z3="12.90893487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54853196" y3="1.30334021" z3="11.84545153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17523473" y3="1.35430375" z3="11.37847255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22304935" y3="-0.59578287" z3="11.11168505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.15449441" y3="-1.18815733" z3="11.19386398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.57181807" y3="-1.18496338" z3="11.60164543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.13564393" y3="-0.44064883" z3="9.62995192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.16462111" y3="-1.43835421" z3="9.15516934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64958686" y3="0.13293911" z3="9.10406176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48400461" y3="0.25230686" z3="9.43553782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.46448593" y3="-0.05489796" z3="10.10649399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.43488954" y3="1.26024565" z3="8.95673491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4791,-3.3983,10.272;-1.5073,-3.8442,9.9933;-2.7192,-3.7,11.3089;-2.3747,-2.2993,10.2512;-3.5766,-3.8369,9.3067;-4.5175,-3.3129,9.5592;-3.7765,-4.9228,9.4111;-3.2424,-3.5699,7.8402;-4.0747,-3.9327,7.2043;-2.3217,-4.1089,7.5578;-1.7929,-1.7437,7.2969;-.5403,.2777,6.4822;.3285,-.3818,6.6626;-.2982,1.253,6.9613;-.6514,.5295,4.9664;.2722,1.0299,4.6057;-1.4828,1.2383,4.7751;-.8866,-.7393,4.1495;-1.8264,-1.209,4.4924;-.09,-1.4728,4.3776;-.9535,-.4995,2.6414;-.0064,-.0396,2.2964;-1.7469,.2423,2.4249;-1.2192,-1.7722,1.8389;-2.1768,-2.2341,2.1399;-1.2649,-1.5726,.7525;-.4256,-2.5216,2.0131;-.8457,-2.5414,7.2958;-1.7441,-.3501,7.1228;-2.7072,.165,7.0376;-3.0779,-2.2046,7.5735;.3949,.7296,11.8532;.6842,.5719,12.9089;-.5485,1.3033,11.8455;1.1752,1.3543,11.3785;.223,-.5958,11.1117;1.1545,-1.1882,11.1939;-.5718,-1.185,11.6016;-.1356,-.4406,9.63;-.1646,-1.4384,9.1552;.6496,.1329,9.1041;-1.484,.2523,9.4355;-2.4645,-.0549,10.1065;-1.4349,1.2602,8.9567;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605375387326</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001870465878 0.000345622307 0.027482170172 0.008710218660</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002493748 -0.000093571 0.000155687 0.000223616 0.000277049 0.000368456 0.000518765 0.001220140 0.001335398 0.001408698 0.001864309 0.002395993 0.002941888 0.003230435 0.003689389 0.004173235 0.005967625 0.006291903 0.007747940 0.008568318 0.011609407 0.011856495 0.014682422 0.016353315 0.019334834 0.020592290 0.023713161 0.026943379 0.027340336 0.030160617 0.033372218 0.033793506 0.034657006 0.036656809 0.040261092 0.040925355 0.045653503 0.046715561 0.047012755 0.050823702 0.051243821 0.052351998 0.055074573 0.058650823 0.059052091 0.061948435 0.065052377 0.070810902 0.071577710 0.074084828 0.075553455 0.076813908 0.078872771 0.079708050 0.081352432 0.083004045 0.086385355 0.099386747 0.100096445 0.103680831 0.109207785 0.111532758 0.113396886 0.115360046 0.115684020 0.129452775 0.130564262 0.135140053 0.137972306 0.139727812 0.149901203 0.154810000 0.158241296 0.161821692 0.171891341 0.178161113 0.179047358 0.192838386 0.195354284 0.202078325 0.210078381 0.215946759 0.230339071 0.249469872 0.250461481 0.282181559 0.305752356 0.341596853 0.374474688 0.418737970 0.433384110 0.483782040 0.494607490 0.541459519 0.581114403 0.607887848 0.631800216 0.660009333 0.738228223 0.744206375 0.754566846 0.760014588 0.770227972 0.775158447 0.776806692 0.780819555 0.787532521 0.789338396 0.804321872 0.814476633 0.817113029 0.824182923 0.842174855 0.845185651 0.848136182 0.865440749 0.888136099 0.893574356 0.900120052 0.905970326 0.912580493 0.923345722 0.936044325 0.972073135 1.435045310 1.541280461</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47873606" y3="-3.3971398" z3="10.27161043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.50750848" y3="-3.84221957" z3="9.99118058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.7164542" y3="-3.69856398" z3="11.30887348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.37455411" y3="-2.29839921" z3="10.25079407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.5777772" y3="-3.8363841" z3="9.30858531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.519253" y3="-3.31522468" z3="9.56492205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77460201" y3="-4.92300411" z3="9.41136433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.24811696" y3="-3.56470902" z3="7.84195997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.08179529" y3="-3.92749752" z3="7.20769196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.32753964" y3="-4.10199625" z3="7.55572757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.80242208" y3="-1.73551325" z3="7.29438969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.55255459" y3="0.28625607" z3="6.47879802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.31843777" y3="-0.36901576" z3="6.66465294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.31652097" y3="1.26410275" z3="6.95623845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.65935316" y3="0.53242991" z3="4.96206462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.26192908" y3="1.03738168" z3="4.60219041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.49519734" y3="1.23480633" z3="4.76634856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88466427" y3="-0.74098748" z3="4.1500169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82220872" y3="-1.21509197" z3="4.49271907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08443867" y3="-1.46888986" z3="4.38325414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94925277" y3="-0.50619397" z3="2.64124784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00463931" y3="-0.04030352" z3="2.29782932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7473633" y3="0.22949544" z3="2.42106349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.20364963" y3="-1.7824494" z3="1.84107229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.15844144" y3="-2.25077022" z3="2.14092317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.24831295" y3="-1.5851846" z3="0.75423677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.40492223" y3="-2.52544225" z3="2.01870855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.85423765" y3="-2.53224035" z3="7.29156553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.75694039" y3="-0.34599058" z3="7.11225191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.71987428" y3="0.17119632" z3="7.03656959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.08673323" y3="-2.19901056" z3="7.57925356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40576325" y3="0.7144645" z3="11.85988387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69821725" y3="0.5444528" z3="12.9129202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53612005" y3="1.29101582" z3="11.86135311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18606872" y3="1.34263832" z3="11.38989596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.22866398" y3="-0.60308188" z3="11.10518749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.15871385" y3="-1.19825424" z3="11.17850058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.56638625" y3="-1.19566147" z3="11.59032087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.13507823" y3="-0.43037584" z3="9.62663577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.16348964" y3="-1.42225385" z3="9.13659223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64550274" y3="0.15327009" z3="9.1040764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48514988" y3="0.26244763" z3="9.4498158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.46102878" y3="-0.04838774" z3="10.12177927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44634166" y3="1.26566668" z3="8.95730676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4787,-3.3971,10.2716;-1.5075,-3.8422,9.9912;-2.7165,-3.6986,11.3089;-2.3746,-2.2984,10.2508;-3.5778,-3.8364,9.3086;-4.5193,-3.3152,9.5649;-3.7746,-4.923,9.4114;-3.2481,-3.5647,7.842;-4.0818,-3.9275,7.2077;-2.3275,-4.102,7.5557;-1.8024,-1.7355,7.2944;-.5526,.2863,6.4788;.3184,-.369,6.6647;-.3165,1.2641,6.9562;-.6594,.5324,4.9621;.2619,1.0374,4.6022;-1.4952,1.2348,4.7663;-.8847,-.741,4.15;-1.8222,-1.2151,4.4927;-.0844,-1.4689,4.3833;-.9493,-.5062,2.6412;-.0046,-.0403,2.2978;-1.7474,.2295,2.4211;-1.2036,-1.7824,1.8411;-2.1584,-2.2508,2.1409;-1.2483,-1.5852,.7542;-.4049,-2.5254,2.0187;-.8542,-2.5322,7.2916;-1.7569,-.346,7.1123;-2.7199,.1712,7.0366;-3.0867,-2.199,7.5793;.4058,.7145,11.8599;.6982,.5445,12.9129;-.5361,1.291,11.8614;1.1861,1.3426,11.3899;.2287,-.6031,11.1052;1.1587,-1.1983,11.1785;-.5664,-1.1957,11.5903;-.1351,-.4304,9.6266;-.1635,-1.4223,9.1366;.6455,.1533,9.1041;-1.4851,.2624,9.4498;-2.461,-.0484,10.1218;-1.4463,1.2657,8.9573;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605386510874</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001715747857 0.000239986387 0.024097466262 0.008697242989</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003058573 0.000077488 0.000163289 0.000243829 0.000279473 0.000394331 0.000521693 0.001333133 0.001403956 0.001408738 0.001864491 0.002396968 0.002945816 0.003268665 0.003694367 0.004174677 0.005967618 0.006311295 0.007766607 0.008570909 0.011637803 0.011869923 0.014681145 0.016353413 0.019334975 0.020594389 0.023719315 0.026947004 0.027342126 0.030161349 0.033371632 0.033793739 0.034656743 0.036672676 0.040261028 0.040924550 0.045655365 0.046715473 0.047012576 0.050824890 0.051249371 0.052357530 0.055074469 0.058650506 0.059057769 0.061946541 0.065051357 0.070810300 0.071576449 0.074084421 0.075551778 0.076823588 0.078873194 0.079709329 0.081353199 0.083002683 0.086386823 0.099387113 0.100097110 0.103680533 0.109207519 0.111534338 0.113396767 0.115360850 0.115684163 0.129451727 0.130566699 0.135140355 0.137974245 0.139730050 0.149923412 0.154809958 0.158244006 0.161821784 0.171914987 0.178164958 0.179049534 0.192845216 0.195370918 0.202084865 0.210089830 0.215975313 0.230338205 0.249511427 0.250466123 0.282180592 0.305752757 0.341596564 0.374477509 0.418738155 0.433384349 0.483785282 0.494607053 0.541459489 0.581114416 0.607889042 0.631800565 0.660008884 0.738228713 0.744213184 0.754567059 0.760014132 0.770227869 0.775163952 0.776812751 0.780819710 0.787534319 0.789338401 0.804323248 0.814481080 0.817121414 0.824184566 0.842176117 0.845195425 0.848138165 0.865442666 0.888140044 0.893584548 0.900120662 0.905970258 