<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.3847515" y3="-0.63075736" z3="2.0292381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.00205836" y3="-1.45593417" z3="2.42496839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.60739314" y3="-0.54291062" z3="0.95229364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.71823809" y3="0.30282676" z3="2.51789797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89385267" y3="-0.86940584" z3="2.26255051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.31659841" y3="-0.07891593" z3="1.75076747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59332474" y3="-1.82292176" z3="1.78928503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48263509" y3="-0.8877535" z3="3.73720396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.74165628" y3="0.08627788" z3="4.19065908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38355398" y3="-0.97692145" z3="3.80616035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12246767" y3="-2.02055741" z3="4.5370809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98343776" y3="-2.98733506" z3="4.02040922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.21982618" y3="-1.88733574" z3="4.60782486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62153207" y3="-2.21813472" z3="5.94225484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04856204" y3="-1.58556092" z3="7.81844058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62871302" y3="-2.58485801" z3="7.60304364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55575434" y3="-1.70098488" z3="8.79437556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91574185" y3="-0.56709183" z3="7.92800952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33961621" y3="0.4356419" z3="8.135386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40989455" y3="-0.48749979" z3="6.94819324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09680447" y3="-0.9188664" z3="9.01635302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56355506" y3="-1.89334679" z3="8.77449667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.44480176" y3="-1.06833408" z3="9.96888873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19229165" y3="0.12945221" z3="9.22854266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.81523888" y3="-0.18243578" z3="10.08609825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72456673" y3="1.08787949" z3="9.52385488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09260438" y3="0.35681225" z3="8.01509386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5351899" y3="0.78210997" z3="7.16257941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.91176454" y3="1.05646303" z3="8.2543571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54845377" y3="-0.59147904" z3="7.67700303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91355105" y3="-3.35201614" z3="6.49256803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31108018" y3="-3.0809139" z3="7.49656017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03721555" y3="-1.21970376" z3="6.72497335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86931434" y3="-0.25558465" z3="6.23781323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.51843761" y3="1.90798474" z3="6.71759238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.4306851" y3="2.04652968" z3="6.85213549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.94207073" y3="2.87247037" z3="6.3889168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.66730874" y3="1.18769939" z3="5.89496789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.18403249" y3="1.43642142" z3="8.00850694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.11978049" y3="2.2432778" z3="8.75984059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.26369098" y3="1.28192872" z3="7.82496464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59986268" y3="0.16742543" z3="8.63192623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10999573" y3="-0.03202754" z3="9.59054781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.53584051" y3="0.30941511" z3="8.88674076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80212166" y3="-1.10261404" z3="7.81257239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.80854275" y3="-2.2254774" z3="8.41005182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51001313" y3="-0.96360034" z3="6.96136284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-5.3848,-.6308,2.0292;-6.0021,-1.4559,2.425;-5.6074,-.5429,.9523;-5.7182,.3028,2.5179;-3.8939,-.8694,2.2626;-3.3166,-.0789,1.7508;-3.5933,-1.8229,1.7893;-3.4826,-.8878,3.7372;-3.7417,.0863,4.1907;-2.3836,-.9769,3.8062;-4.1225,-2.0206,4.5371;-3.9834,-2.9873,4.0204;-5.2198,-1.8873,4.6078;-3.6215,-2.2181,5.9423;-2.0486,-1.5856,7.8184;-1.6287,-2.5849,7.603;-2.5558,-1.701,8.7944;-.9157,-.5671,7.928;-1.3396,.4356,8.1354;-.4099,-.4875,6.9482;.0968,-.9189,9.0164;.5636,-1.8933,8.7745;-.4448,-1.0683,9.9689;1.1923,.1295,9.2285;1.8152,-.1824,10.0861;.7246,1.0879,9.5239;2.0926,.3568,8.0151;1.5352,.7821,7.1626;2.9118,1.0565,8.2544;2.5485,-.5915,7.677;-3.9136,-3.352,6.4926;-4.3111,-3.0809,7.4966;-3.0372,-1.2197,6.725;-2.8693,-.2556,6.2378;-4.5184,1.908,6.7176;-3.4307,2.0465,6.8521;-4.9421,2.8725,6.3889;-4.6673,1.1877,5.895;-5.184,1.4364,8.0085;-5.1198,2.2433,8.7598;-6.2637,1.2819,7.825;-4.5999,.1674,8.6319;-5.11,-.032,9.5905;-3.5358,.3094,8.8867;-4.8021,-1.1026,7.8126;-4.8085,-2.2255,8.4101;-5.51,-.9636,6.9614;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260575443670</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002835364559 0.000542415753 0.021699108553 0.008423087861</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094256830 0.000032526 0.000072734 0.000119768 0.000247190 0.000334030 0.000608797 0.000974936 0.001045776 0.001181570 0.001484803 0.001906636 0.002088299 0.003482651 0.003637954 0.004102494 0.004925994 0.005885132 0.006133492 0.006702540 0.008569207 0.011796781 0.013644763 0.014252108 0.015429415 0.017683128 0.021693755 0.024697192 0.028133070 0.030146720 0.032651450 0.032923791 0.033319733 0.036444324 0.039161248 0.041118988 0.042407548 0.042871902 0.045603529 0.046976645 0.047433466 0.051959726 0.052791654 0.053058156 0.053681535 0.056451183 0.056961588 0.057916373 0.059273650 0.064549461 0.066945908 0.070043999 0.070748605 0.073515838 0.075223642 0.076873208 0.077862353 0.080508660 0.081185208 0.083243778 0.089384137 0.095901911 0.099358675 0.101572262 0.104772171 0.107518086 0.111267531 0.112370482 0.113971449 0.115219888 0.127205138 0.128697457 0.131497980 0.135914798 0.139549788 0.142081898 0.144167163 0.150947924 0.162386643 0.166702429 0.169742497 0.172697015 0.178080529 0.184448060 0.198726135 0.206469901 0.207557346 0.217003041 0.225526066 0.236927231 0.252499786 0.271433989 0.295870201 0.308693186 0.359747798 0.383733470 0.401937796 0.440409733 0.471116682 0.523709108 0.531649669 0.600453590 0.607440611 0.620625434 0.627097749 0.707928006 0.758172892 0.760838284 0.764055198 0.767880868 0.773143163 0.777390708 0.788277171 0.795660473 0.796294337 0.798667519 0.800168745 0.812930425 0.839974651 0.843161228 0.844093075 0.847542849 0.851036606 0.862933966 0.878665630 0.894238552 0.903362177 0.906592798 0.916605744 0.923613264 0.924209834 0.934823593 1.048535267 1.153674238 1.317976154</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="-5.39474586" y3="-0.63760053" z3="2.02415808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.01123969" y3="-1.46264072" z3="2.42141533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.61903488" y3="-0.55025754" z3="0.94748912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.72753085" y3="0.29623813" z3="2.51282769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.90350068" y3="-0.87575554" z3="2.2555272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.32727546" y3="-0.08553129" z3="1.7421118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60336861" y3="-1.82959422" z3="1.78263216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49001365" y3="-0.89239687" z3="3.72957466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.75157602" y3="0.08112106" z3="4.18294719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39049445" y3="-0.97778183" z3="3.79640809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12359455" y3="-2.02672894" z3="4.53207602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.98043798" y3="-2.99345691" z3="4.01627374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22158074" y3="-1.89921486" z3="4.60351682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61853588" y3="-2.22220907" z3="5.93728109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04099075" y3="-1.58480873" z3="7.80998729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.61612053" y3="-2.58275035" z3="7.59742104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5536582" y3="-1.70203423" z3="8.78310986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91136597" y3="-0.56263139" z3="7.92871988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33906075" y3="0.43807509" z3="8.13825797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40159283" y3="-0.47745279" z3="6.95131977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09926476" y3="-0.91502242" z3="9.01902958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56721049" y3="-1.88886356" z3="8.77686586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.44393126" y3="-1.06610593" z3="9.97041958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19457756" y3="0.13304568" z3="9.23530606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.81510581" y3="-0.18013518" z3="10.09421325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72671705" y3="1.09141253" z3="9.53059667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09887912" y3="0.36161174" z3="8.02495133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54459182" y3="0.78872069" z3="7.17131482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.91788032" y3="1.06024805" z3="8.26787711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55518457" y3="-0.58643882" z3="7.68680388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91469612" y3="-3.35202764" z3="6.4916898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33155069" y3="-3.06961679" z3="7.49811751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02297384" y3="-1.22283848" z3="6.71015515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84996385" y3="-0.26222001" z3="6.21718086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.50592922" y3="1.91086564" z3="6.7311375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.41788019" y3="2.03987234" z3="6.87241427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.92037162" y3="2.87915363" z3="6.40210889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.65552182" y3="1.19270724" z3="5.90676403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.1816497" y3="1.44170268" z3="8.01732512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.11283636" y3="2.24410951" z3="8.77298093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.26212558" y3="1.29743996" z3="7.82946432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61036525" y3="0.16480067" z3="8.635402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1279145" y3="-0.03920734" z3="9.5894179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54660234" y3="0.29481469" z3="8.89819886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81406913" y3="-1.09568263" z3="7.80648714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82201038" y3="-2.22055642" z3="8.39885712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51078535" y3="-0.95504102" z3="6.94721753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3947,-.6376,2.0242;-6.0112,-1.4626,2.4214;-5.619,-.5503,.9475;-5.7275,.2962,2.5128;-3.9035,-.8758,2.2555;-3.3273,-.0855,1.7421;-3.6034,-1.8296,1.7826;-3.49,-.8924,3.7296;-3.7516,.0811,4.1829;-2.3905,-.9778,3.7964;-4.1236,-2.0267,4.5321;-3.9804,-2.9935,4.0163;-5.2216,-1.8992,4.6035;-3.6185,-2.2222,5.9373;-2.041,-1.5848,7.81;-1.6161,-2.5828,7.5974;-2.5537,-1.702,8.7831;-.9114,-.5626,7.9287;-1.3391,.4381,8.1383;-.4016,-.4775,6.9513;.0993,-.915,9.019;.5672,-1.8889,8.7769;-.4439,-1.0661,9.9704;1.1946,.133,9.2353;1.8151,-.1801,10.0942;.7267,1.0914,9.5306;2.0989,.3616,8.025;1.5446,.7887,7.1713;2.9179,1.0602,8.2679;2.5552,-.5864,7.6868;-3.9147,-3.352,6.4917;-4.3316,-3.0696,7.4981;-3.023,-1.2228,6.7102;-2.85,-.2622,6.2172;-4.5059,1.9109,6.7311;-3.4179,2.0399,6.8724;-4.9204,2.8792,6.4021;-4.6555,1.1927,5.9068;-5.1816,1.4417,8.0173;-5.1128,2.2441,8.773;-6.2621,1.2974,7.8295;-4.6104,.1648,8.6354;-5.1279,-.0392,9.5894;-3.5466,.2948,8.8982;-4.8141,-1.0957,7.8065;-4.822,-2.2206,8.3989;-5.5108,-.955,6.9472;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260664111693</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000346143078 0.000076250637 0.032046474343 0.008422134657</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094267366 0.000059334 0.000106461 0.000123013 0.000246250 0.000334333 0.000583820 0.000981006 0.001047625 0.001183081 0.001524738 0.001885601 0.002084585 0.003478410 0.003640105 0.004126298 0.004936652 0.005853738 0.006138547 0.006705787 0.008568253 0.011740434 0.013644878 0.014240037 0.015427742 0.017658955 0.021678698 0.024639131 0.028134454 0.030147048 0.032649654 0.032923865 0.033319761 0.036442034 0.039160646 0.041116500 0.042407756 0.042872859 0.045602618 0.046976684 0.047433304 0.051958825 0.052791028 0.053057780 0.053681555 0.056448797 0.056960527 0.057915914 0.059272995 0.064551066 0.066952995 0.070043941 0.070748604 0.073516906 0.075223524 0.076873191 0.077862174 0.080508169 0.081186018 0.083247401 0.089383358 0.095901669 0.099358931 0.101572490 0.104771692 0.107523099 0.111267406 0.112370764 0.113970957 0.115219754 0.127205100 0.128704417 0.131499139 0.135915166 0.139549538 0.142084235 0.144167228 0.150948860 0.162386578 0.166702902 0.169742404 0.172697049 0.178085088 0.184447834 0.198726449 0.206477439 0.207561139 0.217003778 0.225528072 0.236931876 0.252498069 0.271455160 0.295874587 0.308693788 0.359747156 0.383740776 0.401951550 0.440424323 0.471116329 0.523715373 0.531649562 0.600453162 0.607440324 0.620625245 0.627097469 0.707927638 0.758172938 0.760838882 0.764054941 0.767880991 0.773143160 0.777390712 0.788277088 0.795660559 0.796294306 0.798667539 0.800168769 0.812930419 0.839974681 0.843161161 0.844093149 0.847543045 0.851036548 0.862933948 0.878665624 0.894238497 0.903362206 0.906592783 0.916606281 0.923613248 0.924209801 0.934823167 1.048528685 1.153675596 1.317978895</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="-5.40884198" y3="-0.64969367" z3="2.01999684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.02054024" y3="-1.47663727" z3="2.42076392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.63567573" y3="-0.56647945" z3="0.94351315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.74524119" y3="0.28388857" z3="2.50665833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91595318" y3="-0.87991378" z3="2.24902189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.34466116" y3="-0.08798498" z3="1.73269338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.61214135" y3="-1.83330183" z3="1.77753219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49924643" y3="-0.891833" z3="3.72230492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.76487053" y3="0.08098463" z3="4.17495401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39914372" y3="-0.97156269" z3="3.78673851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12546084" y3="-2.02828873" z3="4.52741319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.97903205" y3="-2.99464496" z3="4.01177515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22388531" y3="-1.90604958" z3="4.60113254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61695371" y3="-2.22199634" z3="5.93178724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03740099" y3="-1.58475053" z3="7.80268488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60906882" y3="-2.5808186" z3="7.58822431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55188696" y3="-1.7067251" z3="8.77431447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91092396" y3="-0.55986489" z3="7.92758643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34170133" y3="0.43941461" z3="8.13738555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39753945" y3="-0.47159478" z3="6.95237117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09608257" y3="-0.91214571" z3="9.02137326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56607998" y3="-1.88520332" z3="8.78001468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.45071168" y3="-1.06494964" z3="9.97045157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18948545" y3="0.13673163" z3="9.2434313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.80563029" y3="-0.17608201" z3="10.1056531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71943592" y3="1.09478247" z3="9.53629457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10027149" y3="0.36588436" z3="8.0380264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55039523" y3="0.79238735" z3="7.18121849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.91737062" y3="1.0652078" z3="8.2854362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55927072" y3="-0.58183844" z3="7.70260862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91236912" y3="-3.35112483" z3="6.48712949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33146757" y3="-3.06708951" z3="7.49444701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01857241" y3="-1.22290242" z3="6.70236525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84440221" y3="-0.26326181" z3="6.20816793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.48289667" y3="1.91771566" z3="6.74176324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.39496964" y3="2.0382165" z3="6.89167011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.88832515" y3="2.89120849" z3="6.41666667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.63154134" y3="1.20635524" z3="5.91132515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.17084971" y3="1.44425431" z3="8.01996298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.10357463" y3="2.2418735" z3="8.78080059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.25065071" y3="1.30691548" z3="7.82318067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61100882" y3="0.16122142" z3="8.6358536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13636439" y3="-0.04379798" z3="9.58547496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54843251" y3="0.28375249" z3="8.90700529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81449802" y3="-1.09574907" z3="7.80228182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82106767" y3="-2.22249947" z3="8.39139606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50963514" y3="-0.95267286" z3="6.94250075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4088,-.6497,2.02;-6.0205,-1.4766,2.4208;-5.6357,-.5665,.9435;-5.7452,.2839,2.5067;-3.916,-.8799,2.249;-3.3447,-.088,1.7327;-3.6121,-1.8333,1.7775;-3.4992,-.8918,3.7223;-3.7649,.081,4.175;-2.3991,-.9716,3.7867;-4.1255,-2.0283,4.5274;-3.979,-2.9946,4.0118;-5.2239,-1.906,4.6011;-3.617,-2.222,5.9318;-2.0374,-1.5848,7.8027;-1.6091,-2.5808,7.5882;-2.5519,-1.7067,8.7743;-.9109,-.5599,7.9276;-1.3417,.4394,8.1374;-.3975,-.4716,6.9524;.0961,-.9121,9.0214;.5661,-1.8852,8.78;-.4507,-1.0649,9.9705;1.1895,.1367,9.2434;1.8056,-.1761,10.1057;.7194,1.0948,9.5363;2.1003,.3659,8.038;1.5504,.7924,7.1812;2.9174,1.0652,8.2854;2.5593,-.5818,7.7026;-3.9124,-3.3511,6.4871;-4.3315,-3.0671,7.4944;-3.0186,-1.2229,6.7024;-2.8444,-.2633,6.2082;-4.4829,1.9177,6.7418;-3.395,2.0382,6.8917;-4.8883,2.8912,6.4167;-4.6315,1.2064,5.9113;-5.1708,1.4443,8.02;-5.1036,2.2419,8.7808;-6.2507,1.3069,7.8232;-4.611,.1612,8.6359;-5.1364,-.0438,9.5855;-3.5484,.2838,8.907;-4.8145,-1.0957,7.8023;-4.8211,-2.2225,8.3914;-5.5096,-.9527,6.9425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260682054308</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000325924281 0.000064362535 0.032028512237 0.008424300511</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094268157 0.000040283 0.000073560 0.000122055 0.000243057 0.000334338 0.000603676 0.000980968 0.001047406 0.001182996 0.001522343 0.001890072 0.002084142 0.003479819 0.003640059 0.004124942 0.004936939 0.005852606 0.006139197 0.006705131 0.008566705 0.011748073 0.013645056 0.014242065 0.015429695 0.017660466 0.021680261 0.024649570 0.028134468 0.030147093 0.032649981 0.032923872 0.033319831 0.036443112 0.039160727 0.041119682 0.042407788 0.042872976 0.045602976 0.046976677 0.047433324 0.051958596 0.052791091 0.053057765 0.053681567 0.056451056 0.056961021 0.057915984 0.059276597 0.064550931 0.066954833 0.070043891 0.070748605 0.073516771 0.075223746 0.076873160 0.077862171 0.080509225 0.081186367 0.083250706 0.089384458 0.095902411 0.099358967 0.101572464 0.104772013 0.107525592 0.111267531 0.112370911 0.113970883 0.115222209 0.127205319 0.128711501 0.131500190 0.135915372 0.139549892 0.142084642 0.144167455 0.150949750 0.162386579 0.166702875 0.169742391 0.172697162 0.178085051 0.184447946 0.198726513 0.206476891 0.207561017 0.217003828 0.225537706 0.236933747 0.252498389 0.271456674 0.295874895 0.308694938 0.359747250 0.383741086 0.401951356 0.440424244 0.471116489 0.523715451 0.531649616 0.600453568 0.607440451 0.620626358 0.627097441 0.707927899 0.758172930 0.760839316 0.764055178 0.767881039 0.773143179 0.777390713 0.788277096 0.795660571 0.796294336 0.798667545 0.800168795 0.812930476 0.839974691 0.843161000 0.844093149 0.847543107 0.851036544 0.862934013 0.878665668 0.894238822 0.903362329 0.906592864 0.916607937 0.923613199 0.924209741 0.934823029 1.048532142 1.153675401 1.317980446</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="-5.42183109" y3="-0.66214354" z3="2.016857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.02716741" y3="-1.4935887" z3="2.41802266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.64998674" y3="-0.5806346" z3="0.9405322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.76482925" y3="0.26897403" z3="2.50368552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.92705974" y3="-0.88135631" z3="2.24482938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.36201629" y3="-0.08495152" z3="1.72846574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.61650646" y3="-1.83227223" z3="1.77265047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.50914029" y3="-0.89109858" z3="3.7178221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.78167803" y3="0.07941629" z3="4.17144521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40839818" y3="-0.9628109" z3="3.78121567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12656941" y3="-2.03259573" z3="4.52242991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.973655" y3="-2.99751194" z3="4.00579086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22582748" y3="-1.91846615" z3="4.59689513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61664223" y3="-2.22462943" z3="5.92648718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03536732" y3="-1.5874172" z3="7.79573502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60304401" y3="-2.58104288" z3="7.57777709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55058508" y3="-1.71520771" z3="8.76624813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91246862" y3="-0.55918516" z3="7.92638843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34677605" y3="0.4384371" z3="8.13664957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39593016" y3="-0.46741489" z3="6.95314367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0916574" y3="-0.91064386" z3="9.0231561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56489755" y3="-1.8822082" z3="8.7820797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.45823751" y3="-1.06621002" z3="9.96998924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18176447" y3="0.1404591" z3="9.25103461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.79447312" y3="-0.17162372" z3="10.11596474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70831831" y3="1.09731867" z3="9.54235469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09788752" y3="0.37232913" z3="8.05021934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.55117265" y3="0.79766301" z3="7.19082245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.91196432" y3="1.0736689" z3="8.3019128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56100516" y3="-0.57411763" z3="7.71683169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91211565" y3="-3.35310518" z3="6.48311416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33341529" y3="-3.06718612" z3="7.48961616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01723737" y3="-1.22496553" z3="6.69602457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84198159" y3="-0.26616739" z3="6.20044316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.4589914" y3="1.92471458" z3="6.75048747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.37107878" y3="2.03686088" z3="6.90638741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.85629664" y3="2.9028381" z3="6.42939822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.60839827" y3="1.2193378" z3="5.91517081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.15613415" y3="1.44832192" z3="8.02241233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.08921569" y3="2.24181891" z3="8.78760187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.23548356" y3="1.31709439" z3="7.81932836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60556932" y3="0.15996985" z3="8.63507754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13616722" y3="-0.0459417" z3="9.58153499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.54371629" y3="0.27556182" z3="8.91159487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81194643" y3="-1.09355058" z3="7.79723783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82276377" y3="-2.22107787" z3="8.38497614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50639675" y3="-0.94632188" z3="6.93750965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4218,-.6621,2.0169;-6.0272,-1.4936,2.418;-5.65,-.5806,.9405;-5.7648,.269,2.5037;-3.9271,-.8814,2.2448;-3.362,-.085,1.7285;-3.6165,-1.8323,1.7727;-3.5091,-.8911,3.7178;-3.7817,.0794,4.1714;-2.4084,-.9628,3.7812;-4.1266,-2.0326,4.5224;-3.9737,-2.9975,4.0058;-5.2258,-1.9185,4.5969;-3.6166,-2.2246,5.9265;-2.0354,-1.5874,7.7957;-1.603,-2.581,7.5778;-2.5506,-1.7152,8.7662;-.9125,-.5592,7.9264;-1.3468,.4384,8.1366;-.3959,-.4674,6.9531;.0917,-.9106,9.0232;.5649,-1.8822,8.7821;-.4582,-1.0662,9.97;1.1818,.1405,9.251;1.7945,-.1716,10.116;.7083,1.0973,9.5424;2.0979,.3723,8.0502;1.5512,.7977,7.1908;2.912,1.0737,8.3019;2.561,-.5741,7.7168;-3.9121,-3.3531,6.4831;-4.3334,-3.0672,7.4896;-3.0172,-1.225,6.696;-2.842,-.2662,6.2004;-4.459,1.9247,6.7505;-3.3711,2.0369,6.9064;-4.8563,2.9028,6.4294;-4.6084,1.2193,5.9152;-5.1561,1.4483,8.0224;-5.0892,2.2418,8.7876;-6.2355,1.3171,7.8193;-4.6056,.16,8.6351;-5.1362,-.0459,9.5815;-3.5437,.2756,8.9116;-4.8119,-1.0936,7.7972;-4.8228,-2.2211,8.385;-5.5064,-.9463,6.9375;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260695756890</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000172782679 0.000044789736 0.034115390008 0.008422166287</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002604427733 0.001736285155</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094276352 0.000039066 0.000066997 0.000120335 0.000240957 0.000335593 0.000601447 0.000981299 0.001047285 0.001183000 0.001523523 0.001890253 0.002084530 0.003479935 0.003640012 0.004124815 0.004936736 0.005854302 0.006138737 0.006705035 0.008566559 0.011747437 0.013645087 0.014242384 0.015429877 0.017660517 0.021680245 0.024651712 0.028134570 0.030147061 0.032650174 0.032923858 0.033319834 0.036443138 0.039161019 0.041120652 0.042407784 0.042872961 0.045603135 0.046976658 0.047433382 0.051958440 0.052790982 0.053057742 0.053681621 0.056451073 0.056961220 0.057916241 0.059275754 0.064550825 0.066954787 0.070043697 0.070748553 0.073516737 0.075223749 0.076873064 0.077862159 0.080509145 0.081186421 0.083250498 0.089384235 0.095902470 0.099359008 0.101572383 0.104772013 0.107526505 0.111267527 0.112370869 0.113970872 0.115222077 0.127205418 0.128713519 0.131500277 0.135915383 0.139549930 0.142085009 0.144167531 0.150949869 0.162386595 0.166702792 0.169742383 0.172697101 0.178084897 0.184447944 0.198726508 0.206476430 0.207561043 0.217003466 0.225535229 0.236933628 0.252497314 0.271457327 0.295874600 0.308694727 0.359747134 0.383741145 0.401951037 0.440423990 0.471116354 0.523715452 0.531649534 0.600453288 0.607440433 0.620625984 0.627097256 0.707927869 0.758172887 0.760839266 0.764055051 0.767881034 0.773143175 0.777390712 0.788277018 0.795660485 0.796294262 0.798667538 0.800168788 0.812930451 0.839974669 0.843160662 0.844093122 0.847542926 0.851036454 0.862933861 0.878665633 0.894238657 0.903362310 0.906592846 0.916607558 0.923613106 0.924209671 0.934822834 1.048532267 1.153675353 1.317980560</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="-5.43478956" y3="-0.67374254" z3="2.01450458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.03362049" y3="-1.50996204" z3="2.41554237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.6641309" y3="-0.59336915" z3="0.9383443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.78455119" y3="0.25449618" z3="2.50203732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93826723" y3="-0.8818082" z3="2.24148916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.37953327" y3="-0.08072977" z3="1.72546467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62082782" y3="-1.82996758" z3="1.76830535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.51932597" y3="-0.88982576" z3="3.71422599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.79870713" y3="0.07818015" z3="4.16910026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41805009" y3="-0.95354265" z3="3.77667857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12796025" y3="-2.03643851" z3="4.51809738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.96843529" y3="-2.99965109" z3="4.00018093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22792974" y3="-1.93052834" z3="4.59329858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6161052" y3="-2.22704617" z3="5.9216719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03357371" y3="-1.59059277" z3="7.78982021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59729428" y3="-2.58189169" z3="7.56907773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55015641" y3="-1.72375006" z3="8.75891954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91449532" y3="-0.55897508" z3="7.92626552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35266528" y3="0.43681423" z3="8.13719393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39530576" y3="-0.46345867" z3="6.95480371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08726687" y3="-0.90949582" z3="9.02546046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56387386" y3="-1.87938798" z3="8.78427639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.46513086" y3="-1.06811156" z3="9.97032219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.173789" y3="0.14418307" z3="9.25843325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7841022" y3="-0.16722842" z3="10.12527405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69679241" y3="1.09950752" z3="9.54900655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09374882" y3="0.37966563" z3="8.06129449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54912168" y3="0.80421462" z3="7.2002052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.90490325" y3="1.08305112" z3="8.31666353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56075353" y3="-0.5652044" z3="7.72888237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91172333" y3="-3.35498028" z3="6.4795774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33425094" y3="-3.06726089" z3="7.4847718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01466875" y3="-1.22762116" z3="6.68964182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83871028" y3="-0.26924936" z3="6.19365107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.43333506" y3="1.93065036" z3="6.75748195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.345508" y3="2.03435809" z3="6.91991619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.82218125" y3="2.91328744" z3="6.4398045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.58303121" y3="1.23103787" z3="5.91745275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.14054404" y3="1.45192216" z3="8.02298098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.07401415" y3="2.24161739" z3="8.79211209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.21941889" y3="1.32733137" z3="7.8130334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60024266" y3="0.15826301" z3="8.63365984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13598336" y3="-0.04700301" z3="9.5774029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.53891864" y3="0.26650829" z3="8.91517356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81053226" y3="-1.09246507" z3="7.79283468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82426239" y3="-2.22103577" z3="8.37825466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50365472" y3="-0.94142742" z3="6.93276173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4348,-.6737,2.0145;-6.0336,-1.51,2.4155;-5.6641,-.5934,.9383;-5.7846,.2545,2.502;-3.9383,-.8818,2.2415;-3.3795,-.0807,1.7255;-3.6208,-1.83,1.7683;-3.5193,-.8898,3.7142;-3.7987,.0782,4.1691;-2.4181,-.9535,3.7767;-4.128,-2.0364,4.5181;-3.9684,-2.9997,4.0002;-5.2279,-1.9305,4.5933;-3.6161,-2.227,5.9217;-2.0336,-1.5906,7.7898;-1.5973,-2.5819,7.5691;-2.5502,-1.7238,8.7589;-.9145,-.559,7.9263;-1.3527,.4368,8.1372;-.3953,-.4635,6.9548;.0873,-.9095,9.0255;.5639,-1.8794,8.7843;-.4651,-1.0681,9.9703;1.1738,.1442,9.2584;1.7841,-.1672,10.1253;.6968,1.0995,9.549;2.0937,.3797,8.0613;1.5491,.8042,7.2002;2.9049,1.0831,8.3167;2.5608,-.5652,7.7289;-3.9117,-3.355,6.4796;-4.3343,-3.0673,7.4848;-3.0147,-1.2276,6.6896;-2.8387,-.2692,6.1937;-4.4333,1.9307,6.7575;-3.3455,2.0344,6.9199;-4.8222,2.9133,6.4398;-4.583,1.231,5.9175;-5.1405,1.4519,8.023;-5.074,2.2416,8.7921;-6.2194,1.3273,7.813;-4.6002,.1583,8.6337;-5.136,-.047,9.5774;-3.5389,.2665,8.9152;-4.8105,-1.0925,7.7928;-4.8243,-2.221,8.3783;-5.5037,-.9414,6.9328;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260707654277</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000201434433 0.000041171604 0.033283775348 0.008413883730</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002233977543 0.001489318362</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094282710 0.000037523 0.000067481 0.000120123 0.000240829 0.000335587 0.000602035 0.000981348 0.001047475 0.001182961 0.001523428 0.001890408 0.002084711 0.003479935 0.003640223 0.004124900 0.004936690 0.005854641 0.006138725 0.006705065 0.008566506 0.011747402 0.013645096 0.014242603 0.015429899 0.017660496 0.021680155 0.024652740 0.028134593 0.030147035 0.032650225 0.032923844 0.033319809 0.036443264 0.039161252 0.041120943 0.042407851 0.042872851 0.045603085 0.046976633 0.047433370 0.051958188 0.052790861 0.053057706 0.053681640 0.056451410 0.056961419 0.057916011 0.059275491 0.064550607 0.066954715 0.070043295 0.070748338 0.073516488 0.075223707 0.076872948 0.077862163 0.080509112 0.081186186 0.083250433 0.089384141 0.095902507 0.099358993 0.101572318 0.104771949 0.107527001 0.111267527 0.112370831 0.113970849 0.115221981 0.127205589 0.128714797 0.131500065 0.135915397 0.139549714 0.142084707 0.144167627 0.150949960 0.162386599 0.166702781 0.169742331 0.172697028 0.178084470 0.184447844 0.198726497 0.206476098 0.207560801 0.217001257 0.225534232 0.236933502 0.252496532 0.271456379 0.295874341 0.308694570 0.359747007 0.383741190 0.401950389 0.440423651 0.471116289 0.523715368 0.531649452 0.600453058 0.607440427 0.620625874 0.627096974 0.707927878 0.758172821 0.760839203 0.764054946 0.767881017 0.773143169 0.777390712 0.788276952 0.795660403 0.796294182 0.798667526 0.800168779 0.812930433 0.839974648 0.843160352 0.844093093 0.847542805 0.851036277 0.862933698 0.878665609 0.894238490 0.903362303 0.906592795 0.916607263 0.923613004 0.924209597 0.934822570 1.048532143 1.153675283 1.317980517</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="-5.44708341" y3="-0.68566073" z3="2.01224283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.03897772" y3="-1.52729762" z3="2.41228425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.6771967" y3="-0.60582545" z3="0.93621127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.80443276" y3="0.23906783" z3="2.50097733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9488405" y3="-0.8817013" z3="2.23873879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.39678264" y3="-0.07532076" z3="1.72375901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62369032" y3="-1.82656768" z3="1.76414752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52949042" y3="-0.88846908" z3="3.7113869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.8164999" y3="0.07660201" z3="4.16784833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42771089" y3="-0.94358867" z3="3.77333122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12906739" y3="-2.04080215" z3="4.51371129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.962127" y3="-3.00208097" z3="3.99437335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22982261" y3="-1.94376549" z3="4.5890427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61645554" y3="-2.2299978" z3="5.9171665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03188513" y3="-1.59426047" z3="7.7837296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59195101" y3="-2.58326766" z3="7.55994912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54933658" y3="-1.73269588" z3="8.7516082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91631229" y3="-0.55955341" z3="7.92536961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35789487" y3="0.43458496" z3="8.13671148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39450093" y3="-0.46071479" z3="6.95564709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08310593" y3="-0.90907387" z3="9.02704994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56344728" y3="-1.87707532" z3="8.78565482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47185302" y3="-1.07109671" z3="9.96984108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16564241" y3="0.14750109" z3="9.26555072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77380626" y3="-0.16346505" z3="10.13406915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.68472642" y3="1.10091015" z3="9.55598485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0891708" y3="0.3877038" z3="8.07209078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54630233" y3="0.81177194" z3="7.2096505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.89714626" y3="1.09331321" z3="8.33143741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56041353" y3="-0.55517863" z3="7.74000262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91306134" y3="-3.35695696" z3="6.47630358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33663934" y3="-3.06734844" z3="7.48050843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01335726" y3="-1.23058918" z3="6.68404281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83560315" y3="-0.27323958" z3="6.18666844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.40793979" y3="1.93676025" z3="6.76443872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.32042076" y3="2.03274339" z3="6.93333662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.78889747" y3="2.92340846" z3="6.44980865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.55732447" y3="1.24244556" z3="5.92006188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.12495734" y3="1.45599388" z3="8.02354316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.05913566" y3="2.24207428" z3="8.79643103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.20316037" y3="1.33757874" z3="7.806846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59459779" y3="0.15742599" z3="8.63227319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13571174" y3="-0.04750919" z3="9.57307647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5340322" y3="0.2586454" z3="8.91907464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80806313" y3="-1.09059547" z3="7.78825501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82573954" y3="-2.21977078" z3="8.37263927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50069226" y3="-0.9357246" z3="6.92847563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4471,-.6857,2.0122;-6.039,-1.5273,2.4123;-5.6772,-.6058,.9362;-5.8044,.2391,2.501;-3.9488,-.8817,2.2387;-3.3968,-.0753,1.7238;-3.6237,-1.8266,1.7641;-3.5295,-.8885,3.7114;-3.8165,.0766,4.1678;-2.4277,-.9436,3.7733;-4.1291,-2.0408,4.5137;-3.9621,-3.0021,3.9944;-5.2298,-1.9438,4.589;-3.6165,-2.23,5.9172;-2.0319,-1.5943,7.7837;-1.592,-2.5833,7.5599;-2.5493,-1.7327,8.7516;-.9163,-.5596,7.9254;-1.3579,.4346,8.1367;-.3945,-.4607,6.9556;.0831,-.9091,9.027;.5634,-1.8771,8.7857;-.4719,-1.0711,9.9698;1.1656,.1475,9.2656;1.7738,-.1635,10.1341;.6847,1.1009,9.556;2.0892,.3877,8.0721;1.5463,.8118,7.2097;2.8971,1.0933,8.3314;2.5604,-.5552,7.74;-3.9131,-3.357,6.4763;-4.3366,-3.0673,7.4805;-3.0134,-1.2306,6.684;-2.8356,-.2732,6.1867;-4.4079,1.9368,6.7644;-3.3204,2.0327,6.9333;-4.7889,2.9234,6.4498;-4.5573,1.2424,5.9201;-5.125,1.456,8.0235;-5.0591,2.2421,8.7964;-6.2032,1.3376,7.8068;-4.5946,.1574,8.6323;-5.1357,-.0475,9.5731;-3.534,.2586,8.9191;-4.8081,-1.0906,7.7883;-4.8257,-2.2198,8.3726;-5.5007,-.9357,6.9285;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260718020837</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000137575955 0.000036750203 0.030993572419 0.008414197674</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003270920409 0.002180613606</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285059 0.000047589 0.000067169 0.000120199 0.000245434 0.000335920 0.000602019 0.000981395 0.001047513 0.001183027 0.001523418 0.001890399 0.002084970 0.003479957 0.003640284 0.004125045 0.004936667 0.005854878 0.006138618 0.006705392 0.008566437 0.011747391 0.013645147 0.014242868 0.015429898 0.017660629 0.021680039 0.024653294 0.028134584 0.030147071 0.032650264 0.032923831 0.033319768 0.036443394 0.039161281 0.041121165 0.042408051 0.042872837 0.045603136 0.046976625 0.047433313 0.051957966 0.052790712 0.053057668 0.053681652 0.056451258 0.056961304 0.057915991 0.059274580 0.064550501 0.066954633 0.070042764 0.070748380 0.073516311 0.075223666 0.076872797 0.077862143 0.080509073 0.081185768 0.083250133 0.089384073 0.095902567 0.099358992 0.101572338 0.104771853 0.107527117 0.111267558 0.112370656 0.113970806 0.115221753 0.127205559 0.128715151 0.131499866 0.135915345 0.139549523 0.142084763 0.144167625 0.150949997 0.162386609 0.166702635 0.169742272 0.172696961 0.178084331 0.184447729 0.198726536 0.206475689 0.207560875 0.216999466 0.225533092 0.236933523 0.252495714 0.271456783 0.295875535 0.308694616 0.359746970 0.383741529 0.401950347 0.440423861 0.471116305 0.523715308 0.531649392 0.600452817 0.607440430 0.620626242 0.627096702 0.707927995 0.758172763 0.760839123 0.764054953 0.767881004 0.773143165 0.777390703 0.788276927 0.795660338 0.796294524 0.798667512 0.800168769 0.812930425 0.839974638 0.843160034 0.844093076 0.847543569 0.851036533 0.862934252 0.878665582 0.894238412 0.903362471 0.906592698 0.916607853 0.923612965 0.924209688 0.934822580 1.048532190 1.153675235 1.317980568</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="-5.46026599" y3="-0.69836616" z3="2.01054758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.0443654" y3="-1.54598767" z3="2.40949371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.69140875" y3="-0.61901209" z3="0.93469234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.82590636" y3="0.22234975" z3="2.50075831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96018368" y3="-0.88110178" z3="2.23629026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.41562991" y3="-0.06893289" z3="1.72235266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62663935" y3="-1.82226846" z3="1.76012744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54012771" y3="-0.88647398" z3="3.70877206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.83527282" y3="0.07536534" z3="4.16693448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43785886" y3="-0.93224429" z3="3.76998457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12964561" y3="-2.04491103" z3="4.50962702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.95455646" y3="-3.00401972" z3="3.98879435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23117804" y3="-1.95763574" z3="4.58512963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61575469" y3="-2.2324643" z3="5.91286475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03010688" y3="-1.59773312" z3="7.77852998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58746452" y3="-2.58503943" z3="7.55266059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54903968" y3="-1.74018699" z3="8.7450374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91705813" y3="-0.56105581" z3="7.92531834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36102839" y3="0.43171142" z3="8.13779112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39305872" y3="-0.45892732" z3="6.95712527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08026872" y3="-0.91074596" z3="9.02880957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56452865" y3="-1.87641708" z3="8.78591332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.47692114" y3="-1.07744397" z3="9.96948301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1584387" y3="0.14885557" z3="9.27370539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76541084" y3="-0.16284438" z3="10.14276232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.673331" y3="1.0995505" z3="9.56608951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08416711" y3="0.39648206" z3="8.08347941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54198591" y3="0.82147467" z3="7.2210909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8888553" y3="1.10420094" z3="8.34729405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55970755" y3="-0.54354414" z3="7.74944183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91313483" y3="-3.35853052" z3="6.47351334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33819759" y3="-3.06656735" z3="7.47668535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01058332" y3="-1.23320763" z3="6.67820559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83133926" y3="-0.27662652" z3="6.18001803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.38387739" y3="1.94335558" z3="6.76967479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.29683852" y3="2.0327301" z3="6.94471189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.7579039" y3="2.93350587" z3="6.45786436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.53235609" y3="1.25394031" z3="5.92122547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.11006682" y3="1.46050218" z3="8.02265424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.04507753" y3="2.24319998" z3="8.79903814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.18757218" y3="1.34787311" z3="7.79954367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.58900725" y3="0.15742056" z3="8.62968935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13467019" y3="-0.04656208" z3="9.56804023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.52908141" y3="0.25190573" z3="8.92085441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80613975" y3="-1.08825084" z3="7.78330382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82748995" y3="-2.21800689" z3="8.36637654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49737078" y3="-0.92997827" z3="6.92305141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4603,-.6984,2.0105;-6.0444,-1.546,2.4095;-5.6914,-.619,.9347;-5.8259,.2223,2.5008;-3.9602,-.8811,2.2363;-3.4156,-.0689,1.7224;-3.6266,-1.8223,1.7601;-3.5401,-.8865,3.7088;-3.8353,.0754,4.1669;-2.4379,-.9322,3.77;-4.1296,-2.0449,4.5096;-3.9546,-3.004,3.9888;-5.2312,-1.9576,4.5851;-3.6158,-2.2325,5.9129;-2.0301,-1.5977,7.7785;-1.5875,-2.585,7.5527;-2.549,-1.7402,8.745;-.9171,-.5611,7.9253;-1.361,.4317,8.1378;-.3931,-.4589,6.9571;.0803,-.9107,9.0288;.5645,-1.8764,8.7859;-.4769,-1.0774,9.9695;1.1584,.1489,9.2737;1.7654,-.1628,10.1428;.6733,1.0996,9.5661;2.0842,.3965,8.0835;1.542,.8215,7.2211;2.8889,1.1042,8.3473;2.5597,-.5435,7.7494;-3.9131,-3.3585,6.4735;-4.3382,-3.0666,7.4767;-3.0106,-1.2332,6.6782;-2.8313,-.2766,6.18;-4.3839,1.9434,6.7697;-3.2968,2.0327,6.9447;-4.7579,2.9335,6.4579;-4.5324,1.2539,5.9212;-5.1101,1.4605,8.0227;-5.0451,2.2432,8.799;-6.1876,1.3479,7.7995;-4.589,.1574,8.6297;-5.1347,-.0466,9.568;-3.5291,.2519,8.9209;-4.8061,-1.0883,7.7833;-4.8275,-2.218,8.3664;-5.4974,-.93,6.9231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260726547297</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000132236601 