0.912588042 0.923346001 0.936044479 0.972252957 1.435067458 1.541347080</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4716636" y3="-3.39948323" z3="10.26088739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.50110199" y3="-3.84103117" z3="9.97052438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.70200663" y3="-3.70881378" z3="11.29784278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36968923" y3="-2.3001987" z3="10.24655772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57666093" y3="-3.83352723" z3="9.30199139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51680548" y3="-3.31365597" z3="9.56671403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77297023" y3="-4.92080131" z3="9.40005228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25550449" y3="-3.55420649" z3="7.83461466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.094079" y3="-3.91137555" z3="7.20342116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.33771572" y3="-4.09180677" z3="7.53955455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.80879836" y3="-1.72497519" z3="7.2922941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.55997145" y3="0.29973654" z3="6.4812991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.31339018" y3="-0.35223587" z3="6.66786149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.32639896" y3="1.27977117" z3="6.95509536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.66944275" y3="0.53889693" z3="4.96346719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.24930403" y3="1.04628861" z3="4.60044064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.50872882" y3="1.23634236" z3="4.76491563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88882305" y3="-0.73998816" z3="4.1582787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82611915" y3="-1.21473108" z3="4.50068054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08748359" y3="-1.4642319" z3="4.3989083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94892172" y3="-0.51529394" z3="2.6477146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00593676" y3="-0.04577079" z3="2.30519417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75076922" y3="0.21380592" z3="2.41922143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.19142058" y3="-1.79863563" z3="1.85515405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.14399864" y3="-2.27151282" z3="2.1543998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23306532" y3="-1.60928207" z3="0.76670003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.38830182" y3="-2.53480344" z3="2.04127979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.86162758" y3="-2.52363748" z3="7.28137651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.76194224" y3="-0.33288935" z3="7.11992911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.7244346" y3="0.18534646" z3="7.0492732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09253758" y3="-2.18731294" z3="7.57792022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40914931" y3="0.70873553" z3="11.85653753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70242576" y3="0.5386469" z3="12.90860876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53327752" y3="1.28399749" z3="11.85888948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18867077" y3="1.33747251" z3="11.38676724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23219233" y3="-0.6078507" z3="11.10121659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.16295193" y3="-1.20226535" z3="11.17294605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.56188872" y3="-1.20118722" z3="11.58647166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.13379509" y3="-0.43488384" z3="9.62380879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.1649822" y3="-1.42634015" z3="9.13564846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64744241" y3="0.14636428" z3="9.10056919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48311657" y3="0.26030928" z3="9.44903388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45895192" y3="-0.05209344" z3="10.12137921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.440957" y3="1.26849489" z3="8.96693171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4717,-3.3995,10.2609;-1.5011,-3.841,9.9705;-2.702,-3.7088,11.2978;-2.3697,-2.3002,10.2466;-3.5767,-3.8335,9.302;-4.5168,-3.3137,9.5667;-3.773,-4.9208,9.4001;-3.2555,-3.5542,7.8346;-4.0941,-3.9114,7.2034;-2.3377,-4.0918,7.5396;-1.8088,-1.725,7.2923;-.56,.2997,6.4813;.3134,-.3522,6.6679;-.3264,1.2798,6.9551;-.6694,.5389,4.9635;.2493,1.0463,4.6004;-1.5087,1.2363,4.7649;-.8888,-.74,4.1583;-1.8261,-1.2147,4.5007;-.0875,-1.4642,4.3989;-.9489,-.5153,2.6477;-.0059,-.0458,2.3052;-1.7508,.2138,2.4192;-1.1914,-1.7986,1.8552;-2.144,-2.2715,2.1544;-1.2331,-1.6093,.7667;-.3883,-2.5348,2.0413;-.8616,-2.5236,7.2814;-1.7619,-.3329,7.1199;-2.7244,.1853,7.0493;-3.0925,-2.1873,7.5779;.4091,.7087,11.8565;.7024,.5386,12.9086;-.5333,1.284,11.8589;1.1887,1.3375,11.3868;.2322,-.6079,11.1012;1.163,-1.2023,11.1729;-.5619,-1.2012,11.5865;-.1338,-.4349,9.6238;-.165,-1.4263,9.1356;.6474,.1464,9.1006;-1.4831,.2603,9.449;-2.459,-.0521,10.1214;-1.441,1.2685,8.9669;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605389664886</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001254650291 0.000197787582 0.025363509301 0.008696701930</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.002974346 -0.000030692 0.000190852 0.000250210 0.000283717 0.000400009 0.000575192 0.001338249 0.001403176 0.001410440 0.001866808 0.002397033 0.002944494 0.003263330 0.003693451 0.004176771 0.005967718 0.006313564 0.007784802 0.008573464 0.011640197 0.011871326 0.014687910 0.016352537 0.019335255 0.020593108 0.023718586 0.026946704 0.027344100 0.030162332 0.033372317 0.033793741 0.034657067 0.036672484 0.040261002 0.040925337 0.045655340 0.046716471 0.047016278 0.050822993 0.051250637 0.052359472 0.055074336 0.058649916 0.059066971 0.061950097 0.065059320 0.070812133 0.071580031 0.074083999 0.075551852 0.076822309 0.078872965 0.079710010 0.081353818 0.083008136 0.086389518 0.099387252 0.100097327 0.103683712 0.109207427 0.111537056 0.113397193 0.115360735 0.115684499 0.129453002 0.130566562 0.135140255 0.137974431 0.139729045 0.149926568 0.154813738 0.158246393 0.161821374 0.171912184 0.178164441 0.179049410 0.192860248 0.195377040 0.202092459 0.210091633 0.215973468 0.230341538 0.249538728 0.250471460 0.282184989 0.305754832 0.341603036 0.374478427 0.418738658 0.433390903 0.483786977 0.494608934 0.541460552 0.581114687 0.607890385 0.631819221 0.660008785 0.738228822 0.744222178 0.754569035 0.760014040 0.770227986 0.775164994 0.776814806 0.780823205 0.787536145 0.789341430 0.804323425 0.814482531 0.817122135 0.824187513 0.842176318 0.845196553 0.848139807 0.865442767 0.888141988 0.893611489 0.900120822 0.905970534 0.912589540 0.923357261 0.936048321 0.972287241 1.435148436 1.541362159</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46811011" y3="-3.40487864" z3="10.25021006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.5014313" y3="-3.85116752" z3="9.95704156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69863233" y3="-3.71618137" z3="11.28596459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36005925" y3="-2.30627048" z3="10.23999778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57696049" y3="-3.82941829" z3="9.29186097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51351506" y3="-3.30627041" z3="9.56105288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77825025" y3="-4.91601701" z3="9.38485148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25830475" y3="-3.54456151" z3="7.82552209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a9" x3="-4.09860138" y3="-3.89684988" z3="7.19424056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.34250798" y3="-4.08264296" z3="7.52608541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81035392" y3="-1.71449083" z3="7.28985622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </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>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.72353065" y3="0.19752637" z3="7.05717324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.0934185" y3="-2.17642858" z3="7.57524757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40347972" y3="0.70241458" z3="11.86312635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69881846" y3="0.52522897" z3="12.91462257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.54431052" y3="1.26872305" z3="11.87146966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17645024" y3="1.34349901" z3="11.39721486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23914641" y3="-0.61053646" z3="11.09654099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17522054" y3="-1.19728042" z3="11.16323691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.54904687" y3="-1.21568732" z3="11.57874892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.12714406" y3="-0.42921785" z3="9.61910954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15260542" y3="-1.41863108" z3="9.12392331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.65155124" y3="0.16062233" z3="9.09960259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48012602" y3="0.26023722" z3="9.4467989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45358652" y3="-0.05958104" z3="10.12075456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44076703" y3="1.27389556" z3="8.97562193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4681,-3.4049,10.2502;-1.5014,-3.8512,9.957;-2.6986,-3.7162,11.286;-2.3601,-2.3063,10.24;-3.577,-3.8294,9.2919;-4.5135,-3.3063,9.5611;-3.7783,-4.916,9.3849;-3.2583,-3.5446,7.8255;-4.0986,-3.8968,7.1942;-2.3425,-4.0826,7.5261;-1.8104,-1.7145,7.2899;-.5615,.3111,6.4828;.3136,-.3381,6.671;-.3299,1.2936,6.9519;-.6727,.5424,4.9637;.2453,1.0487,4.5975;-1.5124,1.238,4.7618;-.8909,-.7408,4.1654;-1.8275,-1.2147,4.5104;-.0891,-1.4628,4.4099;-.9518,-.5258,2.6536;-.0104,-.0563,2.3071;-1.7555,.1994,2.42;-1.1912,-1.8155,1.8711;-2.142,-2.2889,2.1748;-1.2341,-1.6346,.7813;-.3862,-2.5478,2.0624;-.8646,-2.5138,7.2703;-1.7611,-.3206,7.1274;-2.7235,.1975,7.0572;-3.0934,-2.1764,7.5752;.4035,.7024,11.8631;.6988,.5252,12.9146;-.5443,1.2687,11.8715;1.1765,1.3435,11.3972;.2391,-.6105,11.0965;1.1752,-1.1973,11.1632;-.549,-1.2157,11.5787;-.1271,-.4292,9.6191;-.1526,-1.4186,9.1239;.6516,.1606,9.0996;-1.4801,.2602,9.4468;-2.4536,-.0596,10.1208;-1.4408,1.2739,8.9756;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605388364445</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001228670467 