0.000038638918 0.033861749192 0.008433547062</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003402991268 0.002268660845</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094284885 0.000043388 0.000068116 0.000119574 0.000245470 0.000335904 0.000602014 0.000981664 0.001047488 0.001183148 0.001523368 0.001890389 0.002085444 0.003479934 0.003640273 0.004125397 0.004936662 0.005854836 0.006138473 0.006705460 0.008566369 0.011747397 0.013645127 0.014242839 0.015429875 0.017660585 0.021679894 0.024653385 0.028134572 0.030147034 0.032650244 0.032923827 0.033319725 0.036443418 0.039161270 0.041121023 0.042408004 0.042872789 0.045603066 0.046976582 0.047433180 0.051957684 0.052790451 0.053057619 0.053681610 0.056451167 0.056961052 0.057915657 0.059273734 0.064550436 0.066954551 0.070041893 0.070748050 0.073516084 0.075223635 0.076872610 0.077862120 0.080508969 0.081185250 0.083249915 0.089383993 0.095902566 0.099358968 0.101572303 0.104771670 0.107527154 0.111267532 0.112370494 0.113970749 0.115221509 0.127205547 0.128715201 0.131499421 0.135915285 0.139549151 0.142084165 0.144167681 0.150950030 0.162386626 0.166702513 0.169742113 0.172696855 0.178083904 0.184447590 0.198726537 0.206475159 0.207560638 0.216994693 0.225530357 0.236933278 0.252493391 0.271456122 0.295874671 0.308694000 0.359746914 0.383741347 0.401950352 0.440423815 0.471116254 0.523715242 0.531649325 0.600452533 0.607440403 0.620626202 0.627096339 0.707927946 0.758172683 0.760839044 0.764054740 0.767880977 0.773143163 0.777390685 0.788276880 0.795660241 0.796294225 0.798667498 0.800168759 0.812930393 0.839974627 0.843159687 0.844093049 0.847543094 0.851035883 0.862933658 0.878665547 0.894238166 0.903362466 0.906592379 0.916607412 0.923612788 0.924209503 0.934822178 1.048531938 1.153675159 1.317980555</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="-5.47298983" y3="-0.70977466" z3="2.00940276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.04997431" y3="-1.56269021" z3="2.40722802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.70530389" y3="-0.63053041" z3="0.93379386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.84580179" y3="0.2070765" z3="2.50131598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.97145157" y3="-0.88073986" z3="2.23402643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.43378225" y3="-0.0634589" z3="1.72107801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63066888" y3="-1.81836509" z3="1.75613835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.55036512" y3="-0.88522746" z3="3.70623256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.85242866" y3="0.07351424" z3="4.16626743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44781984" y3="-0.92285547" z3="3.76645125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13081977" y3="-2.04898139" z3="4.50564608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.94873536" y3="-3.00595697" z3="3.98330973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23283404" y3="-1.97023825" z3="4.5814963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61575907" y3="-2.23523319" z3="5.90861551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02830125" y3="-1.60130912" z3="7.77284387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58250696" y3="-2.58668001" z3="7.54449297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54839232" y3="-1.74831943" z3="8.73808146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91828039" y3="-0.56205584" z3="7.92472116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36527075" y3="0.42917187" z3="8.13803772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39194647" y3="-0.45659575" z3="6.9581354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0769517" y3="-0.91153627" z3="9.03019725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56528291" y3="-1.87483737" z3="8.78604182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48252921" y3="-1.08284497" z3="9.96867258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15063727" y3="0.1510749" z3="9.28155772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.75627632" y3="-0.16126874" z3="10.15134809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6612428" y3="1.09905314" z3="9.57565475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07880594" y3="0.40592874" z3="8.0947649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53746742" y3="0.83177472" z3="7.23222998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.88016269" y3="1.11568975" z3="8.36317723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55873537" y3="-0.53126161" z3="7.75900825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91391993" y3="-3.36043849" z3="6.47048718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33987765" y3="-3.06661086" z3="7.4728492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00855534" y3="-1.23613666" z3="6.67255451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82775388" y3="-0.28046314" z3="6.17321291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.35818905" y3="1.94885098" z3="6.77488709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.27151186" y3="2.03034007" z3="6.95662654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.72404215" y3="2.94303363" z3="6.46582929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.50617569" y3="1.26461478" z3="5.922225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.09461012" y3="1.46455493" z3="8.02136355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.0306956" y3="2.24406354" z3="8.80103476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.17131409" y3="1.35805295" z3="7.7911797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.58377856" y3="0.15696302" z3="8.62746684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13504296" y3="-0.0458035" z3="9.56292803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.52467338" y3="0.24436469" z3="8.92406749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80400737" y3="-1.08656065" z3="7.77887407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82844588" y3="-2.21668977" z3="8.36115036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49449121" y3="-0.92532111" z3="6.91864793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.473,-.7098,2.0094;-6.05,-1.5627,2.4072;-5.7053,-.6305,.9338;-5.8458,.2071,2.5013;-3.9715,-.8807,2.234;-3.4338,-.0635,1.7211;-3.6307,-1.8184,1.7561;-3.5504,-.8852,3.7062;-3.8524,.0735,4.1663;-2.4478,-.9229,3.7665;-4.1308,-2.049,4.5056;-3.9487,-3.006,3.9833;-5.2328,-1.9702,4.5815;-3.6158,-2.2352,5.9086;-2.0283,-1.6013,7.7728;-1.5825,-2.5867,7.5445;-2.5484,-1.7483,8.7381;-.9183,-.5621,7.9247;-1.3653,.4292,8.138;-.3919,-.4566,6.9581;.077,-.9115,9.0302;.5653,-1.8748,8.786;-.4825,-1.0828,9.9687;1.1506,.1511,9.2816;1.7563,-.1613,10.1513;.6612,1.0991,9.5757;2.0788,.4059,8.0948;1.5375,.8318,7.2322;2.8802,1.1157,8.3632;2.5587,-.5313,7.759;-3.9139,-3.3604,6.4705;-4.3399,-3.0666,7.4728;-3.0086,-1.2361,6.6726;-2.8278,-.2805,6.1732;-4.3582,1.9489,6.7749;-3.2715,2.0303,6.9566;-4.724,2.943,6.4658;-4.5062,1.2646,5.9222;-5.0946,1.4646,8.0214;-5.0307,2.2441,8.801;-6.1713,1.3581,7.7912;-4.5838,.157,8.6275;-5.135,-.0458,9.5629;-3.5247,.2444,8.9241;-4.804,-1.0866,7.7789;-4.8284,-2.2167,8.3612;-5.4945,-.9253,6.9186;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260733625143</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000193060322 0.000037513387 0.025437933887 0.008406543055</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002330877706 0.001553918471</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094284871 0.000037037 0.000074792 0.000119420 0.000256457 0.000335888 0.000603757 0.000982332 0.001047486 0.001183285 0.001523505 0.001890432 0.002085934 0.003479909 0.003640295 0.004125429 0.004936633 0.005854913 0.006138302 0.006705484 0.008566309 0.011747379 0.013645099 0.014242773 0.015429834 0.017660611 0.021679748 0.024653569 0.028134587 0.030146999 0.032650231 0.032923809 0.033319667 0.036443388 0.039161256 0.041120867 0.042408009 0.042872701 0.045603129 0.046976558 0.047433068 0.051957393 0.052790180 0.053057563 0.053681559 0.056450904 0.056960685 0.057915421 0.059272844 0.064550332 0.066954436 0.070040863 0.070747834 0.073515940 0.075223627 0.076872402 0.077862089 0.080508819 0.081184698 0.083249583 0.089384019 0.095902553 0.099358950 0.101572253 0.104771454 0.107527129 0.111267517 0.112370296 0.113970771 0.115221228 0.127205509 0.128715160 0.131498969 0.135915223 0.139548882 0.142083716 0.144167590 0.150950012 0.162386635 0.166702346 0.169741938 0.172696720 0.178084186 0.184447556 0.198726686 0.206475749 0.207560498 0.216989874 0.225530210 0.236933113 0.252491146 0.271456840 0.295875132 0.308693522 0.359746865 0.383741583 0.401951309 0.440423779 0.471116232 0.523715147 0.531649278 0.600452307 0.607440379 0.620627103 0.627096403 0.707927935 0.758172645 0.760838931 0.764054599 0.767880959 0.773143163 0.777390672 0.788276947 0.795660800 0.796294183 0.798667483 0.800168758 0.812930371 0.839974620 0.843159358 0.844093027 0.847542948 0.851035549 0.862933517 0.878665529 0.894237867 0.903362685 0.906592147 0.916610168 0.923612619 0.924209700 0.934821754 1.048531947 1.153675158 1.317980565</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="-5.48658355" y3="-0.72491982" z3="2.00790385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.05315393" y3="-1.58639782" z3="2.40303104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.71941735" y3="-0.6455162" z3="0.9324245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.87123972" y3="0.18604108" z3="2.50227416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98269021" y3="-0.87776168" z3="2.23264132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.45487724" y3="-0.05230289" z3="1.72198979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62999502" y3="-1.8101197" z3="1.75242853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56188311" y3="-0.88090235" z3="3.70495478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.87496878" y3="0.07350032" z3="4.1672948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45870443" y3="-0.9062643" z3="3.76512759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12985209" y3="-2.05292877" z3="4.50154789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.93644222" y3="-3.00701378" z3="3.97726197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23302822" y3="-1.9871504" z3="4.57656883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6144745" y3="-2.23707907" z3="5.90466272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02641384" y3="-1.60426982" z3="7.76832565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57896788" y3="-2.58852274" z3="7.53865544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54812455" y3="-1.75404572" z3="8.73222386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91789743" y3="-0.56420332" z3="7.92478408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36629556" y3="0.42610128" z3="8.13896957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38937551" y3="-0.45626157" z3="6.95969222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07494422" y3="-0.91476836" z3="9.03208107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56660726" y3="-1.87591257" z3="8.78619702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.48690333" y3="-1.09073852" z3="9.96829242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14484277" y3="0.1499984" z3="9.29033983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.74935733" y3="-0.16410912" z3="10.1602664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65187668" y3="1.09524935" z3="9.58720458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07492116" y3="0.41267457" z3="8.10676152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5342279" y3="0.84054189" z3="7.24483098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.87349387" y3="1.12373098" z3="8.3799869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55841454" y3="-0.52162696" z3="7.76813482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91405915" y3="-3.36110494" z3="6.46827476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34147806" y3="-3.06465998" z3="7.46954297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00538376" y3="-1.23804873" z3="6.66716666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82259345" y3="-0.28326354" z3="6.16686007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.33874692" y3="1.95554059" z3="6.77767771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.25268842" y3="2.0320119" z3="6.96316174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.69963902" y3="2.95212843" z3="6.47145413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.48639143" y3="1.27534368" z3="5.92190094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.08120133" y3="1.46976223" z3="8.01963036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.01754819" y3="2.24663537" z3="8.80193935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.15722683" y3="1.36772394" z3="7.78534554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.57714177" y3="0.15886261" z3="8.62373465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.130768" y3="-0.04287438" z3="9.55781113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51849501" y3="0.24103509" z3="8.92237956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80123933" y3="-1.08288884" z3="7.77351968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8297747" y3="-2.21326248" z3="8.35520711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4905059" y3="-0.91862607" z3="6.91288733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4866,-.7249,2.0079;-6.0532,-1.5864,2.403;-5.7194,-.6455,.9324;-5.8712,.186,2.5023;-3.9827,-.8778,2.2326;-3.4549,-.0523,1.722;-3.63,-1.8101,1.7524;-3.5619,-.8809,3.705;-3.875,.0735,4.1673;-2.4587,-.9063,3.7651;-4.1299,-2.0529,4.5015;-3.9364,-3.007,3.9773;-5.233,-1.9872,4.5766;-3.6145,-2.2371,5.9047;-2.0264,-1.6043,7.7683;-1.579,-2.5885,7.5387;-2.5481,-1.754,8.7322;-.9179,-.5642,7.9248;-1.3663,.4261,8.139;-.3894,-.4563,6.9597;.0749,-.9148,9.0321;.5666,-1.8759,8.7862;-.4869,-1.0907,9.9683;1.1448,.15,9.2903;1.7494,-.1641,10.1603;.6519,1.0952,9.5872;2.0749,.4127,8.1068;1.5342,.8405,7.2448;2.8735,1.1237,8.38;2.5584,-.5216,7.7681;-3.9141,-3.3611,6.4683;-4.3415,-3.0647,7.4695;-3.0054,-1.238,6.6672;-2.8226,-.2833,6.1669;-4.3387,1.9555,6.7777;-3.2527,2.032,6.9632;-4.6996,2.9521,6.4715;-4.4864,1.2753,5.9219;-5.0812,1.4698,8.0196;-5.0175,2.2466,8.8019;-6.1572,1.3677,7.7853;-4.5771,.1589,8.6237;-5.1308,-.0429,9.5578;-3.5185,.241,8.9224;-4.8012,-1.0829,7.7735;-4.8298,-2.2133,8.3552;-5.4905,-.9186,6.9129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260737881615</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000572783576 0.000113664791 0.039697055419 0.008424481141</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094284910 -0.000070146 0.000105559 0.000132591 0.000308883 0.000340833 0.000623390 0.000988662 0.001047594 0.001184508 0.001525031 0.001893483 0.002087682 0.003479860 0.003640557 0.004125754 0.004936640 0.005854963 0.006138240 0.006705418 0.008566278 0.011747610 0.013645102 0.014242726 0.015429799 0.017660575 0.021679722 0.024653834 0.028134570 0.030146949 0.032650212 0.032923802 0.033319617 0.036443383 0.039161280 0.041120607 0.042408031 0.042872665 0.045603368 0.046976504 0.047433329 0.051957429 0.052789882 0.053057510 0.053681503 0.056451041 0.056960216 0.057915070 0.059274046 0.064550257 0.066954524 0.070042831 0.070748988 0.073516018 0.075223760 0.076872116 0.077862054 0.080508629 0.081183954 0.083249481 0.089384044 0.095902538 0.099358925 0.101572288 0.104771203 0.107527174 0.111268492 0.112370312 0.113970671 0.115220979 0.127205657 0.128715284 0.131498883 0.135915150 0.139549037 0.142084828 0.144167722 0.150950393 0.162386714 0.166702268 0.169742369 0.172696570 0.178085377 0.184448598 0.198727102 0.206477017 0.207565297 0.217008141 0.225527654 0.236936445 0.252501129 0.271456821 0.295874443 0.308701273 0.359747235 0.383741792 0.401952188 0.440423724 0.471116710 0.523715084 0.531649605 0.600451966 0.607440346 0.620627152 0.627098738 0.707928800 0.758172574 0.760838988 0.764055338 0.767881009 0.773143168 0.777390670 0.788276909 0.795662906 0.796296709 0.798667489 0.800168755 0.812930393 0.839974745 0.843159065 0.844093431 0.847549835 0.851043181 0.862940642 0.878665564 0.894237661 0.903362712 0.906592761 0.916612864 0.923613803 0.924209633 0.934821440 1.048533535 1.153675102 1.317980642</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="-5.49733291" y3="-0.72772483" z3="2.01023755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06265454" y3="-1.5880234" z3="2.40730386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.73377168" y3="-0.64824712" z3="0.935505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.87927167" y3="0.18265189" z3="2.50575165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.99400174" y3="-0.88138392" z3="2.22990731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46795428" y3="-0.05698504" z3="1.7173976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64406515" y3="-1.81308864" z3="1.74850127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56789628" y3="-0.88518665" z3="3.70074679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.87856912" y3="0.06831783" z3="4.16468143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46536608" y3="-0.91110642" z3="3.75685951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13306759" y3="-2.05640348" z3="4.49886954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.94112024" y3="-3.00962751" z3="3.97413768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23510629" y3="-1.99055636" z3="4.57646493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61478103" y3="-2.24052876" z3="5.90095336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02457543" y3="-1.60798935" z3="7.76290701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57302866" y3="-2.58985324" z3="7.53029459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54720731" y3="-1.76313361" z3="8.72560701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92004344" y3="-0.56421437" z3="7.92453975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37238125" y3="0.42395338" z3="8.14085088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39000106" y3="-0.45150309" z3="6.96074477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07199137" y3="-0.91447966" z3="9.03262362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56865415" y3="-1.87246277" z3="8.78410207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49114663" y3="-1.09664199" z3="9.96690195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13637195" y3="0.15428956" z3="9.29749676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.74070229" y3="-0.16067017" z3="10.16722407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63829091" y3="1.09594566" z3="9.59752211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06752331" y3="0.4265289" z3="8.11687648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52641531" y3="0.85552573" z3="7.25578773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.86214908" y3="1.14028567" z3="8.3947658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55622929" y3="-0.50400546" z3="7.77510165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91388065" y3="-3.36421814" z3="6.46526066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34173475" y3="-3.06670101" z3="7.46611476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00380262" y3="-1.24169446" z3="6.66214372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82039918" y3="-0.28756953" z3="6.16100362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.31040957" y3="1.95806644" z3="6.78174858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.22425918" y3="2.02339026" z3="6.97550312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.65994196" y3="2.96033359" z3="6.47847781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.45893463" y3="1.28415256" z3="5.92090011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.06601522" y3="1.47166975" z3="8.01635949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00402061" y3="2.24560339" z3="8.80177015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.14124541" y3="1.37680239" z3="7.77292562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5746905" y3="0.15597437" z3="8.62180603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13709793" y3="-0.04387417" z3="9.55164489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51731779" y3="0.23022641" z3="8.92931446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80004195" y3="-1.08398211" z3="7.7697766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82998971" y3="-2.21461376" z3="8.35084871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48868761" y3="-0.91791144" z3="6.90908977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4973,-.7277,2.0102;-6.0627,-1.588,2.4073;-5.7338,-.6482,.9355;-5.8793,.1827,2.5058;-3.994,-.8814,2.2299;-3.468,-.057,1.7174;-3.6441,-1.8131,1.7485;-3.5679,-.8852,3.7007;-3.8786,.0683,4.1647;-2.4654,-.9111,3.7569;-4.1331,-2.0564,4.4989;-3.9411,-3.0096,3.9741;-5.2351,-1.9906,4.5765;-3.6148,-2.2405,5.901;-2.0246,-1.608,7.7629;-1.573,-2.5899,7.5303;-2.5472,-1.7631,8.7256;-.92,-.5642,7.9245;-1.3724,.424,8.1409;-.39,-.4515,6.9607;.072,-.9145,9.0326;.5687,-1.8725,8.7841;-.4911,-1.0966,9.9669;1.1364,.1543,9.2975;1.7407,-.1607,10.1672;.6383,1.0959,9.5975;2.0675,.4265,8.1169;1.5264,.8555,7.2558;2.8621,1.1403,8.3948;2.5562,-.504,7.7751;-3.9139,-3.3642,6.4653;-4.3417,-3.0667,7.4661;-3.0038,-1.2417,6.6621;-2.8204,-.2876,6.161;-4.3104,1.9581,6.7817;-3.2243,2.0234,6.9755;-4.6599,2.9603,6.4785;-4.4589,1.2842,5.9209;-5.066,1.4717,8.0164;-5.004,2.2456,8.8018;-6.1412,1.3768,7.7729;-4.5747,.156,8.6218;-5.1371,-.0439,9.5516;-3.5173,.2302,8.9293;-4.8,-1.084,7.7698;-4.83,-2.2146,8.3508;-5.4887,-.9179,6.9091;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260738394262</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001080240044 0.000230278804 0.025784015454 0.008432616168</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285235 -0.000188717 0.000108403 0.000148148 0.000334076 0.000391613 0.000737626 0.001015878 0.001051145 0.001188600 0.001531261 0.001910137 0.002091962 0.003479909 0.003647558 0.004126026 0.004936928 0.005855870 0.006139198 0.006705767 0.008566173 0.011749316 0.013645314 0.014242642 0.015429812 0.017660656 0.021680393 0.024654422 0.028134565 0.030146915 0.032650192 0.032923789 0.033319569 0.036443688 0.039161516 0.041121556 0.042408263 0.042872952 0.045605570 0.046976506 0.047435642 0.051959338 0.052789582 0.053057479 0.053681387 0.056452617 0.056960101 0.057915189 0.059292824 0.064550265 0.066955804 0.070062021 0.070761665 0.073518885 0.075224540 0.076872464 0.077862000 0.080508485 0.081184043 0.083248939 0.089385318 0.095902586 0.099358924 0.101572251 0.104770906 0.107527130 0.111276016 0.112370995 0.113971200 0.115220976 0.127206075 0.128715810 0.131503569 0.135915426 0.139551720 0.142095596 0.144167517 0.150951451 0.162386760 0.166702133 0.169747841 0.172696562 0.178098293 0.184460989 0.198733486 0.206493703 0.207594593 0.217176695 0.225541861 0.236966238 0.252584511 0.271464158 0.295881249 0.308745931 0.359751273 0.383748630 0.401966002 0.440423705 0.471118802 0.523715554 0.531652139 0.600452017 0.607440327 0.620631847 0.627120802 0.707933226 0.758173216 0.760838941 0.764060684 0.767880976 0.773143184 0.777390747 0.788277833 0.795687970 0.796310541 0.798667538 0.800168738 0.812930531 0.839976030 0.843159792 0.844097025 0.847591278 0.851085006 0.862983582 0.878665567 0.894237393 0.903363898 0.906592993 0.916664697 0.923627581 0.924210157 0.934822136 1.048538942 1.153675428 