0.000234642490 0.026027962922 0.008697364334</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003005675 -0.000115477 0.000217145 0.000276780 0.000310847 0.000402180 0.000724504 0.001339130 0.001403402 0.001431854 0.001875614 0.002403860 0.002944452 0.003267169 0.003693601 0.004178607 0.005967947 0.006313490 0.007791346 0.008574875 0.011644217 0.011871705 0.014689572 0.016352078 0.019336036 0.020593939 0.023718730 0.026946129 0.027342899 0.030162561 0.033372156 0.033793816 0.034658133 0.036674285 0.040261008 0.040925113 0.045657701 0.046717564 0.047017760 0.050823023 0.051254424 0.052360850 0.055074883 0.058659526 0.059099234 0.061969632 0.065069146 0.070813972 0.071590484 0.074085262 0.075558912 0.076819239 0.078874842 0.079715436 0.081354945 0.083066203 0.086389007 0.099387290 0.100097276 0.103683589 0.109207730 0.111540103 0.113396977 0.115362788 0.115685374 0.129474081 0.130566590 0.135140460 0.137974826 0.139731026 0.149928959 0.154812984 0.158245267 0.161821803 0.171912415 0.178164316 0.179049691 0.192870539 0.195388871 0.202140333 0.210153489 0.215979609 0.230338588 0.249723744 0.250470171 0.282198886 0.305754759 0.341605439 0.374481714 0.418743768 0.433390825 0.483787358 0.494610010 0.541463172 0.581115159 0.607890549 0.631845214 0.660013664 0.738228766 0.744222994 0.754572252 0.760014109 0.770228268 0.775170857 0.776855856 0.780826301 0.787542376 0.789346777 0.804323377 0.814482517 0.817130935 0.824189997 0.842177811 0.845201478 0.848140294 0.865442870 0.888142987 0.893736101 0.900127014 0.905976316 0.912602621 0.923357194 0.936049147 0.972300456 1.435153268 1.541371231</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46485792" y3="-3.40886865" z3="10.24267329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49880773" y3="-3.85225525" z3="9.94086051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68907382" y3="-3.72762946" z3="11.27807726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35811278" y3="-2.30979843" z3="10.238345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57891857" y3="-3.828002" z3="9.28766317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.514353" y3="-3.30628555" z3="9.56451749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77985227" y3="-4.9152919" z3="9.37573986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26732374" y3="-3.53505841" z3="7.82109639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.11161333" y3="-3.88215597" z3="7.19207829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.3538876" y3="-4.07296564" z3="7.51374115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81886193" y3="-1.70450556" z3="7.28835307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.57082456" y3="0.32329811" z3="6.4846489">
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                        </atom>
                        <atom elementType="H" id="a13" x3="0.30681163" y3="-0.32186241" z3="6.67416568">
                           <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="a15" x3="-0.68284843" y3="0.54838546" z3="4.96462689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.23195292" y3="1.0606876" z3="4.59770937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.52818863" y3="1.2366704" z3="4.75943574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88955" y3="-0.74007275" z3="4.17062701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82251155" y3="-1.22138244" z3="4.51657734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08117291" y3="-1.45415015" z3="4.41817576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95170513" y3="-0.53237901" z3="2.65786234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01496481" y3="-0.05297784" z3="2.31020657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76441525" y3="0.18213814" z3="2.42019144">
                           <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="-2.12035478" y3="-2.31372037" z3="2.18663492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.2191911" y3="-1.65496846" z3="0.79053016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.36015782" y3="-2.55117484" z3="2.07673666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.87445459" y3="-2.50457976" z3="7.25973252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.76785879" y3="-0.30950598" z3="7.13324733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.73033672" y3="0.20960736" z3="7.06732572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10118793" y3="-2.16579354" z3="7.57755231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41352019" y3="0.69729035" z3="11.85754159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71280448" y3="0.52135955" z3="12.90679513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53348375" y3="1.26484039" z3="11.86822121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18640735" y3="1.3350442" z3="11.38962966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.24300796" y3="-0.61404683" z3="11.09305058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17806291" y3="-1.20218937" z3="11.1579099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.54536277" y3="-1.21587382" z3="11.5763876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.12835686" y3="-0.43337866" z3="9.61833756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15842804" y3="-1.42188039" z3="9.12571642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.65029734" y3="0.15255142" z3="9.09728246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.4805939" y3="0.258722" z3="9.44956554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45336795" y3="-0.06220445" z3="10.12456924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.43863075" y3="1.27540125" z3="8.98651605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4649,-3.4089,10.2427;-1.4988,-3.8523,9.9409;-2.6891,-3.7276,11.2781;-2.3581,-2.3098,10.2383;-3.5789,-3.828,9.2877;-4.5144,-3.3063,9.5645;-3.7799,-4.9153,9.3757;-3.2673,-3.5351,7.8211;-4.1116,-3.8822,7.1921;-2.3539,-4.073,7.5137;-1.8189,-1.7045,7.2884;-.5708,.3233,6.4846;.3068,-.3219,6.6742;-.3429,1.308,6.9505;-.6828,.5484,4.9646;.232,1.0607,4.5977;-1.5282,1.2367,4.7594;-.8895,-.7401,4.1706;-1.8225,-1.2214,4.5166;-.0812,-1.4542,4.4182;-.9517,-.5324,2.6579;-.015,-.053,2.3102;-1.7644,.1821,2.4202;-1.1747,-1.8296,1.8812;-2.1204,-2.3137,2.1866;-1.2192,-1.655,.7905;-.3602,-2.5512,2.0767;-.8745,-2.5046,7.2597;-1.7679,-.3095,7.1332;-2.7303,.2096,7.0673;-3.1012,-2.1658,7.5776;.4135,.6973,11.8575;.7128,.5214,12.9068;-.5335,1.2648,11.8682;1.1864,1.335,11.3896;.243,-.614,11.0931;1.1781,-1.2022,11.1579;-.5454,-1.2159,11.5764;-.1284,-.4334,9.6183;-.1584,-1.4219,9.1257;.6503,.1526,9.0973;-1.4806,.2587,9.4496;-2.4534,-.0622,10.1246;-1.4386,1.2754,8.9865;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605385864825</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001034739521 0.000251901833 0.023773502279 0.008747868699</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003032036 -0.000155456 0.000241025 0.000286021 0.000314390 0.000441934 0.000728305 0.001340538 0.001415034 0.001556951 0.001907262 0.002417737 0.002946131 0.003270558 0.003699282 0.004178719 0.005972583 0.006314086 0.007790573 0.008576232 0.011644840 0.011871666 0.014689466 0.016352455 0.019337559 0.020594371 0.023718721 0.026946584 0.027345827 0.030162796 0.033372219 0.033793948 0.034662683 0.036683054 0.040261114 0.040926036 0.045671774 0.046717636 0.047017521 0.050824627 0.051258064 0.052363405 0.055079251 0.058672158 0.059147369 0.062014036 0.065069302 0.070819635 0.071595064 0.074084341 0.075575391 0.076819519 0.078874109 0.079718664 0.081354738 0.083129375 0.086393413 0.099387940 0.100097256 0.103683328 0.109209869 0.111545214 0.113398192 0.115365356 0.115685611 0.129501589 0.130566637 0.135143300 0.137978358 0.139736125 0.149933454 0.154814448 0.158245220 0.161822020 0.171912849 0.178164086 0.179049604 0.192875923 0.195393335 0.202208188 0.210255941 0.216067764 0.230344097 0.249969716 0.250537347 0.282264284 0.305757505 0.341606720 0.374486186 0.418748069 0.433391789 0.483788400 0.494611480 0.541471207 0.581115146 0.607890541 0.631861012 0.660018601 0.738228680 0.744224572 0.754577426 0.760029748 0.770238179 0.775173558 0.776913232 0.780827658 0.787551347 0.789352816 0.804323786 0.814483696 0.817133885 0.824193223 0.842183646 0.845222011 0.848140352 0.865447841 0.888142908 0.893878693 0.900194998 0.905976513 0.912621253 0.923356934 0.936050367 0.972314297 1.435166144 1.541372874</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.45788077" y3="-3.4095166" z3="10.23732035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49300172" y3="-3.84967536" z3="9.92725327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.67486744" y3="-3.73249693" z3="11.2729966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35308893" y3="-2.31034981" z3="10.23640074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57774726" y3="-3.82698102" z3="9.28823652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51193576" y3="-3.30718324" z3="9.57274543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77706183" y3="-4.91463538" z3="9.37443423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.2761662" y3="-3.52949824" z3="7.82030895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.12511194" y3="-3.8742106" z3="7.19610133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.36506103" y3="-4.06690922" z3="7.5052442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.82959852" y3="-1.69738214" z3="7.28890211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.58280773" y3="0.33151612" z3="6.48620849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.2963662" y3="-0.31032978" z3="6.67978602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.35903547" y3="1.31828131" z3="6.94958434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.69177397" y3="0.55072588" z3="4.96537277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.22199222" y3="1.06397656" z3="4.59832206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.53833101" y3="1.23552397" z3="4.75569397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89279646" y3="-0.7410191" z3="4.17663676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8286347" y3="-1.21880372" z3="4.51733193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08809847" y3="-1.45443867" z3="4.43529477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94086659" y3="-0.54087335" z3="2.6619862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00011076" y3="-0.06782385" z3="2.32009617