1.317981046</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="-5.51114551" y3="-0.74013916" z3="2.01116142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06611086" y3="-1.61051082" z3="2.40391688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.74862016" y3="-0.65795849" z3="0.93693077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.90505569" y3="0.16385084" z3="2.51161345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00447679" y3="-0.87628816" z3="2.2297912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4881975" y3="-0.04218875" z3="1.7208973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64229371" y3="-1.80248905" z3="1.74412678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.57849932" y3="-0.88079409" z3="3.7006258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.90152463" y3="0.06812122" z3="4.16810572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47460238" y3="-0.89331838" z3="3.7566253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13046876" y3="-2.06250405" z3="4.49442266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.92412545" y3="-3.01296038" z3="3.9675102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23478852" y3="-2.01235582" z3="4.56975465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61354968" y3="-2.24401812" z3="5.89731846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0230211" y3="-1.61202662" z3="7.75906074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57016681" y3="-2.59304596" z3="7.52623548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54740215" y3="-1.76870232" z3="8.72037756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91985115" y3="-0.56771263" z3="7.92426384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37346088" y3="0.41987713" z3="8.13958127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38731771" y3="-0.45412173" z3="6.96208498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06931859" y3="-0.9174354" z3="9.03515281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5695688" y3="-1.8734057" z3="8.78657681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49647883" y3="-1.10296552" z3="9.96707624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12947632" y3="0.15386854" z3="9.30584582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73291587" y3="-0.16180835" z3="10.17597466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62750763" y3="1.09279157" z3="9.60765716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06210301" y3="0.43307237" z3="8.12817437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52134145" y3="0.86342605" z3="7.26749679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8539057" y3="1.14820994" z3="8.41014789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55430979" y3="-0.49467182" z3="7.78419034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91574343" y3="-3.36592234" z3="6.46389846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34500826" y3="-3.06499616" z3="7.46340222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00055621" y3="-1.24513072" z3="6.65685933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81411484" y3="-0.29246754" z3="6.15394411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.29217948" y3="1.96308248" z3="6.78247652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.20737439" y3="2.02573576" z3="6.977976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.63901415" y3="2.96565945" z3="6.48094922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.4395547" y3="1.29154771" z3="5.92021245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.05154174" y3="1.47700493" z3="8.01371742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98901993" y3="2.24920713" z3="8.80066182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.12585445" y3="1.3861024" z3="7.76813114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56602845" y3="0.15890135" z3="8.6170032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12890951" y3="-0.03890515" z3="9.54623594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50926094" y3="0.22851619" z3="8.92435106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7966127" y3="-1.07980127" z3="7.76422706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83178621" y3="-2.21036276" z3="8.34533625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4842142" y3="-0.91063051" z3="6.90327228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5111,-.7401,2.0112;-6.0661,-1.6105,2.4039;-5.7486,-.658,.9369;-5.9051,.1639,2.5116;-4.0045,-.8763,2.2298;-3.4882,-.0422,1.7209;-3.6423,-1.8025,1.7441;-3.5785,-.8808,3.7006;-3.9015,.0681,4.1681;-2.4746,-.8933,3.7566;-4.1305,-2.0625,4.4944;-3.9241,-3.013,3.9675;-5.2348,-2.0124,4.5698;-3.6135,-2.244,5.8973;-2.023,-1.612,7.7591;-1.5702,-2.593,7.5262;-2.5474,-1.7687,8.7204;-.9199,-.5677,7.9243;-1.3735,.4199,8.1396;-.3873,-.4541,6.9621;.0693,-.9174,9.0352;.5696,-1.8734,8.7866;-.4965,-1.103,9.9671;1.1295,.1539,9.3058;1.7329,-.1618,10.176;.6275,1.0928,9.6077;2.0621,.4331,8.1282;1.5213,.8634,7.2675;2.8539,1.1482,8.4101;2.5543,-.4947,7.7842;-3.9157,-3.3659,6.4639;-4.345,-3.065,7.4634;-3.0006,-1.2451,6.6569;-2.8141,-.2925,6.1539;-4.2922,1.9631,6.7825;-3.2074,2.0257,6.978;-4.639,2.9657,6.4809;-4.4396,1.2915,5.9202;-5.0515,1.477,8.0137;-4.989,2.2492,8.8007;-6.1259,1.3861,7.7681;-4.566,.1589,8.617;-5.1289,-.0389,9.5462;-3.5093,.2285,8.9244;-4.7966,-1.0798,7.7642;-4.8318,-2.2104,8.3453;-5.4842,-.9106,6.9033;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260740453313</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001138821149 0.000235166058 0.038525069637 0.008425606754</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285460 -0.000165166 0.000108431 0.000149652 0.000335319 0.000394844 0.000810179 0.001032138 0.001078112 0.001191649 0.001544213 0.001944881 0.002096842 0.003480460 0.003675648 0.004126418 0.004938228 0.005857462 0.006141658 0.006706684 0.008566128 0.011751496 0.013645816 0.014242665 0.015430511 0.017660542 0.021681241 0.024655188 0.028134531 0.030146851 0.032650233 0.032924074 0.033319607 0.036444816 0.039161837 0.041124598 0.042408837 0.042872689 0.045608992 0.046976420 0.047438994 0.051960726 0.052789242 0.053057397 0.053681530 0.056453748 0.056959760 0.057916956 0.059312326 0.064550286 0.066959902 0.070090768 0.070787597 0.073525505 0.075225495 0.076872179 0.077861958 0.080508418 0.081183564 0.083249770 0.089386319 0.095902567 0.099359042 0.101572283 0.104770589 0.107527348 0.111287234 0.112372008 0.113971955 0.115220716 0.127207776 0.128717570 0.131512755 0.135915543 0.139553307 0.142116546 0.144167529 0.150952788 0.162386840 0.166703212 0.169754069 0.172697037 0.178111555 0.184481779 0.198738551 0.206511839 0.207637986 0.217437383 0.225549154 0.237005575 0.252709524 0.271468284 0.295888836 0.308830495 0.359753524 0.383758885 0.401987275 0.440424184 0.471122849 0.523720131 0.531657002 0.600452478 0.607440260 0.620633943 0.627159147 0.707948150 0.758173784 0.760839535 0.764064421 0.767880958 0.773143339 0.777390748 0.788278908 0.795731081 0.796342978 0.798667584 0.800168734 0.812931432 0.839977681 0.843160382 0.844101594 0.847668906 0.851167666 0.863042278 0.878665553 0.894237342 0.903365733 0.906595326 0.916706037 0.923640128 0.924212522 0.934825505 1.048557535 1.153676497 1.317982669</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52352047" y3="-0.75105021" z3="2.01048407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.07278879" y3="-1.62373718" z3="2.40400403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.76304071" y3="-0.67089412" z3="0.93649718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.92147015" y3="0.15025552" z3="2.51084683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01661137" y3="-0.87826846" z3="2.22738547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.5060826" y3="-0.04199598" z3="1.7177664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65058294" y3="-1.80187519" z3="1.74144737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58774732" y3="-0.88072395" z3="3.69746725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.91323882" y3="0.0659629" z3="4.16594824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48456924" y3="-0.88899017" z3="3.751435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13317096" y3="-2.06386909" z3="4.49170216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.92581345" y3="-3.01211607" z3="3.96342886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23609805" y3="-2.01653213" z3="4.56957538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61280189" y3="-2.24545135" z3="5.89334492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02076051" y3="-1.61449598" z3="7.75388074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56536183" y3="-2.5939503" z3="7.51890885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.546337" y3="-1.77516129" z3="8.71403397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91989398" y3="-0.56832758" z3="7.92395834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37569598" y3="0.41784261" z3="8.14135721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38565022" y3="-0.45089596" z3="6.96307894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06780403" y3="-0.91939452" z3="9.03568562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57243131" y3="-1.87232147" z3="8.78398374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49964149" y3="-1.1114852" z3="9.96538468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12295802" y3="0.15502134" z3="9.31412394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72583197" y3="-0.16259709" z3="10.1839187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61637685" y3="1.0902783" z3="9.61977433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05696631" y3="0.44444196" z3="8.13986025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51607967" y3="0.87651129" z3="7.2801426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84477619" y3="1.16201634" z3="8.42719318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55436908" y3="-0.47930076" z3="7.79229955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91394651" y3="-3.36713368" z3="6.4604439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34428735" y3="-3.06502688" z3="7.45936377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99792635" y3="-1.24693946" z3="6.65170376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8111029" y3="-0.29466579" z3="6.148519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.26624563" y3="1.96850357" z3="6.78719984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.18103276" y3="2.01841638" z3="6.99107162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.60048908" y3="2.97827655" z3="6.49074561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.41575433" y3="1.30492556" z3="5.91841799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.03822294" y3="1.47999677" z3="8.01077782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97788016" y3="2.24857977" z3="8.80166745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.11162756" y3="1.39559857" z3="7.75606649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56395363" y3="0.15737672" z3="8.6142778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13476841" y3="-0.03947682" z3="9.53959606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5083589" y3="0.21972797" z3="8.92992241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79514824" y3="-1.07929724" z3="7.75926033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83199422" y3="-2.21013642" z3="8.33965167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48146072" y3="-0.9082845" z3="6.89774854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5235,-.7511,2.0105;-6.0728,-1.6237,2.404;-5.763,-.6709,.9365;-5.9215,.1503,2.5108;-4.0166,-.8783,2.2274;-3.5061,-.042,1.7178;-3.6506,-1.8019,1.7414;-3.5877,-.8807,3.6975;-3.9132,.066,4.1659;-2.4846,-.889,3.7514;-4.1332,-2.0639,4.4917;-3.9258,-3.0121,3.9634;-5.2361,-2.0165,4.5696;-3.6128,-2.2455,5.8933;-2.0208,-1.6145,7.7539;-1.5654,-2.594,7.5189;-2.5463,-1.7752,8.714;-.9199,-.5683,7.924;-1.3757,.4178,8.1414;-.3857,-.4509,6.9631;.0678,-.9194,9.0357;.5724,-1.8723,8.784;-.4996,-1.1115,9.9654;1.123,.155,9.3141;1.7258,-.1626,10.1839;.6164,1.0903,9.6198;2.057,.4444,8.1399;1.5161,.8765,7.2801;2.8448,1.162,8.4272;2.5544,-.4793,7.7923;-3.9139,-3.3671,6.4604;-4.3443,-3.065,7.4594;-2.9979,-1.2469,6.6517;-2.8111,-.2947,6.1485;-4.2662,1.9685,6.7872;-3.181,2.0184,6.9911;-4.6005,2.9783,6.4907;-4.4158,1.3049,5.9184;-5.0382,1.48,8.0108;-4.9779,2.2486,8.8017;-6.1116,1.3956,7.7561;-4.564,.1574,8.6143;-5.1348,-.0395,9.5396;-3.5084,.2197,8.9299;-4.7951,-1.0793,7.7593;-4.832,-2.2101,8.3397;-5.4815,-.9083,6.8977;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260742065206</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000700224879 0.000186893891 0.031086230479 0.008404035221</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285583 -0.000166696 0.000112274 0.000149873 0.000335187 0.000394898 0.000814325 0.001035043 0.001099094 0.001192060 0.001547732 0.001990777 0.002101334 0.003485643 0.003772394 0.004129941 0.004946444 0.005861759 0.006142430 0.006707527 0.008566036 0.011751652 0.013646061 0.014243939 0.015433129 0.017660492 0.021681183 0.024655609 0.028134647 0.030146846 0.032650239 0.032924821 0.033319822 0.036446443 0.039161846 0.041129082 0.042408728 0.042872816 0.045615897 0.046976326 0.047440401 0.051960339 0.052788958 0.053057313 0.053682206 0.056453700 0.056958761 0.057928093 0.059327523 0.064550826 0.066965228 0.070098418 0.070799083 0.073541601 0.075225880 0.076872054 0.077861871 0.080508381 0.081183038 0.083254992 0.089387663 0.095902530 0.099360183 0.101572189 0.104770218 0.107527298 0.111290598 0.112371896 0.113974070 0.115220290 0.127209076 0.128718957 0.131517290 0.135915732 0.139553545 0.142121854 0.144167203 0.150952801 0.162386979 0.166707368 0.169754634 0.172697208 0.178125321 0.184503099 0.198745955 0.206549730 0.207639314 0.217541743 0.225594528 0.237013866 0.252750387 0.271479873 0.295928086 0.308862100 0.359753822 0.383784329 0.402052092 0.440424120 0.471124471 0.523739701 0.531657731 0.600452572 0.607440591 0.620639791 0.627203972 0.707960164 0.758174504 0.760839294 0.764065213 0.767881098 0.773143351 0.777390925 0.788288428 0.795803219 0.796354517 0.798667579 0.800168935 0.812932126 0.839977958 0.843163331 0.844103270 0.847696793 0.851200209 0.863046023 0.878665608 0.894236835 0.903365781 0.906595145 0.916749969 0.923644931 0.924212440 0.934828646 1.048574516 1.153676647 1.317985021</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.53784834" y3="-0.75888877" z3="2.01130321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.08091493" y3="-1.63578355" z3="2.40440129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77951174" y3="-0.67807121" z3="0.93786313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.9406468" y3="0.13901546" z3="2.51413667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02988235" y3="-0.87725721" z3="2.22528419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52555475" y3="-0.03664373" z3="1.71631804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65849626" y3="-1.79758525" z3="1.73680475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59896294" y3="-0.87970869" z3="3.69477565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93255727" y3="0.06336381" z3="4.16595223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49512319" y3="-0.87817422" z3="3.74671508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13303079" y3="-2.06988739" z3="4.48729387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.91461557" y3="-3.01608334" z3="3.95779162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23756364" y3="-2.03541416" z3="4.56442265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61221176" y3="-2.24854366" z3="5.88916412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0182798" y3="-1.61798069" z3="7.74782844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55993539" y3="-2.59554702" z3="7.51045615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54520685" y3="-1.78303058" z3="8.70655535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92024022" y3="-0.56967468" z3="7.92346955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37872563" y3="0.41503754" z3="8.14183136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38330161" y3="-0.44879838" z3="6.96447682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06470123" y3="-0.92137231" z3="9.03755278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57352815" y3="-1.87159311" z3="8.78418695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50554931" y3="-1.11883935" z3="9.96438329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11504515" y3="0.15555952" z3="9.32412612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71638034" y3="-0.16371197" z3="10.19442279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60402384" y3="1.0875261" z3="9.63235258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05150967" y3="0.45359082" z3="8.15407992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51156528" y3="0.88754812" z3="7.29468458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83587579" y3="1.17261814" z3="8.44700085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5532185" y3="-0.46674401" z3="7.80391056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91482495" y3="-3.36885512" z3="6.45864721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34568242" y3="-3.0640507" z3="7.45672196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99508457" y3="-1.24973688" z3="6.64548608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80650987" y3="-0.29851515" z3="6.14073054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.24374434" y3="1.9717972" z3="6.78880254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.16146869" y3="2.02546745" z3="6.99732753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.57983022" y3="2.97771803" z3="6.48973228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.3846681" y3="1.30728316" z3="5.92068102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.02199514" y3="1.48429558" z3="8.00773934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.96298741" y3="2.25153501" z3="8.79969463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.09405718" y3="1.40370625" z3="7.74864909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55521926" y3="0.15917068" z3="8.61064272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12854108" y3="-0.0350849" z3="9.53443287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50055251" y3="0.21608553" z3="8.92803712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79111992" y3="-1.07635237" z3="7.75503474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83135688" y3="-2.20721843" z3="8.33529764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4775303" y3="-0.90283429" z3="6.89414992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5378,-.7589,2.0113;-6.0809,-1.6358,2.4044;-5.7795,-.6781,.9379;-5.9406,.139,2.5141;-4.0299,-.8773,2.2253;-3.5256,-.0366,1.7163;-3.6585,-1.7976,1.7368;-3.599,-.8797,3.6948;-3.9326,.0634,4.166;-2.4951,-.8782,3.7467;-4.133,-2.0699,4.4873;-3.9146,-3.0161,3.9578;-5.2376,-2.0354,4.5644;-3.6122,-2.2485,5.8892;-2.0183,-1.618,7.7478;-1.5599,-2.5955,7.5105;-2.5452,-1.783,8.7066;-.9202,-.5697,7.9235;-1.3787,.415,8.1418;-.3833,-.4488,6.9645;.0647,-.9214,9.0376;.5735,-1.8716,8.7842;-.5055,-1.1188,9.9644;1.115,.1556,9.3241;1.7164,-.1637,10.1944;.604,1.0875,9.6324;2.0515,.4536,8.1541;1.5116,.8875,7.2947;2.8359,1.1726,8.447;2.5532,-.4667,7.8039;-3.9148,-3.3689,6.4586;-4.3457,-3.0641,7.4567;-2.9951,-1.2497,6.6455;-2.8065,-.2985,6.1407;-4.2437,1.9718,6.7888;-3.1615,2.0255,6.9973;-4.5798,2.9777,6.4897;-4.3847,1.3073,5.9207;-5.022,1.4843,8.0077;-4.963,2.2515,8.7997;-6.0941,1.4037,7.7486;-4.5552,.1592,8.6106;-5.1285,-.0351,9.5344;-3.5006,.2161,8.928;-4.7911,-1.0764,7.755;-4.8314,-2.2072,8.3353;-5.4775,-.9028,6.8941;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260739105853</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001182854379 0.000255275052 0.043180391698 0.008412144465</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285509 -0.000409645 0.000118598 0.000174907 0.000356624 0.000397598 0.000835191 0.001036809 0.001105485 0.001191908 0.001547137 0.002021272 0.002118562 0.003497505 0.003987649 0.004220190 0.004996804 0.005872657 0.006143168 0.006707397 0.008566880 0.011751822 0.013645964 0.014247233 0.015440950 0.017660729 0.021680696 0.024656164 0.028135309 0.030146965 0.032650420 0.032927254 0.033320385 0.036448571 0.039161814 0.041133450 0.042409145 0.042873993 0.045632087 0.046976239 0.047441114 0.051959908 0.052788488 0.053057262 0.053683370 0.056455332 0.056959545 0.057940233 0.059333289 0.064551609 0.066970345 0.070100126 0.070803197 0.073576462 0.075226149 0.076875566 0.077863568 0.080508181 0.081183009 0.083264862 0.089390210 0.095902474 0.099360648 0.101572670 0.104770019 0.107527179 0.111290982 0.112371786 0.113976757 0.115219984 0.127209488 0.128718799 0.131519719 0.135915830 0.139554638 0.142124299 0.144166927 0.150952823 0.162386984 0.166736558 0.169754879 0.172696890 0.178137481 0.184531409 0.198748547 0.206608869 0.207643187 0.217603308 0.225634484 0.237014891 0.252760335 0.271497768 0.295983551 0.308882630 0.359765944 0.383841827 0.402195260 0.440424333 0.471124592 0.523820540 0.531659642 0.600452705 0.607440544 0.620647114 0.627267299 0.707968387 0.758174359 0.760848026 0.764065411 0.767881101 0.773143399 0.777392143 0.788332294 0.795951835 0.796359319 0.798667736 0.800170655 0.812933732 0.839977978 0.843204723 0.844103330 0.847703982 0.851220451 0.863046131 0.878665679 0.894240356 0.903368759 0.906595828 0.916759730 0.923646983 0.924215499 0.934834168 1.048586207 1.153677153 1.317985599</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.5488915" y3="-0.77166442" z3="2.01430016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.08096464" y3="-1.65886834" z3="2.40163995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.79178593" y3="-0.68672318" z3="0.94149035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.96366317" y3="0.11830863" z3="2.52342691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03835447" y3="-0.87219816" z3="2.22665267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.5443544" y3="-0.0221621" z3="1.7216949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65553869" y3="-1.78600286" z3="1.73320149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6063971" y3="-0.87683444" z3="3.69579638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.94717241" y3="0.06161353" z3="4.17106955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50276303" y3="-0.86684303" z3="3.74684469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13099114" y3="-2.07345938" z3="4.48435889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90537148" y3="-3.01610909" z3="3.95226895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.2350354" y3="-2.04715382" z3="4.56097467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61035293" y3="-2.25170953" z3="5.88628783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01783677" y3="-1.62003143" z3="7.7459126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55838447" y3="-2.59719149" z3="7.50986181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54619227" y3="-1.78490113" z3="8.70360942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92097429" y3="-0.57112169" z3="7.9230533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38071331" y3="0.41319494" z3="8.13999372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38258516" y3="-0.45025503" z3="6.965125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06241321" y3="-0.92151237" z3="9.03887959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57384872" y3="-1.87037055" z3="8.7861412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50913937" y3="-1.1207358" z3="9.96424283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10958202" y3="0.15728136" z3="9.32838173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71040389" y3="-0.16177766" z3="10.19905153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59586503" y3="1.08749802" z3="9.63698161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04689119" y3="0.45923365" z3="8.16043802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50712771" y3="0.89318442" z3="7.30097404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82891108" y3="1.17960007" z3="8.4556186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55145149" y3="-0.45923218" z3="7.80977133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91364998" y3="-3.37135909" z3="6.45641308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.346501" y3="-3.06482993" z3="7.45329518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99300499" y3="-1.25273441" z3="6.64184161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80308685" y3="-0.30259463" z3="6.13586126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.22145237" y3="1.97727715" z3="6.79173582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.13641828" y3="2.00778464" z3="7.00785264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.53664983" y3="2.99739014" z3="6.50251643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.37363994" y3="1.32522454" z3="5.91404016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01219536" y3="1.4871131" z3="8.00284209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.95511786" y3="2.25091577" z3="8.79867742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.08329187" y3="1.41256529" z3="7.73521341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55503318" y3="0.15824696" z3="8.60593343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13451391" y3="-0.0348964" z3="9.52663198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50147421" y3="0.20963305" z3="8.92994214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79111052" y3="-1.07592014" z3="7.74886254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83409361" y3="-2.20663012" z3="8.32920757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47528268" y3="-0.90090555" z3="6.88644136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5489,-.7717,2.0143;-6.081,-1.6589,2.4016;-5.7918,-.6867,.9415;-5.9637,.1183,2.5234;-4.0384,-.8722,2.2267;-3.5444,-.0222,1.7217;-3.6555,-1.786,1.7332;-3.6064,-.8768,3.6958;-3.9472,.0616,4.1711;-2.5028,-.8668,3.7468;-4.131,-2.0735,4.4844;-3.9054,-3.0161,3.9523;-5.235,-2.0472,4.561;-3.6104,-2.2517,5.8863;-2.0178,-1.62,7.7459;-1.5584,-2.5972,7.5099;-2.5462,-1.7849,8.7036;-.921,-.5711,7.9231;-1.3807,.4132,8.14;-.3826,-.4503,6.9651;.0624,-.9215,9.0389;.5738,-1.8704,8.7861;-.5091,-1.1207,9.9642;1.1096,.1573,9.3284;1.7104,-.1618,10.1991;.5959,1.0875,9.637;2.0469,.4592,8.1604;1.5071,.8932,7.301;2.8289,1.1796,8.4556;2.5515,-.4592,7.8098;-3.9136,-3.3714,6.4564;-4.3465,-3.0648,7.4533;-2.993,-1.2527,6.6418;-2.8031,-.3026,6.1359;-4.2215,1.9773,6.7917;-3.1364,2.0078,7.0079;-4.5366,2.9974,6.5025;-4.3736,1.3252,5.914;-5.0122,1.4871,8.0028;-4.9551,2.2509,8.7987;-6.0833,1.4126,7.7352;-4.555,.1582,8.6059;-5.1345,-.0349,9.5266;-3.5015,.2096,8.9299;-4.7911,-1.0759,7.7489;-4.8341,-2.2066,8.3292;-5.4753,-.9009,6.8864;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260728852152</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002069023921 0.000481828955 0.042700342315 0.008426774491</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285425 -0.000798317 0.000119030 0.000184671 0.000375466 0.000398211 0.000889210 0.001039615 0.001104848 0.001191805 0.001555354 0.002021177 0.002153531 0.003502534 0.004041656 0.004565500 0.005314709 0.005928723 0.006212498 0.006708017 0.008578001 0.011753679 0.013647671 0.014248878 0.015460969 0.017666538 0.021680728 0.024658619 0.028136368 0.030147289 0.032655461 0.032933774 0.033322037 0.036449626 0.039162275 0.041134597 0.042413349 0.042879580 0.045690813 0.046976170 0.047441605 0.051959513 0.052788356 0.053057892 0.053683273 0.056459416 0.056977512 0.057952707 0.059349534 0.064552039 0.066976902 0.070099378 0.070802821 0.073662698 0.075227526 0.076901904 0.077878498 0.080508159 0.081186035 0.083284111 0.089402972 0.095902428 0.099360625 0.101574626 0.104770406 0.107527197 0.111292089 0.112371509 0.113985453 0.115220431 0.127209925 0.128719568 0.131518411 0.135916171 0.139556198 0.142124720 0.144166906 0.150952750 0.162387026 0.166833796 0.169767657 0.172697660 0.178171581 0.184561134 0.198750334 0.206806727 0.207747697 0.217593385 0.225791975 0.237113046 0.252761266 0.271583613 0.296144724 0.308880489 0.359813263 0.384046570 0.402623776 0.440431391 0.471126298 0.524021513 0.531702059 0.600453021 0.607440489 0.620688895 0.627347118 0.707968272 0.758174414 0.760878684 0.764065536 0.767881316 0.773143450 0.777397968 0.788445759 0.796270971 0.796394495 0.798669220 0.800180668 0.812934214 0.839981273 0.843314564 0.844109189 0.847728685 0.851219477 0.863099926 0.878666267 0.894256755 0.903414968 0.906602967 0.916785013 0.923647574 0.924253198 0.934845322 1.048588122 1.153677838 1.317985506</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.561491" y3="-0.78113647" z3="2.01438415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.08692672" y3="-1.67082532" z3="2.40163875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.80687613" y3="-0.697326" z3="0.9420053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.98029167" y3="0.10487764" z3="2.52434097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05127349" y3="-0.87165483" z3="2.22515835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.56392452" y3="-0.01897228" z3="1.72041818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66384167" y3="-1.78176835" z3="1.73082865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6169688" y3="-0.87459551" z3="3.69366327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.96394063" y3="0.06040605" z3="4.17064768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5134455" y3="-0.85629814" z3="3.74331275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13160133" y3="-2.07605727" z3="4.48078106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.89889026" y3="-3.0158161" z3="3.94676318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23580943" y3="-2.05890441" z3="4.55794214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60932011" y3="-2.25355358" z3="5.88214929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01635569" y3="-1.6237752" z3="7.74159223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.5546461" y3="-2.59956914" z3="7.50349316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54640633" y3="-1.79253649" z3="8.69802942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92184388" y3="-0.57290093" z3="7.92345207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38392052" y3="0.41020182" z3="8.14121582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38131128" y3="-0.44905741" z3="6.96684757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05956663" y3="-0.92313367" z3="9.04097835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57507519" y3="-1.86959364" z3="8.78688044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51404735" y3="-1.12698928" z3="9.96438839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10201549" y3="0.15914484" z3="9.33612303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70190515" y3="-0.15977484" z3="10.20749966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58372594" y3="1.08660277" z3="9.6460189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04119003" y3="0.46806525" z3="8.17104701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50165646" y3="0.90152363" z3="7.311177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81927205" y3="1.19151677" z3="8.46997763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55085489" y3="-0.44742535" z3="7.81934613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91301871" y3="-3.37281998" z3="6.45298762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34772501" y3="-3.06493754" z3="7.44858544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99029839" y3="-1.25510239" z3="6.63704676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79918264" y3="-0.30496843" z3="6.13155296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.19470637" y3="1.98129046" z3="6.79616765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.11559042" y3="2.02266021" z3="7.017476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.5176378" y3="2.99167439" z3="6.50308641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.3309396" y3="1.32747056" z3="5.91962809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.9946398" y3="1.49087497" z3="8.00018966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.94085848" y3="2.25206084" z3="8.79851836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.06377572" y3="1.42179398" z3="7.72437782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54966036" y3="0.15765056" z3="8.60297121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13673664" y3="-0.03328309" z3="9.51942175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49792837" y3="0.20085887" z3="8.9342063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78907705" y3="-1.07448724" z3="7.74356621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83582002" y3="-2.20576289" z3="8.32265633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47201806" y3="-0.89631054" z3="6.88081275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5615,-.7811,2.0144;-6.0869,-1.6708,2.4016;-5.8069,-.6973,.942;-5.9803,.1049,2.5243;-4.0513,-.8717,2.2252;-3.5639,-.019,1.7204;-3.6638,-1.7818,1.7308;-3.617,-.8746,3.6937;-3.9639,.0604,4.1706;-2.5134,-.8563,3.7433;-4.1316,-2.0761,4.4808;-3.8989,-3.0158,3.9468;-5.2358,-2.0589,4.5579;-3.6093,-2.2536,5.8821;-2.0164,-1.6238,7.7416;-1.5546,-2.5996,7.5035;-2.5464,-1.7925,8.698;-.9218,-.5729,7.9235;-1.3839,.4102,8.1412;-.3813,-.4491,6.9668;.0596,-.9231,9.041;.5751,-1.8696,8.7869;-.514,-1.127,9.9644;1.102,.1591,9.3361;1.7019,-.1598,10.2075;.5837,1.0866,9.646;2.0412,.4681,8.171;1.5017,.9015,7.3112;2.8193,1.1915,8.47;2.5509,-.4474,7.8193;-3.913,-3.3728,6.453;-4.3477,-3.0649,7.4486;-2.9903,-1.2551,6.637;-2.7992,-.305,6.1316;-4.1947,1.9813,6.7962;-3.1156,2.0227,7.0175;-4.5176,2.9917,6.5031;-4.3309,1.3275,5.9196;-4.9946,1.4909,8.0002;-4.9409,2.2521,8.7985;-6.0638,1.4218,7.7244;-4.5497,.1577,8.603;-5.1367,-.0333,9.5194;-3.4979,.2009,8.9342;-4.7891,-1.0745,7.7436;-4.8358,-2.2058,8.3227;-5.472,-.8963,6.8808;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260726410276</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002302146960 0.000492111649 0.040855125574 0.008421583497</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285306 -0.000812031 0.000119744 0.000184684 0.000374948 0.000398697 0.000886175 0.001039147 0.001117665 0.001192436 0.001560087 0.002029639 0.002159772 0.003501997 0.004040259 0.004616550 0.005572143 0.005970763 0.006588275 0.006766908 0.008623910 0.011753162 0.013655142 0.014249872 0.015499961 0.017686970 0.021680948 0.024664794 0.028136098 0.030147125 0.032680144 0.032957368 0.033328519 0.036450200 0.039163898 0.041134097 0.042416839 0.042888341 0.045793320 0.046976477 0.047444043 0.051963100 0.052789543 0.053057716 0.053683081 0.056460887 0.056983657 0.057950372 0.059350004 0.064551795 0.066977251 0.070101428 0.070803964 0.073769476 0.075229376 0.076933803 0.077892437 0.080509537 0.081189793 0.083299269 0.089419644 0.095902343 0.099361169 0.101586121 0.104770811 0.107526997 0.111292756 0.112371549 0.113994504 0.115223121 0.127210790 0.128721598 0.131518808 0.135915953 0.139562278 0.142123602 0.144167456 0.150953003 0.162388263 0.167086773 0.169779600 0.172699552 0.178182336 0.184569768 0.198755613 0.206956161 0.207837088 0.217585511 0.225852444 0.237173967 0.252767197 0.271636423 0.296270023 0.308879638 0.359824789 0.384415839 0.403286208 0.440445486 0.471128911 0.524526963 0.531822075 0.600453493 0.607440554 0.620738059 0.627411555 0.707968522 0.758174300 0.760950019 0.764070361 0.767882384 0.773144157 0.777400502 0.788553404 0.796343831 0.796912659 0.798675495 0.800209381 0.812935126 0.840000126 0.843558936 0.844164334 0.847827354 0.851258231 0.863132395 0.878666475 0.894333969 0.903456270 0.906604755 0.916794009 0.923647219 0.924265719 0.934846800 1.048588570 1.153678372 1.317985411</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.57471491" y3="-0.78946076" z3="2.01489225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.09327897" y3="-1.68382829" z3="2.40139227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.82149957" y3="-0.7055205" z3="0.94286604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.99963149" y3="0.09293152" z3="2.52685414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06363507" y3="-0.87012807" z3="2.22395123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58295438" y3="-0.0125516" z3="1.72056189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66985641" y3="-1.77641174" z3="1.7267883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.62808661" y3="-0.87352638" z3="3.69216419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.98341316" y3="0.05716136" z3="4.17224708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52448354" y3="-0.84530483" z3="3.74025974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13104848" y3="-2.08194959" z3="4.47692864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.88753996" y3="-3.01883236" z3="3.94154286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23592085" y3="-2.07717088" z3="4.55304606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60853575" y3="-2.25682262" z3="5.87868375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01378727" y3="-1.62652848" z3="7.73647099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54941284" y3="-2.60070895" z3="7.49676802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54501597" y3="-1.7987226" z3="8.6915725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92172826" y3="-0.57389121" z3="7.92298437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38600417" y3="0.40801534" z3="8.14116427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37869517" y3="-0.44742251" z3="6.96814385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05709819" y3="-0.92420681" z3="9.04291585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57613964" y3="-1.86847371" z3="8.78807888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51888829" y3="-1.13211808" z3="9.96392572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0954077" y3="0.16029087" z3="9.34458237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.6938844" y3="-0.15973478" z3="10.21657342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57349618" y3="1.08504573" z3="9.65626604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03659626" y3="0.47613795" z3="8.18299816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49791727" y3="0.9107326" z3="7.32312278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81161727" y3="1.20101038" z3="8.48620503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54989743" y3="-0.43654079" z3="7.82966002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91349291" y3="-3.37465966" z3="6.45186408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34832986" y3="-3.06399389" z3="7.44672866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98749221" y3="-1.2579417" z3="6.63156779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79483384" y3="-0.30924101" z3="6.12390104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.17387817" y3="1.98460199" z3="6.79894332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.09201085" y3="2.00559424" z3="7.0322069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.47678267" y3="3.00903378" z3="6.51222728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.3160958" y3="1.34006924" z3="5.9148045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.98506724" y3="1.49290402" z3="7.99521265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.93476571" y3="2.252411" z3="8.79525932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.05199283" y3="1.42610555" z3="7.7132173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54413558" y3="0.15958657" z3="8.59785408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13095442" y3="-0.02866894" z3="9.51387805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49367314" y3="0.20069984" z3="8.92859721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78541558" y3="-1.07234346" z3="7.73926236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83425613" y3="-2.20291589" z3="8.31935613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46823031" y3="-0.89337459" z3="6.87686043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5747,-.7895,2.0149;-6.0933,-1.6838,2.4014;-5.8215,-.7055,.9429;-5.9996,.0929,2.5269;-4.0636,-.8701,2.224;-3.583,-.0126,1.7206;-3.6699,-1.7764,1.7268;-3.6281,-.8735,3.6922;-3.9834,.0572,4.1722;-2.5245,-.8453,3.7403;-4.131,-2.0819,4.4769;-3.8875,-3.0188,3.9415;-5.2359,-2.0772,4.553;-3.6085,-2.2568,5.8787;-2.0138,-1.6265,7.7365;-1.5494,-2.6007,7.4968;-2.545,-1.7987,8.6916;-.9217,-.5739,7.923;-1.386,.408,8.1412;-.3787,-.4474,6.9681;.0571,-.9242,9.0429;.5761,-1.8685,8.7881;-.5189,-1.1321,9.9639;1.0954,.1603,9.3446;1.6939,-.1597,10.2166;.5735,1.085,9.6563;2.0366,.4761,8.183;1.4979,.9107,7.3231;2.8116,1.201,8.4862;2.5499,-.4365,7.8297;-3.9135,-3.3747,6.4519;-4.3483,-3.064,7.4467;-2.9875,-1.2579,6.6316;-2.7948,-.3092,6.1239;-4.1739,1.9846,6.7989;-3.092,2.0056,7.0322;-4.4768,3.009,6.5122;-4.3161,1.3401,5.9148;-4.9851,1.4929,7.9952;-4.9348,2.2524,8.7953;-6.052,1.4261,7.7132;-4.5441,.1596,8.5979;-5.131,-.0287,9.5139;-3.4937,.2007,8.9286;-4.7854,-1.0723,7.7393;-4.8343,-2.2029,8.3194;-5.4682,-.8934,6.8769;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260721480934</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002234805897 0.000510417919 0.027136020786 0.008426099683</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285179 -0.000854465 0.000119901 0.000185211 0.000380771 0.000399997 0.000929887 0.001054151 0.001168603 0.001198776 0.001559911 0.002062783 0.002164324 0.003506820 0.004042650 0.004614051 0.005614436 0.005967054 0.006642160 0.007181412 0.008712250 0.011759546 0.013664706 0.014273684 0.015567038 0.017726460 0.021681354 0.024671167 0.028138102 0.030148241 0.032717028 0.033021460 0.033355205 0.036450449 0.039165088 0.041134284 0.042418640 0.042894994 0.045926387 0.046978329 0.047449953 0.051987412 0.052789152 0.053058136 0.053683824 0.056460591 0.056981828 0.057956293 0.059349661 0.064552270 0.066977579 0.070099490 0.070804288 0.073824508 0.075229126 0.076935798 0.077895831 0.080509903 0.081191330 0.083309345 0.089435587 0.095902340 0.099361260 0.101593332 0.104770312 0.107528386 0.111292632 0.112371212 0.113996945 0.115225821 0.127211666 0.128723038 0.131518510 0.135915919 0.139568794 0.142123510 0.144167554 0.150953760 0.162402074 0.167401636 0.169779029 0.172703622 0.178181305 0.184580876 0.198783980 0.207080742 0.207845849 0.217575612 0.225867635 0.237177163 0.252761429 0.271656909 0.296321194 0.308877575 0.359851291 0.384875289 0.403943638 0.440477028 0.471128817 0.525123040 0.532035048 0.600458525 0.607440486 0.620775591 0.627412406 0.707972120 0.758174491 0.761013180 0.764076496 0.767885283 0.773145410 0.777400799 0.788569835 0.796343199 0.797378562 0.798682917 0.800255173 0.812935196 0.840042776 0.843666588 0.844313597 0.848081872 0.851404601 0.863135292 0.878666537 0.894445949 0.903460844 0.906605928 0.916809281 0.923647436 0.924265446 0.934848938 1.048599914 1.153678636 1.317985553</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.58814637" y3="-0.80415906" z3="2.0188906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.09362103" y3="-1.71096431" z3="2.3978922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.83725949" y3="-0.71353734" z3="0.94791784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.02636612" y3="0.06806984" z3="2.54001949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07403102" y3="-0.86474263" z3="2.2240568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.60566616" y3="0.00337736" z3="1.72461907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66829424" y3="-1.76341053" z3="1.72072724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.63505184" y3="-0.87084076" z3="3.69124163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.99362399" y3="0.05592054" z3="4.17519159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.53213168" y3="-0.83731003" z3="3.73673506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13038648" y3="-2.08284313" z3="4.473739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.88373265" y3="-3.01653242" z3="3.93609445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.2338605" y3="-2.08265255" z3="4.55104485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60642714" y3="-2.25793991" z3="5.87489113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01242661" y3="-1.6282601" z3="7.73322224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54687552" y3="-2.60169015" z3="7.4934169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54507647" y3="-1.8017337" z3="8.68715899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92147335" y3="-0.57525149" z3="7.92286859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38671584" y3="0.40609202" z3="8.14083931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37655303" y3="-0.44761132" z3="6.9694106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05511795" y3="-0.92579224" z3="9.0446226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57696344" y3="-1.86834074" z3="8.78941594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52281799" y3="-1.13674522" z3="9.96357015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08998602" y3="0.1602895" z3="9.35146716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.6875695" y3="-0.16090682" z3="10.22359723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56510294" y3="1.08272795" z3="9.66487485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03252433" y3="0.48217679" z3="8.19285561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49444618" y3="0.91853425" z3="7.33351685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8052282" y3="1.20772664" z3="8.50007682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54865446" y3="-0.42804933" z3="7.83740593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91113972" y3="-3.37560822" z3="6.44817969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34763924" y3="-3.06408676" z3="7.44221791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98473707" y3="-1.25932413" z3="6.62726587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79116094" y3="-0.3109775" z3="6.11956479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.15016747" y3="1.98909226" z3="6.79931451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.07247121" y3="2.01209224" z3="7.03033946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.45581769" y3="3.00822466" z3="6.51407518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.28967185" y3="1.3461864" z3="5.91482131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.96837252" y3="1.49843456" z3="7.99045575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.91834454" y3="2.2553236" z3="8.79316487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.03505911" y3="1.44060938" z3="7.70020645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54323113" y3="0.15836233" z3="8.59467097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14378818" y3="-0.02865238" z3="9.50435874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49409355" y3="0.18879868" z3="8.93996167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78501815" y3="-1.07151034" z3="7.73326646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8358968" y3="-2.2024787" z3="8.31260352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46593035" y3="-0.89074988" z3="6.86950395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5881,-.8042,2.0189;-6.0936,-1.711,2.3979;-5.8373,-.7135,.9479;-6.0264,.0681,2.54;-4.074,-.8647,2.2241;-3.6057,.0034,1.7246;-3.6683,-1.7634,1.7207;-3.6351,-.8708,3.6912;-3.9936,.0559,4.1752;-2.5321,-.8373,3.7367;-4.1304,-2.0828,4.4737;-3.8837,-3.0165,3.9361;-5.2339,-2.0827,4.551;-3.6064,-2.2579,5.8749;-2.0124,-1.6283,7.7332;-1.5469,-2.6017,7.4934;-2.5451,-1.8017,8.6872;-.9215,-.5753,7.9229;-1.3867,.4061,8.1408;-.3766,-.4476,6.9694;.0551,-.9258,9.0446;.577,-1.8683,8.7894;-.5228,-1.1367,9.9636;1.09,.1603,9.3515;1.6876,-.1609,10.2236;.5651,1.0827,9.6649;2.0325,.4822,8.1929;1.4944,.9185,7.3335;2.8052,1.2077,8.5001;2.5487,-.428,7.8374;-3.9111,-3.3756,6.4482;-4.3476,-3.0641,7.4422;-2.9847,-1.2593,6.6273;-2.7912,-.311,6.1196;-4.1502,1.9891,6.7993;-3.0725,2.0121,7.0303;-4.4558,3.0082,6.5141;-4.2897,1.3462,5.9148;-4.9684,1.4984,7.9905;-4.9183,2.2553,8.7932;-6.0351,1.4406,7.7002;-4.5432,.1584,8.5947;-5.1438,-.0287,9.5044;-3.4941,.1888,8.94;-4.785,-1.0715,7.7333;-4.8359,-2.2025,8.3126;-5.4659,-.8907,6.8695;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260708979665</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002203538542 0.000566014111 0.032529796121 0.008420069127</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285253 -0.001087767 0.000121605 0.000191805 0.000379748 0.000399855 0.000958091 0.001069454 0.001191240 0.001455212 0.001559968 0.002081442 0.002236236 0.003517941 0.004042307 0.004626206 0.005633571 0.006002331 0.006642167 0.007528169 0.008854943 0.011782249 0.013671897 0.014315786 0.015679648 0.017773247 0.021682793 0.024678560 0.028144093 0.030151625 0.032730703 0.033112993 0.033442909 0.036450365 0.039165765 0.041136163 0.042419515 0.042896316 0.046036996 0.046979679 0.047461303 0.052053464 0.052788885 0.053058178 0.053683907 