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.74752822" y3="0.17530285" z3="2.4142912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.16186952" y3="-1.83878666" z3="1.88902025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.11118378" y3="-2.31644298" z3="2.18846646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.1954176" y3="-1.66891535" z3="0.79695327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.35313793" y3="-2.56218074" z3="2.09470896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.88454657" y3="-2.49713358" z3="7.25995797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.7796747" y3="-0.30262777" z3="7.13345962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.74199299" y3="0.21676886" z3="7.07062522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.11118199" y3="-2.15973065" z3="7.57913035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.42009701" y3="0.68621969" z3="11.85910032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72305525" y3="0.49946093" z3="12.90645661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.5269538" y3="1.25366024" z3="11.87886648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1906458" y3="1.33001771" z3="11.39361636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.24853071" y3="-0.61911359" z3="11.08231551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.1845073" y3="-1.20752206" z3="11.13737285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.53717727" y3="-1.22733844" z3="11.56393284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.127572" y3="-0.42427649" z3="9.60964395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15317937" y3="-1.40853641" z3="9.10509131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.6465706" y3="0.17272497" z3="9.0921541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48372752" y3="0.26312575" z3="9.45179827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.4518403" y3="-0.0638398" z3="10.13024453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44916677" y3="1.28065401" z3="8.98890924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4579,-3.4095,10.2373;-1.493,-3.8497,9.9273;-2.6749,-3.7325,11.273;-2.3531,-2.3103,10.2364;-3.5777,-3.827,9.2882;-4.5119,-3.3072,9.5727;-3.7771,-4.9146,9.3744;-3.2762,-3.5295,7.8203;-4.1251,-3.8742,7.1961;-2.3651,-4.0669,7.5052;-1.8296,-1.6974,7.2889;-.5828,.3315,6.4862;.2964,-.3103,6.6798;-.359,1.3183,6.9496;-.6918,.5507,4.9654;.222,1.064,4.5983;-1.5383,1.2355,4.7557;-.8928,-.741,4.1766;-1.8286,-1.2188,4.5173;-.0881,-1.4544,4.4353;-.9409,-.5409,2.662;-.0001,-.0678,2.3201;-1.7475,.1753,2.4143;-1.1619,-1.8388,1.889;-2.1112,-2.3164,2.1885;-1.1954,-1.6689,.797;-.3531,-2.5622,2.0947;-.8845,-2.4971,7.26;-1.7797,-.3026,7.1335;-2.742,.2168,7.0706;-3.1112,-2.1597,7.5791;.4201,.6862,11.8591;.7231,.4995,12.9065;-.527,1.2537,11.8789;1.1906,1.33,11.3936;.2485,-.6191,11.0823;1.1845,-1.2075,11.1374;-.5372,-1.2273,11.5639;-.1276,-.4243,9.6096;-.1532,-1.4085,9.1051;.6466,.1727,9.0922;-1.4837,.2631,9.4518;-2.4518,-.0638,10.1302;-1.4492,1.2807,8.9889;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605383878807</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001193332445 0.000241995777 0.020813252985 0.008668778493</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003113564 -0.000097346 0.000243741 0.000313394 0.000325124 0.000467922 0.000737878 0.001339285 0.001434427 0.001603045 0.001924309 0.002415523 0.002949297 0.003279863 0.003711874 0.004177626 0.005981111 0.006315254 0.007790215 0.008580352 0.011645957 0.011871662 0.014689663 0.016350680 0.019341275 0.020593465 0.023718790 0.026946818 0.027346446 0.030163908 0.033372193 0.033793899 0.034667442 0.036688709 0.040261141 0.040927014 0.045680052 0.046717702 0.047016745 0.050825800 0.051256831 0.052363926 0.055079639 0.058688292 0.059151378 0.062050942 0.065072247 0.070850196 0.071596993 0.074083759 0.075591911 0.076819439 0.078891572 0.079718482 0.081359188 0.083160518 0.086411503 0.099387849 0.100097159 0.103683174 0.109212942 0.111551981 0.113405754 0.115365999 0.115685553 0.129503254 0.130566569 0.135145593 0.137995018 0.139735173 0.149932692 0.154817069 0.158244873 0.161821254 0.171913818 0.178167659 0.179051408 0.192875669 0.195405428 0.202264581 0.210294278 0.216153834 0.230401014 0.250016140 0.250767417 0.282293544 0.305759412 0.341614228 0.374485463 0.418751848 0.433407330 0.483797322 0.494613859 0.541473863 0.581116328 0.607897893 0.631871964 0.660018889 0.738230536 0.744224462 0.754577729 0.760072719 0.770260443 0.775173249 0.776934058 0.780828263 0.787572523 0.789352539 0.804323870 0.814493156 0.817134778 0.824193352 0.842183788 0.845283375 0.848140339 0.865461508 0.888155097 0.893896616 0.900311995 0.905977234 0.912620585 0.923362698 0.936051052 0.972327021 1.435174905 1.541372711</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46403933" y3="-3.40640497" z3="10.24559578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.4976251" y3="-3.84878971" z3="9.9442152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68766598" y3="-3.72360983" z3="11.28143896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.35855436" y3="-2.30736287" z3="10.23960051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57783392" y3="-3.82863026" z3="9.29172795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51372143" y3="-3.30761759" z3="9.56789212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77750736" y3="-4.91588567" z3="9.38195192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26715646" y3="-3.53814873" z3="7.82454157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.11147209" y3="-3.88723402" z3="7.19669187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35346352" y3="-4.07587226" z3="7.51797424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81988502" y3="-1.70733738" z3="7.28971843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.57197521" y3="0.31979812" z3="6.48418536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.30496834" y3="-0.32601175" z3="6.6745854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.34399936" y3="1.30403049" z3="6.95107751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.68202222" y3="0.54631241" z3="4.96444292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.23366659" y3="1.05712668" z3="4.59846212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.52573668" y3="1.23613114" z3="4.75925453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89062046" y3="-0.74062361" z3="4.16955633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82594552" y3="-1.21842894" z3="4.51272437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08588792" y3="-1.45746996" z3="4.41931726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94700518" y3="-0.53122543" z3="2.65673006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00693948" y3="-0.05740086" z3="2.31235775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75408683" y3="0.18817307" z3="2.41782616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.17534261" y3="-1.82483186" z3="1.87747445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.12437588" y3="-2.30292062" z3="2.17926458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.21498759" y3="-1.6481021" z3="0.78691184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.36650758" y3="-2.55135435" z3="2.07425422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.8744797" y3="-2.50677584" z3="7.26596314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.770312" y3="-0.31320032" z3="7.12978064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.73275261" y3="0.20559199" z3="7.06310376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.10227618" y3="-2.16936889" z3="7.57805536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41342189" y3="0.69540183" z3="11.85914656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71245131" y3="0.51561262" z3="12.90848584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53299393" y3="1.26391347" z3="11.8717882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18650658" y3="1.33482549" z3="11.39244252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.24255469" y3="-0.61446471" z3="11.09052621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17741969" y3="-1.20345844" z3="11.15282873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.54566808" y3="-1.21820244" z3="11.57308723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.12879261" y3="-0.42891138" z3="9.61576315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15628264" y3="-1.41621476" z3="9.11836833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64846795" y3="0.16162834" z3="9.09635542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.4822887" y3="0.26114772" z3="9.4496162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45375587" y3="-0.06045336" z3="10.12555133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44385939" y3="1.27600687" z3="8.98173683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.464,-3.4064,10.2456;-1.4976,-3.8488,9.9442;-2.6877,-3.7236,11.2814;-2.3586,-2.3074,10.2396;-3.5778,-3.8286,9.2917;-4.5137,-3.3076,9.5679;-3.7775,-4.9159,9.382;-3.2672,-3.5381,7.8245;-4.1115,-3.8872,7.1967;-2.3535,-4.0759,7.518;-1.8199,-1.7073,7.2897;-.572,.3198,6.4842;.305,-.326,6.6746;-.344,1.304,6.9511;-.682,.5463,4.9644;.2337,1.0571,4.5985;-1.5257,1.2361,4.7593;-.8906,-.7406,4.1696;-1.8259,-1.2184,4.5127;-.0859,-1.4575,4.4193;-.947,-.5312,2.6567;-.0069,-.0574,2.3124;-1.7541,.1882,2.4178;-1.1753,-1.8248,1.8775;-2.1244,-2.3029,2.1793;-1.215,-1.6481,.7869;-.3665,-2.5514,2.0743;-.8745,-2.5068,7.266;-1.7703,-.3132,7.1298;-2.7328,.2056,7.0631;-3.1023,-2.1694,7.5781;.4134,.6954,11.8591;.7125,.5156,12.9085;-.533,1.2639,11.8718;1.1865,1.3348,11.3924;.2426,-.6145,11.0905;1.1774,-1.2035,11.1528;-.5457,-1.2182,11.5731;-.1288,-.4289,9.6158;-.1563,-1.4162,9.1184;.6485,.1616,9.0964;-1.4823,.2611,9.4496;-2.4538,-.0605,10.1256;-1.4439,1.276,8.9817;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605391479808</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000229863618 0.000057255379 0.021795686642 0.007516719127</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001957682574 0.001305121716</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003101297 0.000072374 0.000194222 0.000298172 0.000307862 0.000467730 0.000719718 0.001311545 0.001421341 0.001492597 0.001912273 0.002401177 0.002955111 0.003269481 0.003704377 0.004171109 0.005985900 0.006314369 0.007788064 0.008586741 0.011647784 0.011871955 0.014689681 0.016350078 0.019344361 0.020593723 0.023718877 0.026946030 0.027344903 0.030164344 0.033372177 0.033793928 0.034671944 0.036690900 0.040261192 0.040928153 0.045687864 0.046718213 0.047016961 0.050830862 0.051255819 0.052366927 0.055079484 0.058702377 0.059149212 0.062085142 0.065070810 0.070873281 0.071602288 0.074084234 0.075604395 0.076820301 0.078902205 0.079716400 0.081360768 0.083196084 0.086422784 0.099387571 0.100097492 0.103683857 0.109216114 0.111558082 0.113409974 0.115366763 0.115685599 0.129504285 0.130566685 0.135147585 0.138004579 0.139735940 0.149930962 0.154818634 0.158245884 0.161821798 0.171916294 0.178169722 0.179053714 0.192876215 0.195404280 0.202310348 0.210328846 0.216217188 0.230461018 0.250032574 0.250943362 0.282327927 0.305760386 0.341616261 0.374486112 0.418754558 0.433420860 0.483801687 0.494617869 0.541476109 0.581116902 0.607901363 0.631881462 0.660018678 0.738231746 0.744226333 0.754578146 0.760095311 0.770272115 0.775173604 0.776948313 0.780828295 0.787584787 0.789353078 0.804324263 0.814497589 0.817135039 0.824193766 0.842184845 0.845316397 0.848140504 0.865469764 0.888160830 0.893910023 0.900374084 0.905978118 0.912622532 0.923369291 0.936051657 0.972334843 1.435187850 1.541373372</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46727552" y3="-3.40427519" z3="10.25271927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49983507" y3="-3.84766092" z3="9.95572368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69378706" y3="-3.71749637" z3="11.28927712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36192026" y3="-2.3052702" z3="10.24283025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57824339" y3="-3.83028904" z3="9.29710548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51508968" y3="-3.30818832" z3="9.56845766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77808529" y3="-4.91720553" z3="9.39112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26310068" y3="-3.54570251" z3="7.82953731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.10562672" y3="-3.89726882" z3="7.20053909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.34846696" y3="-4.08485055" z3="7.52784371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81370476" y3="-1.7173775" z3="7.29172842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.56294172" y3="0.30703249" z3="6.48318373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.31130912" y3="-0.34317896" z3="6.67090162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.33056702" y3="1.28860834" z3="6.95376557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.6731212" y3="0.54089364" z3="4.9646117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.24413297" y3="1.05017104" z3="4.60026388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.51456869" y3="1.23484063" z3="4.76352914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88753173" y3="-0.74132534" z3="4.16344502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82244557" y3="-1.21940733" z3="4.50793579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08271205" y3="-1.46109936" z3="4.40538133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.9499894" y3="-0.52239566" z3="2.65222445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00994151" y3="-0.04880086" z3="2.30681471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75624076" y3="0.20095989" z3="2.42148228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.18568202" y3="-1.81050681" z3="1.86556245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.13523676" y3="-2.28769459" z3="2.16797776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22927395" y3="-1.62630641" z3="0.77638763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.37816502" y3="-2.54103727" z3="2.05421217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.86842819" y3="-2.51729729" z3="7.27454569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.76363068" y3="-0.32417826" z3="7.12588994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.72572833" y3="0.19482697" z3="7.05543278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09731987" y3="-2.17803035" z3="7.57802428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40744517" y3="0.70384522" z3="11.85894111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70418394" y3="0.52890223" z3="12.90969842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53885505" y3="1.27270647" z3="11.86710793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18164623" y3="1.3408872" z3="11.39082322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23790378" y3="-0.60949814" z3="11.09603879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17225532" y3="-1.19862838" z3="11.16333384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55192659" y3="-1.21060007" z3="11.5793135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.1296834" y3="-0.43035232" z3="9.61958346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15676845" y3="-1.41976204" z3="9.12629149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64910996" y3="0.15737668" z3="9.09921423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48216967" y3="0.26001385" z3="9.44779952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45558997" y3="-0.05813505" z3="10.12212071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44269529" y3="1.27214211" z3="8.97365272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4673,-3.4043,10.2527;-1.4998,-3.8477,9.9557;-2.6938,-3.7175,11.2893;-2.3619,-2.3053,10.2428;-3.5782,-3.8303,9.2971;-4.5151,-3.3082,9.5685;-3.7781,-4.9172,9.3911;-3.2631,-3.5457,7.8295;-4.1056,-3.8973,7.2005;-2.3485,-4.0849,7.5278;-1.8137,-1.7174,7.2917;-.5629,.307,6.4832;.3113,-.3432,6.6709;-.3306,1.2886,6.9538;-.6731,.5409,4.9646;.2441,1.0502,4.6003;-1.5146,1.2348,4.7635;-.8875,-.7413,4.1634;-1.8224,-1.2194,4.5079;-.0827,-1.4611,4.4054;-.95,-.5224,2.6522;-.0099,-.0488,2.3068;-1.7562,.201,2.4215;-1.1857,-1.8105,1.8656;-2.1352,-2.2877,2.168;-1.2293,-1.6263,.7764;-.3782,-2.541,2.0542;-.8684,-2.5173,7.2745;-1.7636,-.3242,7.1259;-2.7257,.1948,7.0554;-3.0973,-2.178,7.578;.4074,.7038,11.8589;.7042,.5289,12.9097;-.5389,1.2727,11.8671;1.1816,1.3409,11.3908;.2379,-.6095,11.096;1.1723,-1.1986,11.1633;-.5519,-1.2106,11.5793;-.1297,-.4304,9.6196;-.1568,-1.4198,9.1263;.6491,.1574,9.0992;-1.4822,.26,9.4478;-2.4556,-.0581,10.1221;-1.4427,1.2721,8.9737;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605392465525</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000234868291 0.000061661403 0.010952553584 0.003311133256</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001915967446 0.001277311631</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003041516 0.000056729 0.000075155 0.000296639 0.000314461 0.000480070 0.000600903 0.001315666 0.001425897 0.001498292 0.001908644 0.002405571 0.002951811 0.003267121 0.003701707 0.004164222 0.005988153 0.006313969 0.007782953 0.008588800 0.011640849 0.011871510 0.014690814 0.016346194 0.019344099 0.020594009 0.023718642 0.026946347 0.027343971 0.030164628 0.033372017 0.033794357 0.034672564 0.036691488 0.040261332 0.040927979 0.045685686 0.046718497 0.047016303 0.050831580 0.051256834 0.052366590 0.055078639 0.058696360 0.059184401 0.062126044 0.065074246 0.070872463 0.071597798 0.074079832 0.075614157 0.076817977 0.078899559 0.079718378 0.081362387 0.083184054 0.086423110 0.099388061 0.100097570 0.103684835 0.109217069 0.111559932 0.113410884 0.115369436 0.115687240 0.129515309 0.130566675 0.135146713 0.138006606 0.139738108 0.149933123 0.154818949 0.158247234 0.161830467 0.171919180 0.178171815 0.179052758 0.192875701 0.195406798 0.202299900 0.210401518 0.216219500 0.230468864 0.250077474 0.250954302 0.282353219 0.305760219 0.341621204 0.374492852 0.418757700 0.433424557 0.483801806 0.494618149 0.541478608 0.581116926 0.607902161 0.631884091 0.660026124 0.738233760 0.744230152 0.754582372 0.760096807 0.770272401 0.775173654 0.776951093 0.780831887 0.787585172 0.789354390 0.804324440 0.814498203 0.817134771 0.824195693 0.842185320 0.845320776 0.848141284 0.865469695 0.888165652 0.893919959 0.900391599 0.905980021 0.912623271 0.923372839 0.936054255 0.972331417 1.435187999 1.541374590</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47359104" y3="-3.40261421" z3="10.25632257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.50556758" y3="-3.84724497" z3="9.96500333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.70473961" y3="-3.71303182" z3="11.29214588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36749841" y3="-2.30373873" z3="10.24444434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58029823" y3="-3.83087997" z3="9.29730526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51812423" y3="-3.30889646" z3="9.5639969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77998411" y3="-4.91771376" z3="9.39221625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09879207" y3="-3.90283169" z3="7.19938145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a10" x3="-2.34313803" y3="-4.08622137" z3="7.53406736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81255289" y3="-1.71858757" z3="7.2914025">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a21" x3="-0.95121599" y3="-0.52043339" z3="2.65224534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22666754" y3="-1.62421911" z3="0.77573554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.37040127" y3="-2.53602292" z3="2.05216468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.86650198" y3="-2.51747459" z3="7.27267395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-2.72677704" y3="0.19296333" z3="7.05731836">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09545147" y3="-2.18067336" z3="7.57837123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41322359" y3="0.70441032" z3="11.85499778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70894589" y3="0.53096427" z3="12.90630624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53041579" y3="1.27763255" z3="11.86095449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.19049356" y3="1.33672521" z3="11.38568681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23785813" y3="-0.6103321" z3="11.09563208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17024809" y3="-1.20275938" z3="11.1636475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55362855" y3="-1.20721892" z3="11.58116608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.13084556" y3="-0.43381336" z3="9.6191436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.16014482" y3="-1.4241906" z3="9.12809642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64860773" y3="0.15112189" z3="9.09690913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48230771" y3="0.25847231" z3="9.44651627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45639815" y3="-0.05816003" z3="10.12082183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44066831" y3="1.2709156" z3="8.97370057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4736,-3.4026,10.2563;-1.5056,-3.8472,9.965;-2.7047,-3.713,11.2921;-2.3675,-2.3037,10.2444;-3.5803,-3.8309,9.2973;-4.5181,-3.3089,9.564;-3.78,-4.9177,9.3922;-3.2597,-3.5484,7.8311;-4.0988,-3.9028,7.1994;-2.3431,-4.0862,7.5341;-1.8126,-1.7186,7.2914;-.5646,.308,6.4834;.3107,-.3412,6.6702;-.3332,1.2897,6.9544;-.6764,.5424,4.9651;.2393,1.0542,4.6005;-1.5196,1.2344,4.765;-.8879,-.7399,4.1634;-1.8216,-1.2203,4.5078;-.0814,-1.4578,4.4048;-.9512,-.5204,2.6522;-.0131,-.0428,2.3072;-1.7604,.1998,2.4219;-1.1815,-1.8091,1.8647;-2.1286,-2.2909,2.1674;-1.2267,-1.6242,.7757;-.3704,-2.536,2.0522;-.8665,-2.5175,7.2727;-1.764,-.3249,7.1271;-2.7268,.193,7.0573;-3.0955,-2.1807,7.5784;.4132,.7044,11.855;.7089,.531,12.9063;-.5304,1.2776,11.861;1.1905,1.3367,11.3857;.2379,-.6103,11.0956;1.1702,-1.2028,11.1636;-.5536,-1.2072,11.5812;-.1308,-.4338,9.6191;-.1601,-1.4242,9.1281;.6486,.1511,9.0969;-1.4823,.2585,9.4465;-2.4564,-.0582,10.1208;-1.4407,1.2709,8.9737;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605392283790</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000258139267 