0.056464652 0.056984777 0.057971918 0.059351150 0.064553611 0.066979958 0.070109687 0.070804141 0.073828980 0.075238100 0.076953715 0.077897278 0.080510036 0.081193159 0.083320965 0.089446390 0.095902262 0.099361925 0.101592646 0.104771265 0.107532497 0.111294908 0.112371367 0.113997237 0.115226739 0.127212124 0.128724294 0.131519013 0.135918174 0.139574185 0.142122145 0.144167597 0.150953704 0.162444171 0.167688903 0.169800273 0.172713675 0.178199931 0.184770379 0.198857948 0.207186225 0.207924665 0.217563685 0.225867721 0.237182435 0.252864562 0.271656488 0.296318163 0.308883310 0.360159398 0.385365833 0.404421585 0.440547622 0.471147989 0.525701469 0.532314599 0.600464489 0.607440350 0.620776101 0.627455638 0.707981598 0.758175122 0.761067892 0.764079052 0.767888903 0.773147198 0.777421201 0.788579014 0.796342368 0.797538997 0.798685178 0.800295998 0.812936922 0.840103070 0.843676756 0.844441710 0.848339001 0.851819046 0.863206303 0.878667347 0.894530459 0.903504261 0.906688607 0.916808159 0.923647366 0.924280406 0.934869233 1.048614673 1.153680375 1.317985932</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.60180384" y3="-0.80969213" z3="2.02098202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.10404189" y3="-1.71282246" z3="2.40458707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.85530313" y3="-0.72448116" z3="0.9505848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.03750068" y3="0.06195263" z3="2.53881154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08965429" y3="-0.86558312" z3="2.22385311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62565505" y3="0.00092983" z3="1.72231832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.68378087" y3="-1.76243481" z3="1.72181874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.64737326" y3="-0.86749349" z3="3.69010367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01729997" y3="0.05493782" z3="4.1761147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.54355309" y3="-0.81986596" z3="3.73380081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12702491" y3="-2.08870807" z3="4.47022843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.86561956" y3="-3.01896215" z3="3.93027677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23246333" y3="-2.10571673" z3="4.54653943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60256937" y3="-2.26088818" z3="5.87137692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0100805" y3="-1.63053207" z3="7.73016092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54315629" y3="-2.60334568" z3="7.49037944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54509114" y3="-1.80556853" z3="8.68259677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92044314" y3="-0.57690101" z3="7.92383206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38683718" y3="0.40371558" z3="8.1426221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37343839" y3="-0.44706966" z3="6.97177391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05394101" y3="-0.92865953" z3="9.04708793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57948104" y3="-1.86871702" z3="8.78979489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52613032" y3="-1.14489381" z3="9.96366252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08436013" y3="0.15988863" z3="9.36081563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.68124857" y3="-0.1627568" z3="10.23287333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5553115" y3="1.07914629" z3="9.67703111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02820639" y3="0.49020356" z3="8.20542638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49010311" y3="0.92798807" z3="7.34684924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79747233" y3="1.21762567" z3="8.51728496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54871004" y3="-0.41661766" z3="7.84712359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90802556" y3="-3.37751449" z3="6.44662835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34751869" y3="-3.06323192" z3="7.43906068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98034176" y3="-1.26161921" z3="6.62239465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78539715" y3="-0.31411053" z3="6.1135665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.13092847" y3="1.99256286" z3="6.80070325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.0522433" y3="2.00394463" z3="7.04468353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.42328789" y3="3.01943173" z3="6.51815406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.26782899" y3="1.35623172" z3="5.91016011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.96043452" y3="1.49970348" z3="7.98457067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.9139509" y3="2.25466443" z3="8.78936732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.02420957" y3="1.44277973" z3="7.68915274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53790646" y3="0.16043739" z3="8.58735526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13569769" y3="-0.02426658" z3="9.49676046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49122682" y3="0.19148816" z3="8.92902605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7813632" y3="-1.0692124" z3="7.72596879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83646712" y3="-2.19991692" z3="8.30574816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46066986" y3="-0.88671283" z3="6.86134013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6018,-.8097,2.021;-6.104,-1.7128,2.4046;-5.8553,-.7245,.9506;-6.0375,.062,2.5388;-4.0897,-.8656,2.2239;-3.6257,.0009,1.7223;-3.6838,-1.7624,1.7218;-3.6474,-.8675,3.6901;-4.0173,.0549,4.1761;-2.5436,-.8199,3.7338;-4.127,-2.0887,4.4702;-3.8656,-3.019,3.9303;-5.2325,-2.1057,4.5465;-3.6026,-2.2609,5.8714;-2.0101,-1.6305,7.7302;-1.5432,-2.6033,7.4904;-2.5451,-1.8056,8.6826;-.9204,-.5769,7.9238;-1.3868,.4037,8.1426;-.3734,-.4471,6.9718;.0539,-.9287,9.0471;.5795,-1.8687,8.7898;-.5261,-1.1449,9.9637;1.0844,.1599,9.3608;1.6812,-.1628,10.2329;.5553,1.0791,9.677;2.0282,.4902,8.2054;1.4901,.928,7.3468;2.7975,1.2176,8.5173;2.5487,-.4166,7.8471;-3.908,-3.3775,6.4466;-4.3475,-3.0632,7.4391;-2.9803,-1.2616,6.6224;-2.7854,-.3141,6.1136;-4.1309,1.9926,6.8007;-3.0522,2.0039,7.0447;-4.4233,3.0194,6.5182;-4.2678,1.3562,5.9102;-4.9604,1.4997,7.9846;-4.914,2.2547,8.7894;-6.0242,1.4428,7.6892;-4.5379,.1604,8.5874;-5.1357,-.0243,9.4968;-3.4912,.1915,8.929;-4.7814,-1.0692,7.726;-4.8365,-2.1999,8.3057;-5.4607,-.8867,6.8613;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260702510167</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002115897285 0.000534480195 0.029038201698 0.008414137793</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094285803 -0.000902302 0.000121404 0.000196122 0.000384914 0.000410843 0.000960740 0.001069193 0.001190899 0.001557051 0.001765513 0.002087511 0.002300681 0.003536831 0.004046153 0.004642774 0.005650361 0.006036561 0.006673553 0.007680945 0.008931583 0.011797709 0.013674531 0.014337599 0.015766464 0.017803870 0.021686564 0.024683700 0.028148754 0.030155418 0.032729568 0.033147519 0.033533972 0.036454457 0.039166404 0.041140928 0.042421756 0.042895907 0.046069399 0.046979869 0.047462336 0.052114517 0.052792379 0.053058246 0.053684572 0.056473158 0.056989741 0.057982660 0.059364950 0.064553682 0.066981029 0.070121179 0.070803834 0.073828627 0.075274358 0.077043909 0.077898072 0.080511832 0.081196443 0.083341877 0.089453384 0.095902358 0.099368528 0.101604852 0.104776656 0.107533670 0.111297751 0.112371137 0.114002475 0.115227289 0.127212163 0.128727070 0.131523607 0.135927595 0.139574423 0.142149908 0.144167504 0.150954918 0.162524352 0.167804865 0.169890977 0.172727531 0.178217955 0.185218300 0.198998506 0.207239004 0.208150822 0.217551017 0.225867514 0.237182346 0.253089181 0.271656492 0.296319936 0.308880730 0.360815409 0.385804240 0.404661544 0.440669292 0.471210066 0.525991303 0.532573293 0.600481779 0.607441516 0.620776290 0.627615095 0.708050817 0.758176140 0.761121383 0.764085374 0.767896274 0.773147649 0.777470821 0.788596177 0.796353693 0.797564224 0.798685569 0.800315084 0.812940086 0.840157140 0.843677899 0.844487222 0.848604292 0.852084469 0.863409731 0.878667345 0.894563756 0.903688230 0.906881717 0.916812133 0.923646864 0.924325325 0.934905506 1.048630522 1.153682945 1.317989837</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.61748691" y3="-0.82099185" z3="2.02758991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.10609793" y3="-1.73824751" z3="2.40441437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.87450877" y3="-0.72789251" z3="0.95867501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.06653888" y3="0.04115176" z3="2.55689646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10164339" y3="-0.86030488" z3="2.2230049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.64962665" y3="0.01740166" z3="1.72514461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.68566438" y3="-1.7499805" z3="1.71190989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.65338158" y3="-0.86837481" z3="3.68752521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02008942" y3="0.05078183" z3="4.17854664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.55151532" y3="-0.8216975" z3="3.7259548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12878591" y3="-2.08916963" z3="4.46718704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.87015454" y3="-3.01687718" z3="3.926095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23103965" y3="-2.10496195" z3="4.54638878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60118115" y3="-2.26194082" z3="5.86736571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00634271" y3="-1.63336783" z3="7.7248797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53730212" y3="-2.60487358" z3="7.4830595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54309266" y3="-1.81226434" z3="8.6758602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91853801" y3="-0.57850313" z3="7.92439683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38668205" y3="0.40094352" z3="8.14487745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36889463" y3="-0.44510536" z3="6.97417141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05321068" y3="-0.93221499" z3="9.04950791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58255987" y3="-1.869475" z3="8.78974299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52925641" y3="-1.15440274" z3="9.96322314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07918251" y3="0.15822258" z3="9.37192225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.67494823" y3="-0.16719928" z3="10.24378838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54625135" y3="1.07390324" z3="9.69200229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0247457" y3="0.49829979" z3="8.22059798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48708041" y3="0.93868331" z3="7.36302371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79062596" y3="1.22690867" z3="8.53818385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54933904" y3="-0.40469738" z3="7.85868378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90715899" y3="-3.37778368" z3="6.44393358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34653298" y3="-3.06172835" z3="7.43579444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97573722" y3="-1.26325138" z3="6.61682028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77955562" y3="-0.31629267" z3="6.10746109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.1137425" y3="1.99442206" z3="6.79604003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.03726485" y3="2.00287225" z3="7.04085375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.40318959" y3="3.02125517" z3="6.51509984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.25025711" y3="1.35962685" z3="5.90520281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.9478169" y3="1.50390844" z3="7.97598599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.90441726" y3="2.2586899" z3="8.78071534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.0107143" y3="1.44965252" z3="7.67532366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53229311" y3="0.16298858" z3="8.58115516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13617138" y3="-0.01914417" z3="9.4883289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.48556316" y3="0.18793277" z3="8.92938738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77733102" y3="-1.06671356" z3="7.72077575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83370431" y3="-2.19648685" z3="8.30181372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4561544" y3="-0.88436418" z3="6.85604043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6175,-.821,2.0276;-6.1061,-1.7382,2.4044;-5.8745,-.7279,.9587;-6.0665,.0412,2.5569;-4.1016,-.8603,2.223;-3.6496,.0174,1.7251;-3.6857,-1.75,1.7119;-3.6534,-.8684,3.6875;-4.0201,.0508,4.1785;-2.5515,-.8217,3.726;-4.1288,-2.0892,4.4672;-3.8702,-3.0169,3.9261;-5.231,-2.105,4.5464;-3.6012,-2.2619,5.8674;-2.0063,-1.6334,7.7249;-1.5373,-2.6049,7.4831;-2.5431,-1.8123,8.6759;-.9185,-.5785,7.9244;-1.3867,.4009,8.1449;-.3689,-.4451,6.9742;.0532,-.9322,9.0495;.5826,-1.8695,8.7897;-.5293,-1.1544,9.9632;1.0792,.1582,9.3719;1.6749,-.1672,10.2438;.5463,1.0739,9.692;2.0247,.4983,8.2206;1.4871,.9387,7.363;2.7906,1.2269,8.5382;2.5493,-.4047,7.8587;-3.9072,-3.3778,6.4439;-4.3465,-3.0617,7.4358;-2.9757,-1.2633,6.6168;-2.7796,-.3163,6.1075;-4.1137,1.9944,6.796;-3.0373,2.0029,7.0409;-4.4032,3.0213,6.5151;-4.2503,1.3596,5.9052;-4.9478,1.5039,7.976;-4.9044,2.2587,8.7807;-6.0107,1.4497,7.6753;-4.5323,.163,8.5812;-5.1362,-.0191,9.4883;-3.4856,.1879,8.9294;-4.7773,-1.0667,7.7208;-4.8337,-2.1965,8.3018;-5.4562,-.8844,6.856;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260695242229</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002180145862 0.000460687848 0.031545677717 0.008419610755</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094287229 -0.000848475 0.000119880 0.000192865 0.000391511 0.000472364 0.000963790 0.001075425 0.001202455 0.001557987 0.002029925 0.002198956 0.002435712 0.003583857 0.004050246 0.004668247 0.005681708 0.006039636 0.006771543 0.007687751 0.008931012 0.011797039 0.013674163 0.014336787 0.015775760 0.017806636 0.021690213 0.024684169 0.028151282 0.030157339 0.032740467 0.033151502 0.033555207 0.036471825 0.039166456 0.041147701 0.042423880 0.042897204 0.046066772 0.046979751 0.047461897 0.052111918 0.052795767 0.053063207 0.053683813 0.056486915 0.056987093 0.057989628 0.059397497 0.064553727 0.066981544 0.070127966 0.070803069 0.073829837 0.075331506 0.077187142 0.077905243 0.080517111 0.081208378 0.083364132 0.089455615 0.095902766 0.099377911 0.101621419 0.104779200 0.107533480 0.111297917 0.112371384 0.114003600 0.115229126 0.127212079 0.128734613 0.131524221 0.135935727 0.139575738 0.142212806 0.144166852 0.150955282 0.162595764 0.167799680 0.169982024 0.172737515 0.178220413 0.185798425 0.199079278 0.207261926 0.208375220 0.217538515 0.225863766 0.237270565 0.253375307 0.271669122 0.296330296 0.308878907 0.361570112 0.386018114 0.404659370 0.440785522 0.471302312 0.525987748 0.532621663 0.600504136 0.607441741 0.620779370 0.627722807 0.708177955 0.758176620 0.761143225 0.764115804 0.767897141 0.773148034 0.777549426 0.788596106 0.796395595 0.797567738 0.798685646 0.800315712 0.812946428 0.840165620 0.843684561 0.844487371 0.848727745 0.852084904 0.863621891 0.878667493 0.894564406 0.903850541 0.907338041 0.916812687 0.923646444 0.924325031 0.934914633 1.048635453 1.153684061 1.317996249</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.63128721" y3="-0.82300915" z3="2.03366494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.11749477" y3="-1.73704103" z3="2.41289153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.89260514" y3="-0.73269782" z3="0.9656173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.07712077" y3="0.03795356" z3="2.5616961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11660768" y3="-0.85734214" z3="2.2260046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.66916145" y3="0.02057297" z3="1.72816847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.69987697" y3="-1.7443345" z3="1.71415099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66482605" y3="-0.86322508" z3="3.6893492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.04618863" y3="0.05043654" z3="4.18448519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.56088356" y3="-0.79866395" z3="3.72569515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12146118" y3="-2.09716903" z3="4.46446952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.84151837" y3="-3.02110329" z3="3.92062386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22741662" y3="-2.13650763" z3="4.54049415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59533562" y3="-2.26512986" z3="5.86554986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00434591" y3="-1.63334271" z3="7.72398374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53472271" y3="-2.60477268" z3="7.48405917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54277142" y3="-1.81135754" z3="8.67374789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9170233" y3="-0.57896634" z3="7.92518721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38539103" y3="0.40023048" z3="8.14541666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36622718" y3="-0.44518688" z3="6.97605872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05304178" y3="-0.9340498" z3="9.05132702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58438996" y3="-1.86959225" z3="8.79034729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.53069441" y3="-1.15963183" z3="9.9629747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07630185" y3="0.15658306" z3="9.37923734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.67177031" y3="-0.17157055" z3="10.2502422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54137108" y3="1.06969964" z3="9.70250235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02204448" y3="0.50341887" z3="8.2307287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48446101" y3="0.94705868" z3="7.37478191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78628853" y3="1.23145641" z3="8.55245007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54835014" y3="-0.39684948" z3="7.8653128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90053843" y3="-3.38020312" z3="6.44382634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34318269" y3="-3.06200572" z3="7.4342982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97183605" y3="-1.26473205" z3="6.61375946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77493009" y3="-0.31878847" z3="6.10291856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.09433076" y3="1.99591379" z3="6.79102801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.01873901" y3="1.9989394" z3="7.04108213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.37807873" y3="3.02420378" z3="6.51000312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.22990295" y3="1.36367338" z3="5.89804302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.93833929" y3="1.50697615" z3="7.96585282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89545449" y3="2.26094253" z3="8.7716802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.00051768" y3="1.45927272" z3="7.65743076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53443487" y3="0.1626219" z3="8.57515127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14866677" y3="-0.01733346" z3="9.4771432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49013977" y3="0.18263237" z3="8.9342823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77657055" y3="-1.06697998" z3="7.71412588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83367322" y3="-2.19634238" z3="8.29613666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45320789" y3="-0.88532024" z3="6.84737128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6313,-.823,2.0337;-6.1175,-1.737,2.4129;-5.8926,-.7327,.9656;-6.0771,.038,2.5617;-4.1166,-.8573,2.226;-3.6692,.0206,1.7282;-3.6999,-1.7443,1.7142;-3.6648,-.8632,3.6893;-4.0462,.0504,4.1845;-2.5609,-.7987,3.7257;-4.1215,-2.0972,4.4645;-3.8415,-3.0211,3.9206;-5.2274,-2.1365,4.5405;-3.5953,-2.2651,5.8655;-2.0043,-1.6333,7.724;-1.5347,-2.6048,7.4841;-2.5428,-1.8114,8.6737;-.917,-.579,7.9252;-1.3854,.4002,8.1454;-.3662,-.4452,6.9761;.053,-.934,9.0513;.5844,-1.8696,8.7903;-.5307,-1.1596,9.963;1.0763,.1566,9.3792;1.6718,-.1716,10.2502;.5414,1.0697,9.7025;2.022,.5034,8.2307;1.4845,.9471,7.3748;2.7863,1.2315,8.5525;2.5484,-.3968,7.8653;-3.9005,-3.3802,6.4438;-4.3432,-3.062,7.4343;-2.9718,-1.2647,6.6138;-2.7749,-.3188,6.1029;-4.0943,1.9959,6.791;-3.0187,1.9989,7.0411;-4.3781,3.0242,6.51;-4.2299,1.3637,5.898;-4.9383,1.507,7.9659;-4.8955,2.2609,8.7717;-6.0005,1.4593,7.6574;-4.5344,.1626,8.5752;-5.1487,-.0173,9.4771;-3.4901,.1826,8.9343;-4.7766,-1.067,7.7141;-4.8337,-2.1963,8.2961;-5.4532,-.8853,6.8474;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260678034074</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002214720684 0.000573959709 0.024671351394 0.008415464192</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094287862 -0.001081608 0.000119304 0.000198472 0.000392548 0.000490825 0.000972749 0.001095225 0.001251814 0.001556917 0.002051586 0.002310386 0.002847049 0.003730753 0.004053891 0.004716477 0.005763139 0.006076463 0.006896237 0.007694795 0.008949522 0.011804936 0.013674493 0.014339835 0.015792972 0.017808436 0.021692591 0.024686449 0.028157489 0.030161768 0.032766902 0.033152527 0.033554249 0.036509109 0.039166541 0.041160979 0.042424774 0.042897230 0.046069914 0.046979659 0.047467364 0.052142013 0.052795826 0.053069256 0.053682806 0.056491946 0.056989382 0.058013934 0.059453268 0.064554171 0.066994253 0.070125478 0.070806796 0.073863009 0.075373171 0.077292711 0.077910567 0.080518941 0.081221935 0.083361980 0.089455177 0.095902817 0.099382872 0.101619940 0.104778469 0.107536184 0.111297817 0.112371542 0.114005471 0.115231384 0.127212336 0.128741231 0.131531471 0.135937050 0.139581422 0.142338077 0.144166828 0.150957193 0.162659318 0.167886935 0.170036691 0.172740702 0.178385660 0.186366180 0.199140704 0.207282109 0.208486773 0.217580056 0.225918391 0.237541237 0.253484456 0.271712147 0.296337608 0.308915812 0.362230449 0.386061190 0.404790522 0.440876466 0.471369472 0.526267984 0.532622029 0.600553065 0.607441606 0.620949681 0.627734373 0.708437501 0.758179037 0.761143456 0.764151827 0.767897069 0.773148075 0.777609943 0.788618498 0.796535287 0.797567621 0.798687771 0.800316062 0.812946320 0.840165531 0.843706327 0.844509616 0.848822393 0.852317207 0.863730813 0.878667666 0.894565156 0.903902150 0.907721984 0.916908228 0.923646034 0.924362828 0.934913920 1.048655375 1.153684141 