0.000082086798 0.012396487636 0.004649257681</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001743245054 0.001162163370</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003014372 -0.000004066 0.000091194 0.000307263 0.000322604 0.000476607 0.000598486 0.001314455 0.001421288 0.001498579 0.001911455 0.002405252 0.002951002 0.003265931 0.003701567 0.004165852 0.005994011 0.006317008 0.007789018 0.008591022 0.011644546 0.011872554 0.014687738 0.016347455 0.019344324 0.020594690 0.023718399 0.026945821 0.027340333 0.030163306 0.033371770 0.033797671 0.034672413 0.036690419 0.040261357 0.040927338 0.045681073 0.046719396 0.047017458 0.050834024 0.051256994 0.052367293 0.055078190 0.058735210 0.059183322 0.062119840 0.065080645 0.070872556 0.071606248 0.074086758 0.075613660 0.076814368 0.078898773 0.079719547 0.081365766 0.083196584 0.086418275 0.099388106 0.100097700 0.103684199 0.109217748 0.111561088 0.113412135 0.115370023 0.115690986 0.129516604 0.130566901 0.135147487 0.138006021 0.139741297 0.149935747 0.154820709 0.158246076 0.161837040 0.171919860 0.178178885 0.179057589 0.192880695 0.195414914 0.202339017 0.210410107 0.216216397 0.230458297 0.250081684 0.251020493 0.282358564 0.305760345 0.341650076 0.374492991 0.418760145 0.433425138 0.483802536 0.494620667 0.541478572 0.581117624 0.607909957 0.631884496 0.660033516 0.738238669 0.744231851 0.754584238 0.760098733 0.770272473 0.775175401 0.776956212 0.780836980 0.787588780 0.789361748 0.804324733 0.814501857 0.817138682 0.824199389 0.842186573 0.845323880 0.848142746 0.865469744 0.888179428 0.893935960 0.900399142 0.905984805 0.912635042 0.923375410 0.936066379 0.972331589 1.435186843 1.541375071</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46564165" y3="-3.4040174" z3="10.25037988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.49834276" y3="-3.84707708" z3="9.95347268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69234662" y3="-3.71776304" z3="11.28642181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36043079" y3="-2.30500394" z3="10.24116321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57626621" y3="-3.82979278" z3="9.29457095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51304846" y3="-3.30812458" z3="9.56607809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77587118" y3="-4.91681605" z3="9.38779914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26116762" y3="-3.54411573" z3="7.82755832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.10324691" y3="-3.89583603" z3="7.19831483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.34632164" y3="-4.08241007" z3="7.52572439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81319707" y3="-1.71434872" z3="7.29063214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.56396813" y3="0.31115998" z3="6.48311653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.31116399" y3="-0.33769977" z3="6.67167007">
                           <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="a15" x3="-0.67438563" y3="0.54252489" z3="4.9641232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.24327797" y3="1.05018996" z3="4.59872627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.51505734" y3="1.23697867" z3="4.76187048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89019395" y3="-0.74083177" z3="4.16532664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82678036" y3="-1.21590092" z3="4.50907873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08777758" y3="-1.46195955" z3="4.41056111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.94934029" y3="-0.52539811" z3="2.65345333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.00751078" y3="-0.05523166" z3="2.30855095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.7531802" y3="0.19943388" z3="2.41938494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.18693118" y3="-1.81477611" z3="1.86962871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.13817126" y3="-2.288709" z3="2.17153651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22808274" y3="-1.63329766" z3="0.7799136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.38174254" y3="-2.54684798" z3="2.06166371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.86749915" y3="-2.51365548" z3="7.27141603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.76376761" y3="-0.32063773" z3="7.12709857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.72620771" y3="0.19779444" z3="7.05716177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09627221" y3="-2.17605079" z3="7.57705218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40681583" y3="0.70109054" z3="11.86039635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70220842" y3="0.52462004" z3="12.91125951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53928729" y3="1.27003448" z3="11.86788622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18187014" y3="1.33864646" z3="11.39449324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23756843" y3="-0.61114983" z3="11.09538988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17191009" y3="-1.20035197" z3="11.16248205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55242196" y3="-1.21291329" z3="11.57730773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.12956459" y3="-0.43023806" z3="9.61900517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15672934" y3="-1.41915233" z3="9.12498636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.64954617" y3="0.15767788" z3="9.09961452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48192989" y3="0.26043601" z3="9.44705197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45552593" y3="-0.05829231" z3="10.12105735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44165219" y3="1.27354483" z3="8.97558606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4656,-3.404,10.2504;-1.4983,-3.8471,9.9535;-2.6923,-3.7178,11.2864;-2.3604,-2.305,10.2412;-3.5763,-3.8298,9.2946;-4.513,-3.3081,9.5661;-3.7759,-4.9168,9.3878;-3.2612,-3.5441,7.8276;-4.1032,-3.8958,7.1983;-2.3463,-4.0824,7.5257;-1.8132,-1.7143,7.2906;-.564,.3112,6.4831;.3112,-.3377,6.6717;-.3329,1.2937,6.9524;-.6744,.5425,4.9641;.2433,1.0502,4.5987;-1.5151,1.237,4.7619;-.8902,-.7408,4.1653;-1.8268,-1.2159,4.5091;-.0878,-1.462,4.4106;-.9493,-.5254,2.6535;-.0075,-.0552,2.3086;-1.7532,.1994,2.4194;-1.1869,-1.8148,1.8696;-2.1382,-2.2887,2.1715;-1.2281,-1.6333,.7799;-.3817,-2.5468,2.0617;-.8675,-2.5137,7.2714;-1.7638,-.3206,7.1271;-2.7262,.1978,7.0572;-3.0963,-2.1761,7.5771;.4068,.7011,11.8604;.7022,.5246,12.9113;-.5393,1.27,11.8679;1.1819,1.3386,11.3945;.2376,-.6111,11.0954;1.1719,-1.2004,11.1625;-.5524,-1.2129,11.5773;-.1296,-.4302,9.619;-.1567,-1.4192,9.125;.6495,.1577,9.0996;-1.4819,.2604,9.4471;-2.4555,-.0583,10.1211;-1.4417,1.2735,8.9756;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605392502762</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000119509014 0.000037359639 0.018401343109 0.005481971253</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003765406346 0.002510270897</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003030081 -0.000008339 0.000139477 0.000252524 0.000302016 0.000477596 0.000557611 0.001374191 0.001422449 0.001490675 0.001915598 0.002430920 0.002958635 0.003260553 0.003709486 0.004154313 0.005990609 0.006319127 0.007769850 0.008595752 0.011638755 0.011873297 0.014686171 0.016344414 0.019350691 0.020594969 0.023719263 0.026949239 0.027341233 0.030162468 0.033372048 0.033807505 0.034675495 0.036708065 0.040261964 0.040928465 0.045696886 0.046721240 0.047037303 0.050831255 0.051261325 0.052370426 0.055082284 0.058734120 0.059246130 0.062115517 0.065096385 0.070871996 0.071620845 0.074093574 0.075613945 0.076815688 0.078907713 0.079723706 0.081368541 0.083268858 0.086419118 0.099389734 0.100102102 0.103682116 0.109216805 0.111566696 0.113411150 0.115374310 0.115695504 0.129512719 0.130566623 0.135145829 0.138007542 0.139737667 0.149941978 0.154818464 0.158251313 0.161844613 0.171917974 0.178179533 0.179052683 0.192890945 0.195445995 0.202323947 0.210485949 0.216233098 0.230533098 0.250309122 0.250975241 0.282409353 0.305762618 0.341663665 0.374504116 0.418767484 0.433427884 0.483803954 0.494651380 0.541479667 0.581119653 0.607913530 0.631886790 0.660051531 0.738241179 0.744232171 0.754587027 0.760108794 0.770273639 0.775182631 0.776980388 0.780844047 0.787649001 0.789372682 0.804325017 0.814507895 0.817168582 0.824204184 0.842195934 0.845333720 0.848144535 0.865472071 0.888187397 0.893926561 0.900421265 0.905993255 0.912633139 0.923376196 0.936079786 0.972349274 1.435225074 1.541378430</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47592014" y3="-3.40282059" z3="10.25862572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.50724744" y3="-3.84956549" z3="9.97125498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.71074796" y3="-3.71137832" z3="11.29454923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.36829814" y3="-2.30401107" z3="10.24520685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.58023485" y3="-3.83112041" z3="9.29658479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51887661" y3="-3.30858771" z3="9.56032114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.78055945" y3="-4.91786472" z3="9.39174126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.25533638" y3="-3.54966018" z3="7.83079759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09222785" y3="-3.90539411" z3="7.19675766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.33714597" y3="-4.08682954" z3="7.53686634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.80846169" y3="-1.71964961" z3="7.29081326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.5606248" y3="0.30642025" z3="6.48190166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.31427494" y3="-0.34337974" z3="6.66841243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.32849628" y3="1.28783783" z3="6.95304744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.67222953" y3="0.5415858" z3="4.96347905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.24458134" y3="1.05138575" z3="4.59884732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.51389848" y3="1.23563242" z3="4.76367079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88703948" y3="-0.73976288" z3="4.16109948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82069863" y3="-1.21909425" z3="4.5070444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08105221" y3="-1.45903709" z3="4.40041074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95325851" y3="-0.51940797" z3="2.65019121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01481815" y3="-0.04437083" z3="2.30284194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.76087756" y3="0.20304146" z3="2.4219993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.18925484" y3="-1.8069619" z3="1.86301864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.13696905" y3="-2.28586505" z3="2.16790381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.23651872" y3="-1.62185338" z3="0.77414387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.38016652" y3="-2.53635871" z3="2.04851104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.86219144" y3="-2.51813054" z3="7.27282839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.7601375" y3="-0.32611958" z3="7.12568838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.7230373" y3="0.19140998" z3="7.05487435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09136487" y3="-2.18199867" z3="7.57761726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.40796663" y3="0.70620668" z3="11.85768437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70403693" y3="0.5343619" z3="12.90910892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53788232" y3="1.27576265" z3="11.86367048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18292996" y3="1.34109656" z3="11.38805996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23755006" y3="-0.60919184" z3="11.09854245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17141197" y3="-1.19879427" z3="11.16793548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55279569" y3="-1.20823048" z3="11.58344696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.12968283" y3="-0.43435803" z3="9.62140253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15890612" y3="-1.42538123" z3="9.13210262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.65044861" y3="0.14945459" z3="9.09906085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48067122" y3="0.25813208" z3="9.44664662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45548598" y3="-0.05783314" z3="10.12030268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.4384477" y3="1.2700707" z3="8.9733586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4759,-3.4028,10.2586;-1.5072,-3.8496,9.9713;-2.7107,-3.7114,11.2945;-2.3683,-2.304,10.2452;-3.5802,-3.8311,9.2966;-4.5189,-3.3086,9.5603;-3.7806,-4.9179,9.3917;-3.2553,-3.5497,7.8308;-4.0922,-3.9054,7.1968;-2.3371,-4.0868,7.5369;-1.8085,-1.7196,7.2908;-.5606,.3064,6.4819;.3143,-.3434,6.6684;-.3285,1.2878,6.953;-.6722,.5416,4.9635;.2446,1.0514,4.5988;-1.5139,1.2356,4.7637;-.887,-.7398,4.1611;-1.8207,-1.2191,4.507;-.0811,-1.459,4.4004;-.9533,-.5194,2.6502;-.0148,-.0444,2.3028;-1.7609,.203,2.422;-1.1893,-1.807,1.863;-2.137,-2.2859,2.1679;-1.2365,-1.6219,.7741;-.3802,-2.5364,2.0485;-.8622,-2.5181,7.2728;-1.7601,-.3261,7.1257;-2.723,.1914,7.0549;-3.0914,-2.182,7.5776;.408,.7062,11.8577;.704,.5344,12.9091;-.5379,1.2758,11.8637;1.1829,1.3411,11.3881;.2376,-.6092,11.0985;1.1714,-1.1988,11.1679;-.5528,-1.2082,11.5834;-.1297,-.4344,9.6214;-.1589,-1.4254,9.1321;.6504,.1495,9.0991;-1.4807,.2581,9.4466;-2.4555,-.0578,10.1203;-1.4384,1.2701,8.9734;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.605392114138</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000325906019 0.000059783892 0.013779405534 0.004781331726</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.003083605 0.000076307 0.000137107 0.000243162 0.000343450 0.000445510 0.000587564 0.001386710 0.001448525 0.001584749 0.001947327 0.002458688 0.002953366 0.003275307 0.003720276 0.004160192 0.005996606 0.006318864 0.007784577 0.008595793 0.011640162 0.011875163 0.014685670 0.016342388 0.019350788 0.020595552 0.023719844 0.026955313 0.027347377 0.030166094 0.033371670 0.033808150 0.034679289 0.036721103 0.040261982 0.040931248 0.045722450 0.046721986 0.047037927 0.050839230 0.051264321 0.052374760 0.055086189 0.058738940 0.059265419 0.062110953 0.065098765 0.070877183 0.071626923 0.074094613 0.075614246 0.076819252 0.078906552 0.079724387 0.081371975 0.083268344 0.086422141 0.099391560 0.100102412 0.103691336 0.109217265 0.111571381 0.113412313 0.115374566 0.115696028 0.129512557 0.130566831 0.135146025 0.138006806 0.139739461 0.149951295 0.154820557 0.158256357 0.161844958 0.171918520 0.178180936 0.179064173 0.192896470 0.195489973 0.202328775 0.210485339 0.216260190 0.230561260 0.250357693 0.250987065 0.282416317 0.305763012 0.341692020 0.374515175 0.418767252 0.433433245 0.483806227 0.494656796 0.541479879 0.581121597 0.607918619 0.631889308 0.660052397 0.738243042 0.744266206 0.754588776 0.760109355 0.770274843 0.775195982 0.777051962 0.780843576 0.787664744 0.789381482 0.804329651 0.814508565 0.817183652 0.824204352 0.842208873 0.845349723 0.848145052 0.865472199 0.888187152 0.893930845 0.900424720 0.905995761 0.912645811 0.923380912 0.936083044 0.972350291 1.435349906 1.541384623</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.46933564" y3="-3.40297381" z3="10.2531131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.50161973" y3="-3.84632138" z3="9.95749999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69696856" y3="-3.71600106" z3="11.28930313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.3640075" y3="-2.30392537" z3="10.2431217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.57901333" y3="-3.82955784" z3="9.29644466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51630198" y3="-3.30796585" z3="9.56673696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.77847815" y3="-4.91659055" z3="9.39019132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.26247124" y3="-3.54478006" z3="7.82944725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.10386628" y3="-3.89711204" z3="7.19954011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.34713211" y3="-4.08302546" z3="7.5287574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81450646" y3="-1.71540528" z3="7.29118115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.56560277" y3="0.31045957" z3="6.48328189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="0.30977382" y3="-0.33823695" z3="6.67108902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.33452878" y3="1.29274614" z3="6.95292411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.67675535" y3="0.54270024" z3="4.96452096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.23931108" y3="1.05357079" z3="4.59952652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.51963884" y3="1.23465282" z3="4.76291928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88832322" y3="-0.74062837" z3="4.1645593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82233797" y3="-1.22030666" z3="4.50907399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.08227868" y3="-1.45848212" z3="4.40761246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.95061075" y3="-0.52353792" z3="2.65309553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01204207" y3="-0.047009" z3="2.30774852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.75925302" y3="0.19664734" z3="2.42095012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-1.18112737" y3="-1.8134343" z3="1.86783319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.12888997" y3="-2.29399457" z3="2.17049147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.22512068" y3="-1.63069114" z3="0.7784653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-0.37085079" y3="-2.54057617" z3="2.05762127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.86894775" y3="-2.51476876" z3="7.27151186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.76495897" y3="-0.32166771" z3="7.12775507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.72745497" y3="0.19674667" z3="7.05823494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.09748635" y3="-2.17684398" z3="7.57833135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.41020377" y3="0.70088092" z3="11.85789467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70716014" y3="0.52496424" z3="12.90843696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.53550624" y3="1.27072496" z3="11.86670353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.18496436" y3="1.33737106" z3="11.38997817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="0.23890635" y3="-0.61177312" z3="11.09416935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.17274668" y3="-1.20177217" z3="11.16062651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.55115897" y3="-1.21250503" z3="11.57746783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.12940512" y3="-0.43150515" z3="9.61807241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.15716633" y3="-1.42061202" z3="9.12449715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.6495067" y3="0.1560122" z3="9.09785879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.48168828" y3="0.25957804" z3="9.44677711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.45494532" y3="-0.05839745" z3="10.12178995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.44115512" y3="1.2727336" z3="8.97521752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" 