1.317996931</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.64775779" y3="-0.82820103" z3="2.04408564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.12472065" y3="-1.75043516" z3="2.42066643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.91526854" y3="-0.73289703" z3="0.97784768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.09911716" y3="0.02677527" z3="2.58062817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13071686" y3="-0.85386928" z3="2.22680261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.69190946" y3="0.03023029" z3="1.73026666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.71127623" y3="-1.73596089" z3="1.7075983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66967806" y3="-0.86554571" z3="3.68746602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.04659162" y3="0.04445904" z3="4.18781698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.56830588" y3="-0.8022138" z3="3.71772641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12113265" y3="-2.09850521" z3="4.461864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.84621572" y3="-3.01852064" z3="3.91613679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22222607" y3="-2.13437525" z3="4.54162861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59152801" y3="-2.26831321" z3="5.86152867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00114314" y3="-1.63645621" z3="7.72118945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53016635" y3="-2.60752372" z3="7.48212951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54257656" y3="-1.81532532" z3="8.66935906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91512575" y3="-0.58124182" z3="7.92672001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38475694" y3="0.3972084" z3="8.14796542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36192407" y3="-0.4449355" z3="6.97908331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05249322" y3="-0.93772444" z3="9.05454423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58799058" y3="-1.87047163" z3="8.79108559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.53380899" y3="-1.16926465" z3="9.96344354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0710023" y3="0.15542066" z3="9.39046043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.66577792" y3="-0.17469693" z3="10.26119724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53150124" y3="1.06491567" z3="9.71726328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01834511" y3="0.51189519" z3="8.24572186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48083619" y3="0.95773822" z3="7.39089618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77904244" y3="1.24159333" z3="8.57319618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54936219" y3="-0.38447672" z3="7.87651352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89771299" y3="-3.38254942" z3="6.4411019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34201055" y3="-3.06225068" z3="7.43028568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96603041" y3="-1.26814658" z3="6.60869402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76773946" y3="-0.32277236" z3="6.097383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.07854304" y3="1.99748763" z3="6.78655395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.00475868" y3="1.99899141" z3="7.04781984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.35739802" y3="3.02703895" z3="6.50439098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.2052316" y3="1.36739193" z3="5.89030803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.9321345" y3="1.50693654" z3="7.95436135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89682662" y3="2.26081273" z3="8.76085832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.99057672" y3="1.45523014" z3="7.63997859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52723415" y3="0.16590096" z3="8.56420551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1360478" y3="-0.01102947" z3="9.46727815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.48489958" y3="0.18952498" z3="8.91706716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77128099" y3="-1.06539993" z3="7.70539801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83275408" y3="-2.19391619" z3="8.28915748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44670953" y3="-0.88319527" z3="6.83767807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6478,-.8282,2.0441;-6.1247,-1.7504,2.4207;-5.9153,-.7329,.9778;-6.0991,.0268,2.5806;-4.1307,-.8539,2.2268;-3.6919,.0302,1.7303;-3.7113,-1.736,1.7076;-3.6697,-.8655,3.6875;-4.0466,.0445,4.1878;-2.5683,-.8022,3.7177;-4.1211,-2.0985,4.4619;-3.8462,-3.0185,3.9161;-5.2222,-2.1344,4.5416;-3.5915,-2.2683,5.8615;-2.0011,-1.6365,7.7212;-1.5302,-2.6075,7.4821;-2.5426,-1.8153,8.6694;-.9151,-.5812,7.9267;-1.3848,.3972,8.148;-.3619,-.4449,6.9791;.0525,-.9377,9.0545;.588,-1.8705,8.7911;-.5338,-1.1693,9.9634;1.071,.1554,9.3905;1.6658,-.1747,10.2612;.5315,1.0649,9.7173;2.0183,.5119,8.2457;1.4808,.9577,7.3909;2.779,1.2416,8.5732;2.5494,-.3845,7.8765;-3.8977,-3.3825,6.4411;-4.342,-3.0623,7.4303;-2.966,-1.2681,6.6087;-2.7677,-.3228,6.0974;-4.0785,1.9975,6.7866;-3.0048,1.999,7.0478;-4.3574,3.027,6.5044;-4.2052,1.3674,5.8903;-4.9321,1.5069,7.9544;-4.8968,2.2608,8.7609;-5.9906,1.4552,7.64;-4.5272,.1659,8.5642;-5.136,-.011,9.4673;-3.4849,.1895,8.9171;-4.7713,-1.0654,7.7054;-4.8328,-2.1939,8.2892;-5.4467,-.8832,6.8377;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260668610077</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002345847166 0.000542678559 0.025108071346 0.008402868387</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094286900 -0.000921905 0.000115050 0.000189279 0.000392948 0.000490041 0.000978832 0.001101704 0.001289253 0.001572492 0.002049864 0.002314270 0.002935677 0.003815860 0.004053210 0.004759105 0.005800070 0.006224066 0.006998462 0.007760032 0.009039801 0.011832387 0.013676473 0.014353598 0.015906574 0.017842066 0.021691341 0.024698164 0.028178225 0.030173760 0.032795881 0.033169578 0.033595824 0.036557567 0.039166530 0.041173540 0.042425104 0.042897031 0.046069079 0.046979531 0.047468082 0.052266180 0.052796628 0.053070574 0.053686631 0.056490767 0.056988701 0.058064170 0.059447746 0.064561701 0.067001805 0.070130492 0.070812989 0.073971402 0.075399821 0.077358559 0.077916244 0.080519956 0.081243847 0.083368427 0.089458503 0.095903112 0.099382446 0.101660549 0.104782053 0.107540850 0.111298166 0.112371470 0.114028849 0.115238345 0.127212138 0.128748054 0.131575525 0.135936742 0.139596373 0.142412475 0.144167061 0.150960180 0.162684696 0.167991686 0.170052436 0.172740340 0.178709635 0.186691730 0.199147486 0.207286815 0.208522521 0.217679978 0.225986908 0.237803397 0.253521589 0.271754934 0.296364808 0.308962164 0.362563045 0.386062777 0.405129586 0.440914190 0.471382498 0.526768642 0.532647757 0.600586885 0.607445211 0.621527591 0.627764288 0.708610866 0.758181381 0.761153368 0.764157861 0.767898474 0.773148081 0.777658590 0.788697044 0.796625642 0.797628818 0.798692241 0.800316122 0.812946813 0.840183254 0.843709840 0.844521380 0.848853876 0.852918095 0.863745190 0.878667645 0.894563960 0.903905080 0.907948158 0.917128818 0.923646500 0.924499634 0.934922047 1.048673350 1.153684105 1.318009165</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.66334273" y3="-0.82801843" z3="2.0551311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.13587376" y3="-1.75296258" z3="2.42810267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.93712225" y3="-0.72604934" z3="0.99114842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.113016" y3="0.02174604" z3="2.60028595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.14591733" y3="-0.84995492" z3="2.22924059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.71256898" y3="0.0370322" z3="1.73413546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.7262998" y3="-1.7283888" z3="1.70416559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67757638" y3="-0.8643645" z3="3.68739238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.05890773" y3="0.04172928" z3="4.1936489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.57502316" y3="-0.79288912" z3="3.71178389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11663342" y3="-2.10523407" z3="4.45875905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.82598959" y3="-3.0227293" z3="3.91097454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22107951" y3="-2.15948332" z3="4.53652798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58734146" y3="-2.27141216" z3="5.85894443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99658955" y3="-1.64024426" z3="7.71749723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.52353593" y3="-2.61013035" z3="7.47666964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54013053" y3="-1.82286135" z3="8.66406094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91246199" y3="-0.58380925" z3="7.92843754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3839129" y3="0.39345522" z3="8.15106076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35697457" y3="-0.44432006" z3="6.9824931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05297115" y3="-0.94148275" z3="9.05784436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59238009" y3="-1.87142195" z3="8.79252695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.53507081" y3="-1.17838494" z3="9.96413612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06659956" y3="0.1539845" z3="9.40100939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.66046481" y3="-0.17756913" z3="10.27184525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52291963" y3="1.05998115" z3="9.73034282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01527872" y3="0.51900261" z3="8.26019717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.47790007" y3="0.96601976" z3="7.40592131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77219357" y3="1.25044221" z3="8.59225645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55077895" y3="-0.37365651" z3="7.88880427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89468542" y3="-3.38435271" z3="6.44059151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33998926" y3="-3.06133174" z3="7.42875429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95990595" y3="-1.27094404" z3="6.6040519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75973398" y3="-0.32656524" z3="6.09160213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.06589935" y3="1.99836259" z3="6.77514243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-2.99325697" y3="1.99764521" z3="7.03431571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.34359434" y3="3.02857045" z3="6.49383152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.19529187" y3="1.36711532" z3="5.88130062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.91992108" y3="1.51209922" z3="7.94135779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.88528616" y3="2.26741" z3="8.74583488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.97835809" y3="1.46426312" z3="7.62351981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52386681" y3="0.16852322" z3="8.55621256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14429143" y3="-0.0053789" z3="9.45519794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.48109609" y3="0.18362628" z3="8.92227436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76748654" y3="-1.06369615" z3="7.69943272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82926024" y3="-2.1904704" z3="8.28589089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44167864" y3="-0.88356478" z3="6.83069652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6633,-.828,2.0551;-6.1359,-1.753,2.4281;-5.9371,-.726,.9911;-6.113,.0217,2.6003;-4.1459,-.85,2.2292;-3.7126,.037,1.7341;-3.7263,-1.7284,1.7042;-3.6776,-.8644,3.6874;-4.0589,.0417,4.1936;-2.575,-.7929,3.7118;-4.1166,-2.1052,4.4588;-3.826,-3.0227,3.911;-5.2211,-2.1595,4.5365;-3.5873,-2.2714,5.8589;-1.9966,-1.6402,7.7175;-1.5235,-2.6101,7.4767;-2.5401,-1.8229,8.6641;-.9125,-.5838,7.9284;-1.3839,.3935,8.1511;-.357,-.4443,6.9825;.053,-.9415,9.0578;.5924,-1.8714,8.7925;-.5351,-1.1784,9.9641;1.0666,.154,9.401;1.6605,-.1776,10.2718;.5229,1.06,9.7303;2.0153,.519,8.2602;1.4779,.966,7.4059;2.7722,1.2504,8.5923;2.5508,-.3737,7.8888;-3.8947,-3.3844,6.4406;-4.34,-3.0613,7.4288;-2.9599,-1.2709,6.6041;-2.7597,-.3266,6.0916;-4.0659,1.9984,6.7751;-2.9933,1.9976,7.0343;-4.3436,3.0286,6.4938;-4.1953,1.3671,5.8813;-4.9199,1.5121,7.9414;-4.8853,2.2674,8.7458;-5.9784,1.4643,7.6235;-4.5239,.1685,8.5562;-5.1443,-.0054,9.4552;-3.4811,.1836,8.9223;-4.7675,-1.0637,7.6994;-4.8293,-2.1905,8.2859;-5.4417,-.8836,6.8307;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260657915897</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002533330876 0.000491952935 0.023089121734 0.008395667238</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094287318 -0.000737315 0.000107985 0.000192356 0.000398191 0.000531298 0.000979375 0.001104023 0.001319720 0.001614578 0.002050135 0.002314829 0.002942801 0.003829254 0.004053719 0.004762896 0.005806629 0.006319084 0.007012815 0.007783356 0.009126022 0.011846048 0.013682198 0.014365760 0.016038668 0.017919188 0.021704839 0.024711321 0.028224048 0.030201841 0.032799532 0.033185394 0.033634413 0.036602756 0.039166866 0.041185462 0.042429061 0.042899293 0.046092137 0.046980340 0.047469012 0.052376162 0.052806520 0.053074036 0.053687790 0.056491956 0.056991965 0.058160385 0.059468773 0.064578805 0.067000770 0.070130524 0.070818700 0.074058355 0.075402621 0.077368756 0.077918243 0.080519621 0.081261278 0.083407870 0.089468600 0.095904113 0.099387252 0.101788353 0.104791374 0.107541991 0.111299736 0.112371302 0.114053637 0.115243911 0.127212356 0.128747973 0.131641063 0.135937373 0.139626588 0.142425440 0.144167800 0.150965112 0.162690528 0.168023145 0.170063585 0.172740161 0.178900606 0.186772882 0.199148043 0.207292136 0.208537183 0.217788721 0.226003799 0.237816159 0.253516988 0.271760409 0.296431155 0.309021231 0.362667655 0.386144046 0.405506905 0.440918733 0.471389121 0.527122951 0.532653870 0.600613972 0.607448065 0.622312076 0.627816332 0.708769563 0.758181248 0.761177857 0.764220379 0.767899521 0.773148110 0.777687984 0.788735927 0.796653808 0.797811573 0.798693834 0.800318222 0.812949930 0.840212186 0.843730667 0.844524673 0.848855497 0.853362278 0.863760879 0.878667677 0.894574835 0.903910817 0.908001158 0.917368418 0.923645860 0.924565315 0.934922408 1.048706467 1.153685806 1.318025347</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.64664411" y3="-0.82465303" z3="2.0452589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.1259449" y3="-1.7451566" z3="2.42090629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.91448885" y3="-0.7274459" z3="0.97938074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.09468112" y3="0.03061252" z3="2.58302234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13014784" y3="-0.85381951" z3="2.22746212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.68947986" y3="0.02886515" z3="1.73096606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.712758" y3="-1.73672226" z3="1.70823657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66912338" y3="-0.86531033" z3="3.68795045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.04675186" y3="0.04517653" z3="4.18861589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.56664833" y3="-0.80112193" z3="3.71778467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12004475" y3="-2.09990823" z3="4.46195877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.83995333" y3="-3.02076504" z3="3.91642092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22368154" y3="-2.1411839" z3="4.54001078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59163461" y3="-2.26824569" z3="5.86222214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00048758" y3="-1.63705788" z3="7.72096902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.52924612" y3="-2.60783207" z3="7.48075036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54160213" y3="-1.81716752" z3="8.66918161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91470062" y3="-0.58158345" z3="7.92694038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38459574" y3="0.39669151" z3="8.14839475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36155075" y3="-0.44495077" z3="6.97932389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05310449" y3="-0.93783681" z3="9.05469415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58852026" y3="-1.870625" z3="8.79153491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.53283882" y3="-1.16902873" z3="9.96375171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07158684" y3="0.15539014" z3="9.39000687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.66626905" y3="-0.17416633" z3="10.26102738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53218278" y3="1.06504737" z3="9.71608667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0189089" y3="0.51103277" z3="8.24521675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48140953" y3="0.95603537" z3="7.38995977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77945812" y3="1.24099853" z3="8.57197669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5499651" y3="-0.38552938" z3="7.87701305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89815421" y3="-3.38230229" z3="6.44200583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34183369" y3="-3.06185376" z3="7.43139715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96577843" y3="-1.26808772" z3="6.60905796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7672379" y3="-0.32280378" z3="6.09763323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.08266549" y3="1.99675493" z3="6.78301143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.00859475" y3="1.99936723" z3="7.03878474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.36414112" y3="3.02566009" z3="6.50110732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.21332027" y3="1.3645188" z3="5.88953806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.93128762" y3="1.5084106" z3="7.95358178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89374267" y3="2.26336117" z3="8.75854734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-5.9910773" y3="1.45815828" z3="7.64117037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52802953" y3="0.16608634" z3="8.56501865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14163246" y3="-0.01086946" z3="9.46696082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.48447117" y3="0.1862419" z3="8.92355943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77145551" y3="-1.06532779" z3="7.70672262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83137864" y3="-2.19335072" z3="8.29110822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4470841" y3="-0.88436603" z3="6.8391223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6466,-.8247,2.0453;-6.1259,-1.7452,2.4209;-5.9145,-.7274,.9794;-6.0947,.0306,2.583;-4.1301,-.8538,2.2275;-3.6895,.0289,1.731;-3.7128,-1.7367,1.7082;-3.6691,-.8653,3.688;-4.0468,.0452,4.1886;-2.5666,-.8011,3.7178;-4.12,-2.0999,4.462;-3.84,-3.0208,3.9164;-5.2237,-2.1412,4.54;-3.5916,-2.2682,5.8622;-2.0005,-1.6371,7.721;-1.5292,-2.6078,7.4808;-2.5416,-1.8172,8.6692;-.9147,-.5816,7.9269;-1.3846,.3967,8.1484;-.3616,-.445,6.9793;.0531,-.9378,9.0547;.5885,-1.8706,8.7915;-.5328,-1.169,9.9638;1.0716,.1554,9.39;1.6663,-.1742,10.261;.5322,1.065,9.7161;2.0189,.511,8.2452;1.4814,.956,7.39;2.7795,1.241,8.572;2.55,-.3855,7.877;-3.8982,-3.3823,6.442;-4.3418,-3.0619,7.4314;-2.9658,-1.2681,6.6091;-2.7672,-.3228,6.0976;-4.0827,1.9968,6.783;-3.0086,1.9994,7.0388;-4.3641,3.0257,6.5011;-4.2133,1.3645,5.8895;-4.9313,1.5084,7.9536;-4.8937,2.2634,8.7585;-5.9911,1.4582,7.6412;-4.528,.1661,8.565;-5.1416,-.0109,9.467;-3.4845,.1862,8.9236;-4.7715,-1.0653,7.7067;-4.8314,-2.1934,8.2911;-5.4471,-.8844,6.8391;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260685860419</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000700360065 0.000141857532 0.029438174849 0.008435506531</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094288004 -0.001072989 0.000048799 0.000166775 0.000401174 0.000572286 0.000876305 0.001085427 0.001203376 0.001546338 0.002030993 0.002308914 0.002745641 0.003665864 0.004050455 0.004651030 0.005785020 0.006168817 0.006818413 0.007673204 0.009071023 0.011823170 0.013691339 0.014366342 0.016162043 0.018057581 0.021734557 0.024733969 0.028304366 0.030253660 0.032789360 0.033209246 0.033695655 0.036675236 0.039168220 0.041212720 0.042439148 0.042905134 0.046124295 0.046982529 0.047468944 0.052526536 0.052853801 0.053091366 0.053684230 0.056491752 0.056993673 0.058436320 0.059536281 0.064621607 0.066990524 0.070137045 0.070829244 0.074193145 0.075391435 0.077364809 0.077919438 0.080517145 0.081292097 0.083521441 0.089492256 0.095907056 0.099392934 0.102084755 0.104817450 0.107542590 0.111304140 0.112373046 0.114098096 0.115252500 0.127212476 0.128741429 0.131762622 0.135939864 0.139697576 0.142442491 0.144168717 0.150976304 0.162701688 0.168073989 0.170106798 0.172741262 0.179251583 0.186933593 0.199151293 0.207313592 0.208626446 0.218011419 0.226003374 0.237726326 0.253547121 0.271753308 0.296628295 0.309130009 0.362924163 0.386292420 0.406364735 0.440923822 0.471390545 0.527774769 0.532668470 0.600661091 0.607452768 0.623639205 0.627940492 0.709077398 0.758181235 0.761226387 0.764366472 0.767901963 0.773148332 0.777744047 0.788779522 0.796683014 0.798104673 0.798697594 0.800322655 0.812956049 0.840259179 0.843758653 0.844533710 0.848862380 0.854029517 0.863840355 0.878668091 0.894605165 0.903927700 0.908100629 0.917778118 0.923649193 0.924649247 0.934926151 1.048770834 1.153687443 1.318056960</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.64393838" y3="-0.80444719" z3="2.0567139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.13029123" y3="-1.72306101" z3="2.42932244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.91554818" y3="-0.69800773" z3="0.99243311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.08171423" y3="0.05212487" z3="2.60152128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.12663634" y3="-0.84906592" z3="2.2320554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.68032377" y3="0.03179094" z3="1.73618309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.71927054" y3="-1.7341576" z3="1.70825759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66061788" y3="-0.86901152" z3="3.69102559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.03738742" y3="0.04027738" z3="4.19596976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.55760187" y3="-0.80532333" z3="3.71816389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11067892" y3="-2.10665412" z3="4.46267767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.82512793" y3="-3.02712971" z3="3.91954839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.21363258" y3="-2.14975555" z3="4.53468276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58849927" y3="-2.27117782" z3="5.86586707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00064364" y3="-1.6359734" z3="7.72563118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.5301007" y3="-2.60747792" z3="7.48769129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54146272" y3="-1.8130301" z3="8.67421542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91388846" y3="-0.58132905" z3="7.92849449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38290238" y3="0.3975884" z3="8.1487719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36185452" y3="-0.44679113" z3="6.98011391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05504295" y3="-0.93679438" z3="9.0555728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58860631" y3="-1.87090714" z3="8.79367453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52986441" y3="-1.16522188" z3="9.96594104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07573944" y3="0.15531702" z3="9.38702024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.66955181" y3="-0.17212205" z3="10.25947623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53816909" y3="1.0672271" z3="9.70937995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02408416" y3="0.50445809" z3="8.24122954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.48752967" y3="0.94525234" z3="7.38317893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78477267" y3="1.23565598" z3="8.56500227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55503756" y3="-0.39421001" z3="7.87815221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89584692" y3="-3.38407418" z3="6.44723822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33921542" y3="-3.0623405" z3="7.43683531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96576203" y3="-1.26900572" z3="6.61271843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76640596" y3="-0.32462557" z3="6.09986994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.10194097" y3="1.98705425" z3="6.76666536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.02491654" y3="1.99281258" z3="7.01398541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.38807219" y3="3.01257072" z3="6.47728492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.23907268" y3="1.34763778" z3="5.87894942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.94222181" y3="1.50628968" z3="7.94806288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.89509176" y3="2.26603492" z3="8.74813613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.00491132" y3="1.45699107" z3="7.6452349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53397046" y3="0.16732084" z3="8.56370358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14450207" y3="-0.00858524" z3="9.46685481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49173317" y3="0.19513079" z3="8.91820125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77248835" y3="-1.06718371" z3="7.70843961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82973507" y3="-2.1942055" z3="8.29534946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44814564" y3="-0.89052851" z3="6.83985437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6439,-.8044,2.0567;-6.1303,-1.7231,2.4293;-5.9155,-.698,.9924;-6.0817,.0521,2.6015;-4.1266,-.8491,2.2321;-3.6803,.0318,1.7362;-3.7193,-1.7342,1.7083;-3.6606,-.869,3.691;-4.0374,.0403,4.196;-2.5576,-.8053,3.7182;-4.1107,-2.1067,4.4627;-3.8251,-3.0271,3.9195;-5.2136,-2.1498,4.5347;-3.5885,-2.2712,5.8659;-2.0006,-1.636,7.7256;-1.5301,-2.6075,7.4877;-2.5415,-1.813,8.6742;-.9139,-.5813,7.9285;-1.3829,.3976,8.1488;-.3619,-.4468,6.9801;.055,-.9368,9.0556;.5886,-1.8709,8.7937;-.5299,-1.1652,9.9659;1.0757,.1553,9.387;1.6696,-.1721,10.2595;.5382,1.0672,9.7094;2.0241,.5045,8.2412;1.4875,.9453,7.3832;2.7848,1.2357,8.565;2.555,-.3942,7.8782;-3.8958,-3.3841,6.4472;-4.3392,-3.0623,7.4368;-2.9658,-1.269,6.6127;-2.7664,-.3246,6.0999;-4.1019,1.9871,6.7667;-3.0249,1.9928,7.014;-4.3881,3.0126,6.4773;-4.2391,1.3476,5.8789;-4.9422,1.5063,7.9481;-4.8951,2.266,8.7481;-6.0049,1.457,7.6452;-4.534,.1673,8.5637;-5.1445,-.0086,9.4669;-3.4917,.1951,8.9182;-4.7725,-1.0672,7.7084;-4.8297,-2.1942,8.2953;-5.4481,-.8905,6.8399;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260679806605</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001655689184 