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"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-2.4693,-3.403,10.2531;-1.5016,-3.8463,9.9575;-2.697,-3.716,11.2893;-2.364,-2.3039,10.2431;-3.579,-3.8296,9.2964;-4.5163,-3.308,9.5667;-3.7785,-4.9166,9.3902;-3.2625,-3.5448,7.8294;-4.1039,-3.8971,7.1995;-2.3471,-4.083,7.5288;-1.8145,-1.7154,7.2912;-.5656,.3105,6.4833;.3098,-.3382,6.6711;-.3345,1.2927,6.9529;-.6768,.5427,4.9645;.2393,1.0536,4.5995;-1.5196,1.2347,4.7629;-.8883,-.7406,4.1646;-1.8223,-1.2203,4.5091;-.0823,-1.4585,4.4076;-.9506,-.5235,2.6531;-.012,-.047,2.3077;-1.7593,.1966,2.421;-1.1811,-1.8134,1.8678;-2.1289,-2.294,2.1705;-1.2251,-1.6307,.7785;-.3709,-2.5406,2.0576;-.8689,-2.5148,7.2715;-1.765,-.3217,7.1278;-2.7275,.1967,7.0582;-3.0975,-2.1768,7.5783;.4102,.7009,11.8579;.7072,.525,12.9084;-.5355,1.2707,11.8667;1.185,1.3374,11.39;.2389,-.6118,11.0942;1.1727,-1.2018,11.1606;-.5512,-1.2125,11.5775;-.1294,-.4315,9.6181;-.1572,-1.4206,9.1245;.6495,.156,9.0979;-1.4817,.2596,9.4468;-2.4549,-.0584,10.1218;-1.4412,1.2727,8.9752;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.605392785905</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="126">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-91.33737875 7.93586687 32.09640846 37.47262320 49.58183900 66.95066832 69.45642411 82.91323282 104.45496689 111.96946078 121.64140742 141.45724760 146.48251127 153.04557169 175.93557729 188.80492868 227.50491670 251.91604867 263.41504662 277.48925738 291.89886438 299.50186948 324.70232957 385.88818501 394.61785569 405.93400067 432.55881281 476.84254391 506.95184482 542.25667050 607.83531757 682.05624134 744.64279260 746.97135281 762.29294017 782.35024504 800.07876950 812.20346704 832.89711638 875.78752497 888.15599197 891.50814242 910.91793695 929.53484131 943.86476453 957.23420216 966.89133281 978.74233219 1021.02842069 1026.22855763 1063.52707770 1079.87348461 1089.69773603 1109.46225470 1115.69795884 1129.08350622 1139.90315727 1143.54384692 1159.28143353 1192.24749244 1194.49767976 1212.88364496 1242.78542281 1259.65748003 1274.55694969 1304.26821816 1306.91089589 1312.20613961 1325.12272653 1329.75059902 1334.32532703 1369.73364345 1370.32520111 1385.32856922 1389.17161426 1394.21711980 1410.85915490 1417.84638623 1420.14326839 1424.91564456 1432.95070215 1436.24572323 1465.26297156 1474.95390901 1477.50308096 1478.36045817 1479.03170061 1482.39636376 1484.55375460 1490.52605216 1490.82261801 1492.02675436 1494.34556901 1502.59459804 1502.87260060 1512.13545370 1532.58867221 1717.85687181 1761.29294441 2903.07828823 2945.97604765 2982.66379451 2997.24321494 3010.12996843 3012.05729934 3013.19441862 3018.48748919 3018.89126024 3027.03949435 3028.63360238 3035.42955463 3038.08059465 3053.92303121 3063.72847034 3071.70450764 3085.80640769 3091.50801831 3095.71925467 3099.82586383 3103.96298674 3104.82939288 3105.07152723 3113.87399089 3121.46204167 3138.84135141 3171.33881849</array>
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                        </atom>
                        <atom elementType="H" id="a37" x3="3.5172636" y3="-1.60519526" z3="2.14366827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.96222379" y3="-0.57640999" z3="0.76913784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.99024348" y3="-1.4236657" z3="0.62589348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.50483538" y3="-0.60491898" z3="1.1887011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.45288166" y3="-2.35116526" z3="0.89698262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.8356875" y3="-1.1705023" z3="-0.87331583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="2.52891123" y3="-0.34618009" z3="-1.45975744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.35572393" y3="-2.00081334" z3="-1.44839332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:2.6863,2.3464,.5225;2.3783,2.1307,1.5613;3.7284,2.7168,.5349;2.6661,1.4011,-.0478;1.7511,3.3651,-.1227;2.0326,3.5002,-1.1839;1.8565,4.3554,.3655;.277,2.9712,-.0506;-.3364,3.7653,-.5218;-.0344,2.8631,1.0026;-.2989,.6482,.0178;-1.1427,-1.7099,-.1931;-.9641,-1.7133,.898;-.6844,-2.6438,-.5888;-2.6611,-1.806,-.4336;-3.045,-2.7561,-.0054;-2.8543,-1.8565,-1.5245;-3.4476,-.6366,.1542;-3.0842,.2995,-.3071;-3.2122,-.5441,1.2313;-4.9595,-.7498,-.038;-5.3238,-1.686,.429;-5.184,-.8428,-1.1184;-5.7309,.4359,.5387;-5.4092,1.3816,.0665;-6.8208,.3327,.3853;-5.5488,.5343,1.6243;-.3278,.7272,1.2532;-.4739,-.4981,-.7742;-.5317,-.34,-1.8566;.0127,1.7783,-.7352;4.2122,-2.6901,.4036;5.2591,-2.7424,.7558;4.232,-2.5846,-.6953;3.7268,-3.6553,.6426;3.4615,-1.5218,1.0416;3.5173,-1.6052,2.1437;3.9622,-.5764,.7691;1.9902,-1.4237,.6259;1.5048,-.6049,1.1887;1.4529,-2.3512,.897;1.8357,-1.1705,-.8733;2.5289,-.3462,-1.4598;1.3557,-2.0008,-1.4484;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="2.68626228" y3="2.34635222" z3="0.522452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="2.37834306" y3="2.13071708" z3="1.56125203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="3.72841076" y3="2.71684266" z3="0.53494027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="2.66607254" y3="1.40112251" z3="-0.04784131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="1.75113244" y3="3.36511622" z3="-0.12270312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="2.03263501" y3="3.50019249" z3="-1.18389907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="1.85650573" y3="4.35543336" z3="0.3655419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.27701526" y3="2.97121149" z3="-0.05061778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.33635319" y3="3.76534861" z3="-0.52177785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.03439354" y3="2.86306701" z3="1.00261417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-0.29888839" y3="0.6481521" z3="0.0177526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.14265274" y3="-1.7098541" z3="-0.19309928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.96414005" y3="-1.71326463" z3="0.89799397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.68443564" y3="-2.64384039" z3="-0.58876657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.66114706" y3="-1.80599746" z3="-0.4336338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.0449593" y3="-2.7561037" z3="-0.00541228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.85431564" y3="-1.85646031" z3="-1.5245204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.4476243" y3="-0.63660486" z3="0.15424919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.08423662" y3="0.29946697" z3="-0.30714448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.2122105" y3="-0.54405803" z3="1.23133418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-4.95950232" y3="-0.74980225" z3="-0.03795361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-5.32377212" y3="-1.68604397" z3="0.42896659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.1839858" y3="-0.84284781" z3="-1.11842125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-5.73092305" y3="0.43591741" z3="0.53874953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-5.40915403" y3="1.38155209" z3="0.06648487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-6.820807" y3="0.33269197" z3="0.38528826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-5.54876296" y3="0.53425039" z3="1.62431449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.32779959" y3="0.72724231" z3="1.25321163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.473853" y3="-0.49807875" z3="-0.7742131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.53167212" y3="-0.34002958" z3="-1.85664669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.01269234" y3="1.77834006" z3="-0.73524868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="4.21216425" y3="-2.69013436" z3="0.40362126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="5.25905232" y3="-2.7424442" z3="0.75583985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="4.23199078" y3="-2.58463312" z3="-0.69530714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="3.72678073" y3="-3.65532383" z3="0.64264356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="3.46148728" y3="-1.52175289" z3="1.0416249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="3.5172636" y3="-1.60519526" z3="2.14366827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.96222379" y3="-0.57640999" z3="0.76913784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.99024348" y3="-1.4236657" z3="0.62589348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.50483538" y3="-0.60491898" z3="1.1887011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.45288166" y3="-2.35116526" z3="0.89698262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.8356875" y3="-1.1705023" z3="-0.87331583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="2.52891123" y3="-0.34618009" z3="-1.45975744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.35572393" y3="-2.00081334" z3="-1.44839332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:2.6863,2.3464,.5225;2.3783,2.1307,1.5613;3.7284,2.7168,.5349;2.6661,1.4011,-.0478;1.7511,3.3651,-.1227;2.0326,3.5002,-1.1839;1.8565,4.3554,.3655;.277,2.9712,-.0506;-.3364,3.7653,-.5218;-.0344,2.8631,1.0026;-.2989,.6482,.0178;-1.1427,-1.7099,-.1931;-.9641,-1.7133,.898;-.6844,-2.6438,-.5888;-2.6611,-1.806,-.4336;-3.045,-2.7561,-.0054;-2.8543,-1.8565,-1.5245;-3.4476,-.6366,.1542;-3.0842,.2995,-.3071;-3.2122,-.5441,1.2313;-4.9595,-.7498,-.038;-5.3238,-1.686,.429;-5.184,-.8428,-1.1184;-5.7309,.4359,.5387;-5.4092,1.3816,.0665;-6.8208,.3327,.3853;-5.5488,.5343,1.6243;-.3278,.7272,1.2532;-.4739,-.4981,-.7742;-.5317,-.34,-1.8566;.0127,1.7783,-.7352;4.2122,-2.6901,.4036;5.2591,-2.7424,.7558;4.232,-2.5846,-.6953;3.7268,-3.6553,.6426;3.4615,-1.5218,1.0416;3.5173,-1.6052,2.1437;3.9622,-.5764,.7691;1.9902,-1.4237,.6259;1.5048,-.6049,1.1887;1.4529,-2.3512,.897;1.8357,-1.1705,-.8733;2.5289,-.3462,-1.4598;1.3557,-2.0008,-1.4484;</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">-774.605392785905</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393823311701</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.211569474204</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">0.411717832651</scalar>
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                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.189898214977</scalar>
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                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
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</formula>
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            </module>
         </module>
      </module>
   </module>
</module>