0.000360994352 0.028040825396 0.008424052124</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094287823 -0.000370953 0.000086360 0.000180552 0.000401338 0.000571038 0.001041847 0.001103647 0.001276065 0.001572559 0.002062241 0.002348065 0.002760782 0.003697214 0.004056960 0.004664087 0.005785747 0.006186208 0.006822032 0.007682880 0.009071132 0.011823334 0.013700207 0.014375063 0.016167109 0.018098191 0.021764701 0.024736044 0.028333307 0.030276562 0.032795677 0.033212129 0.033699995 0.036688592 0.039168754 0.041212575 0.042441150 0.042907244 0.046176937 0.046983618 0.047493504 0.052528861 0.052858136 0.053094031 0.053706566 0.056493710 0.056999988 0.058435163 0.059571297 0.064623447 0.066991017 0.070144571 0.070834803 0.074204206 0.075393404 0.077377283 0.077920630 0.080517845 0.081308438 0.083526372 0.089503115 0.095907051 0.099397990 0.102154549 0.104822940 0.107542859 0.111304330 0.112373199 0.114103108 0.115253819 0.127227063 0.128742609 0.131789618 0.135941598 0.139756075 0.142444785 0.144169612 0.150977642 0.162704511 0.168079450 0.170110948 0.172742304 0.179265549 0.186948383 0.199157314 0.207319511 0.208634658 0.218042497 0.226010143 0.237754939 0.253630670 0.271753800 0.296688810 0.309136002 0.362927264 0.386367257 0.406489937 0.440927005 0.471408325 0.527806562 0.532675951 0.600684639 0.607489763 0.623999341 0.628051687 0.709077318 0.758181962 0.761292320 0.764392260 0.767911688 0.773148466 0.777783279 0.788782869 0.796739721 0.798217552 0.798706265 0.800323643 0.812956072 0.840287705 0.843777882 0.844536591 0.848924011 0.854219694 0.863841503 0.878671449 0.894615600 0.903936494 0.908118134 0.917921616 0.923651086 0.924702939 0.934937512 1.048772365 1.153697623 1.318074711</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.63162017" y3="-0.79579351" z3="2.0539582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.12771562" y3="-1.70478785" z3="2.4342145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.90238481" y3="-0.69655814" z3="0.98906414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.05988648" y3="0.06950724" z3="2.59025939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11522492" y3="-0.85420041" z3="2.23096623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.6592556" y3="0.01867221" z3="1.73153146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.71695461" y3="-1.74570281" z3="1.7120566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.64962662" y3="-0.87160087" z3="3.68991901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01115662" y3="0.04418546" z3="4.19017274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.54700752" y3="-0.82429474" z3="3.71728386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11498831" y3="-2.09820647" z3="4.46648347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.8423829" y3="-3.02245036" z3="3.92403296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.21919198" y3="-2.12960626" z3="4.54258716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59016927" y3="-2.26803781" z3="5.86795108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00268083" y3="-1.6339348" z3="7.72995489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53430401" y3="-2.60706148" z3="7.49430617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54313087" y3="-1.80762539" z3="8.67969092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91420505" y3="-0.579865" z3="7.92884271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38182911" y3="0.40023637" z3="8.14739894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36354445" y3="-0.44832646" z3="6.97907711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05620778" y3="-0.93338853" z3="9.05519938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58624585" y3="-1.87027493" z3="8.79580769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52741875" y3="-1.15613061" z3="9.96785792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0813178" y3="0.15698947" z3="9.37963606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.67567295" y3="-0.16871614" z3="10.25232314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54758671" y3="1.0723652" z3="9.69912107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02878172" y3="0.49772264" z3="8.23026688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49258786" y3="0.93756421" z3="7.37146677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79322581" y3="1.22691701" z3="8.54933989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55493624" y3="-0.4047413" z3="7.86965736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89711426" y3="-3.3827546" z3="6.44591711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34034013" y3="-3.06437024" z3="7.43611142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96739608" y3="-1.26738172" z3="6.61675523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76975173" y3="-0.32160268" z3="6.10607702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.12284854" y3="1.98649116" z3="6.76901756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.04598758" y3="2.00110964" z3="7.0119889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.41611301" y3="3.01036718" z3="6.48064349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.25888624" y3="1.34446768" z3="5.88287823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95323532" y3="1.50141312" z3="7.95406552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.91069662" y3="2.2609976" z3="8.75487399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.01634531" y3="1.44182572" z3="7.65525196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53481887" y3="0.16501482" z3="8.56694182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14180031" y3="-0.01489886" z3="9.47300128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.48859438" y3="0.19393947" z3="8.91997168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77424675" y3="-1.06932407" z3="7.71131931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83108415" y3="-2.19683927" z3="8.29713377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45010894" y3="-0.8919736" z3="6.84297587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6316,-.7958,2.054;-6.1277,-1.7048,2.4342;-5.9024,-.6966,.9891;-6.0599,.0695,2.5903;-4.1152,-.8542,2.231;-3.6593,.0187,1.7315;-3.717,-1.7457,1.7121;-3.6496,-.8716,3.6899;-4.0112,.0442,4.1902;-2.547,-.8243,3.7173;-4.115,-2.0982,4.4665;-3.8424,-3.0225,3.924;-5.2192,-2.1296,4.5426;-3.5902,-2.268,5.868;-2.0027,-1.6339,7.73;-1.5343,-2.6071,7.4943;-2.5431,-1.8076,8.6797;-.9142,-.5799,7.9288;-1.3818,.4002,8.1474;-.3635,-.4483,6.9791;.0562,-.9334,9.0552;.5862,-1.8703,8.7958;-.5274,-1.1561,9.9679;1.0813,.157,9.3796;1.6757,-.1687,10.2523;.5476,1.0724,9.6991;2.0288,.4977,8.2303;1.4926,.9376,7.3715;2.7932,1.2269,8.5493;2.5549,-.4047,7.8697;-3.8971,-3.3828,6.4459;-4.3403,-3.0644,7.4361;-2.9674,-1.2674,6.6168;-2.7698,-.3216,6.1061;-4.1228,1.9865,6.769;-3.046,2.0011,7.012;-4.4161,3.0104,6.4806;-4.2589,1.3445,5.8829;-4.9532,1.5014,7.9541;-4.9107,2.261,8.7549;-6.0163,1.4418,7.6553;-4.5348,.165,8.5669;-5.1418,-.0149,9.473;-3.4886,.1939,8.92;-4.7742,-1.0693,7.7113;-4.8311,-2.1968,8.2971;-5.4501,-.892,6.843;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260696003429</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001673305456 0.000355480325 0.024729112384 0.008422207254</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094288085 -0.000582955 0.000130671 0.000227079 0.000405981 0.000572213 0.001046559 0.001136840 0.001297139 0.001592920 0.002099331 0.002352813 0.002758250 0.003725114 0.004058208 0.004676371 0.005787288 0.006186599 0.006842597 0.007689123 0.009073216 0.011824579 0.013716675 0.014396296 0.016184065 0.018176169 0.021813286 0.024739081 0.028399158 0.030334888 0.032808735 0.033216189 0.033705825 0.036720627 0.039170161 0.041214093 0.042441720 0.042915981 0.046271566 0.046985831 0.047517069 0.052529215 0.052861027 0.053096649 0.053707178 0.056496196 0.057006606 0.058441243 0.059590260 0.064623490 0.066992127 0.070155082 0.070846956 0.074210960 0.075393619 0.077386288 0.077921010 0.080518515 0.081313555 0.083529917 0.089529382 0.095907255 0.099402341 0.102205843 0.104825154 0.107543161 0.111306967 0.112373699 0.114102998 0.115264279 0.127251004 0.128746076 0.131804925 0.135944632 0.139822733 0.142446791 0.144170866 0.150979689 0.162707327 0.168085526 0.170123590 0.172744158 0.179269109 0.186982482 0.199157105 0.207323772 0.208651089 0.218187579 0.226015215 0.237807751 0.253769056 0.271755065 0.296733041 0.309146376 0.362929605 0.386421535 0.406559376 0.440928146 0.471420212 0.527809260 0.532676151 0.600745663 0.607548723 0.624326418 0.628096280 0.709107226 0.758183653 0.761358580 0.764412396 0.767921075 0.773148604 0.777820097 0.788784339 0.796814025 0.798321343 0.798725460 0.800327637 0.812956246 0.840301615 0.843778948 0.844546519 0.849026795 0.854311569 0.863888341 0.878671851 0.894624350 0.903965012 0.908155440 0.917989950 0.923664249 0.924703030 0.934950146 1.048776307 1.153701874 1.318081747</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.6149756" y3="-0.79618648" z3="2.04272514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.11516455" y3="-1.70572819" z3="2.4213842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.8776557" y3="-0.69791101" z3="0.97580765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.04653002" y3="0.07179689" z3="2.57634033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09928614" y3="-0.85781233" z3="2.22884525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.63774093" y3="0.01265436" z3="1.72846719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.69980367" y3="-1.75340054" z3="1.71590943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.64346461" y3="-0.8700469" z3="3.69066967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01024234" y3="0.04965268" z3="4.18563881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.538932" y3="-0.82187481" z3="3.72456602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.11720172" y3="-2.09484441" z3="4.46887537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.85228549" y3="-3.02297465" z3="3.92848278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22115819" y3="-2.11509415" z3="4.54464158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59370049" y3="-2.26442742" z3="5.87088586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00604559" y3="-1.63073305" z3="7.73231724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53921768" y3="-2.60455946" z3="7.49562345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5440415" y3="-1.80387133" z3="8.68360278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91589634" y3="-0.57766386" z3="7.92759209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38177515" y3="0.40354538" z3="8.14519402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36675769" y3="-0.44871429" z3="6.97656752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05602226" y3="-0.93027597" z3="9.0528627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58120705" y3="-1.8706731" z3="8.7965363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52583762" y3="-1.14619088" z3="9.96820857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08684377" y3="0.15694198" z3="9.36896889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.6819296" y3="-0.16683334" z3="10.24187325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55828751" y3="1.07644329" z3="9.68474459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03291498" y3="0.48699518" z3="8.21561446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.49664394" y3="0.92539061" z3="7.35620271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8019378" y3="1.2137485" z3="8.52921629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55356324" y3="-0.41988796" z3="7.85809717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89926463" y3="-3.38006469" z3="6.44805657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34165491" y3="-3.06345982" z3="7.4389465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97304349" y3="-1.26354941" z3="6.6212195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77684684" y3="-0.31667317" z3="6.11159936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.14072343" y3="1.98724537" z3="6.77822978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.06250336" y3="2.0064027" z3="7.01831541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.44025635" y3="3.00872426" z3="6.48871124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.27613193" y3="1.34299884" z3="5.89390754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.96569655" y3="1.49948536" z3="7.96679593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.91928374" y3="2.25943339" z3="8.76643825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.03075392" y3="1.43923997" z3="7.67289417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5389319" y3="0.16331703" z3="8.57620198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13652736" y3="-0.01980258" z3="9.48651257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49193415" y3="0.19960194" z3="8.9174413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7779639" y3="-1.0700264" z3="7.71899787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83231165" y3="-2.19870509" z3="8.30259642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45529306" y3="-0.89229515" z3="6.85202609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.615,-.7962,2.0427;-6.1152,-1.7057,2.4214;-5.8777,-.6979,.9758;-6.0465,.0718,2.5763;-4.0993,-.8578,2.2288;-3.6377,.0127,1.7285;-3.6998,-1.7534,1.7159;-3.6435,-.87,3.6907;-4.0102,.0497,4.1856;-2.5389,-.8219,3.7246;-4.1172,-2.0948,4.4689;-3.8523,-3.023,3.9285;-5.2212,-2.1151,4.5446;-3.5937,-2.2644,5.8709;-2.006,-1.6307,7.7323;-1.5392,-2.6046,7.4956;-2.544,-1.8039,8.6836;-.9159,-.5777,7.9276;-1.3818,.4035,8.1452;-.3668,-.4487,6.9766;.056,-.9303,9.0529;.5812,-1.8707,8.7965;-.5258,-1.1462,9.9682;1.0868,.1569,9.369;1.6819,-.1668,10.2419;.5583,1.0764,9.6847;2.0329,.487,8.2156;1.4966,.9254,7.3562;2.8019,1.2137,8.5292;2.5536,-.4199,7.8581;-3.8993,-3.3801,6.4481;-4.3417,-3.0635,7.4389;-2.973,-1.2635,6.6212;-2.7768,-.3167,6.1116;-4.1407,1.9872,6.7782;-3.0625,2.0064,7.0183;-4.4403,3.0087,6.4887;-4.2761,1.343,5.8939;-4.9657,1.4995,7.9668;-4.9193,2.2594,8.7664;-6.0308,1.4392,7.6729;-4.5389,.1633,8.5762;-5.1365,-.0198,9.4865;-3.4919,.1996,8.9174;-4.778,-1.07,7.719;-4.8323,-2.1987,8.3026;-5.4553,-.8923,6.852;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260707648322</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001741752552 0.000409780525 0.023551967864 0.008422325403</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094288343 -0.000356534 0.000132230 0.000244922 0.000417649 0.000577260 0.001048496 0.001172654 0.001317895 0.001621250 0.002131208 0.002353315 0.002768066 0.003735708 0.004059863 0.004683955 0.005788634 0.006187496 0.006882299 0.007689082 0.009074889 0.011824646 0.013729854 0.014413126 0.016193508 0.018233520 0.021846895 0.024739893 0.028460335 0.030388589 0.032837797 0.033220121 0.033705110 0.036759210 0.039170761 0.041214441 0.042442003 0.042924409 0.046329931 0.046987578 0.047530253 0.052530458 0.052863775 0.053099420 0.053709258 0.056498299 0.057008959 0.058449812 0.059597519 0.064627703 0.066992632 0.070170971 0.070876663 0.074212819 0.075393766 0.077391784 0.077921407 0.080520034 0.081313559 0.083531296 0.089551465 0.095907438 0.099402106 0.102224908 0.104826533 0.107543397 0.111318751 0.112374221 0.114103057 0.115273949 0.127258293 0.128754584 0.131805371 0.135946942 0.139854392 0.142449123 0.144172617 0.150979896 0.162710049 0.168086681 0.170129563 0.172745473 0.179273797 0.187027840 0.199160188 0.207329368 0.208702606 0.218549117 0.226024107 0.237879803 0.253987152 0.271756857 0.296762951 0.309169445 0.362935211 0.386457259 0.406605455 0.440929659 0.471426906 0.527811913 0.532676189 0.600901038 0.607646017 0.624681802 0.628147870 0.709165814 0.758184741 0.761377921 0.764432528 0.767925822 0.773148816 0.777851001 0.788787630 0.796915415 0.798417731 0.798755821 0.800337354 0.812957103 0.840313741 0.843793983 0.844556111 0.849270762 0.854331731 0.864068941 0.878673080 0.894627426 0.904015975 0.908234334 0.918001244 0.923684196 0.924716916 0.934958076 1.048782420 1.153703004 1.318084147</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.5997865" y3="-0.79177348" z3="2.03290861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.10967381" y3="-1.6901999" z3="2.41949361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.85824839" y3="-0.70391369" z3="0.96386151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.0238893" y3="0.08533042" z3="2.55278836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08601427" y3="-0.86317315" z3="2.22653685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.61656139" y3="0.00106947" z3="1.72370327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.69088853" y3="-1.76359552" z3="1.7199262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.63548105" y3="-0.87238776" z3="3.69032682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.9898846" y3="0.05288053" z3="4.17897081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.53287502" y3="-0.83949077" z3="3.7280298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12345673" y3="-2.08726255" z3="4.47270279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.87023909" y3="-3.01954047" z3="3.93428375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22774506" y3="-2.09522121" z3="4.5501259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59850807" y3="-2.26029776" z3="5.8737006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00823374" y3="-1.62766477" z3="7.7337555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54339429" y3="-2.60216208" z3="7.49686179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54316338" y3="-1.79883908" z3="8.6867731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91651401" y3="-0.57578243" z3="7.92453226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38094894" y3="0.40645697" z3="8.14049503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36896808" y3="-0.44984641" z3="6.97234367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05655582" y3="-0.92712515" z3="9.04918284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57883067" y3="-1.8698674" z3="8.7948504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52458304" y3="-1.13854622" z3="9.96629531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09102828" y3="0.15857687" z3="9.36013976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.68598556" y3="-0.16353053" z3="10.23378702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56537013" y3="1.08097073" z3="9.67303414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03720538" y3="0.48122917" z3="8.2043171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50142774" y3="0.91791449" z3="7.34369418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80909216" y3="1.20686514" z3="8.51426489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55452763" y3="-0.42888096" z3="7.84964767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90232565" y3="-3.37746124" z3="6.44856812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34178592" y3="-3.064228" z3="7.44132977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97799018" y3="-1.26017786" z3="6.62522353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78413767" y3="-0.31222422" z3="6.11674789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.1575793" y3="1.98591645" z3="6.78554435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.07869343" y3="2.00931327" z3="7.02128712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.4616578" y3="3.00691123" z3="6.4968802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.29455428" y3="1.34081258" z3="5.90156834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.97555489" y3="1.49578728" z3="7.97742423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.92913426" y3="2.25543461" z3="8.77778969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.04120907" y3="1.43070485" z3="7.68888398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54190761" y3="0.16100681" z3="8.58462044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13745214" y3="-0.02580201" z3="9.49681123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49238838" y3="0.19866142" z3="8.92500211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78044296" y3="-1.07188452" z3="7.72651677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83154263" y3="-2.20152336" z3="8.30853091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46009394" y3="-0.8941025" z3="6.8612896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5998,-.7918,2.0329;-6.1097,-1.6902,2.4195;-5.8582,-.7039,.9639;-6.0239,.0853,2.5528;-4.086,-.8632,2.2265;-3.6166,.0011,1.7237;-3.6909,-1.7636,1.7199;-3.6355,-.8724,3.6903;-3.9899,.0529,4.179;-2.5329,-.8395,3.728;-4.1235,-2.0873,4.4727;-3.8702,-3.0195,3.9343;-5.2277,-2.0952,4.5501;-3.5985,-2.2603,5.8737;-2.0082,-1.6277,7.7338;-1.5434,-2.6022,7.4969;-2.5432,-1.7988,8.6868;-.9165,-.5758,7.9245;-1.3809,.4065,8.1405;-.369,-.4498,6.9723;.0566,-.9271,9.0492;.5788,-1.8699,8.7949;-.5246,-1.1385,9.9663;1.091,.1586,9.3601;1.686,-.1635,10.2338;.5654,1.081,9.673;2.0372,.4812,8.2043;1.5014,.9179,7.3437;2.8091,1.2069,8.5143;2.5545,-.4289,7.8496;-3.9023,-3.3775,6.4486;-4.3418,-3.0642,7.4413;-2.978,-1.2602,6.6252;-2.7841,-.3122,6.1167;-4.1576,1.9859,6.7855;-3.0787,2.0093,7.0213;-4.4617,3.0069,6.4969;-4.2946,1.3408,5.9016;-4.9756,1.4958,7.9774;-4.9291,2.2554,8.7778;-6.0412,1.4307,7.6889;-4.5419,.161,8.5846;-5.1375,-.0258,9.4968;-3.4924,.1987,8.925;-4.7804,-1.0719,7.7265;-4.8315,-2.2015,8.3085;-5.4601,-.8941,6.8613;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260721820571</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001642967508 0.000290571248 0.027501762344 0.008422307600</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094288941 -0.000224770 0.000024715 0.000227231 0.000416576 0.000649134 0.001044964 0.001178577 0.001314873 0.001608857 0.002165796 0.002308277 0.002755814 0.003742300 0.004068024 0.004690459 0.005791607 0.006184551 0.006922612 0.007670912 0.009042101 0.011813994 0.013735935 0.014418015 0.016175751 0.018248315 0.021860825 0.024737612 0.028502747 0.030422242 0.032898372 0.033224714 0.033705592 0.036797999 0.039170965 0.041216390 0.042442448 0.042929720 0.046376934 0.046988973 0.047530306 0.052541314 0.052866455 0.053105100 0.053710995 0.056505456 0.057010445 0.058459750 0.059595586 0.064634759 0.066990692 0.070184548 0.070905508 0.074212242 0.075393039 0.077404306 0.077921040 0.080521051 0.081315170 0.083532919 0.089553504 0.095907500 0.099404914 0.102228937 0.104827443 0.107544198 0.111327936 0.112374330 0.114103060 0.115274488 0.127256148 0.128767365 0.131813976 0.135947506 0.139859855 0.142450662 0.144174316 0.150980067 0.162712601 0.168101414 0.170133173 0.172744470 0.179283050 0.187053235 0.199185491 0.207327204 0.208755096 0.218771989 0.226018678 0.237945083 0.254100887 0.271756030 0.296763252 0.309176119 0.362968118 0.386479771 0.406629973 0.440933506 0.471427511 0.527840559 0.532687374 0.601108493 0.607745241 0.625014610 0.628162569 0.709206073 0.758184177 0.761375458 0.764420859 0.767925630 0.773149516 0.777856142 0.788787821 0.796933497 0.798454887 0.798775093 0.800347977 0.812957826 0.840314993 0.843789958 0.844562696 0.849421855 0.854349471 0.864209593 0.878681171 0.894628206 0.904036841 0.908257358 0.918011157 0.923692781 0.924724731 0.934957883 1.048781723 1.153701895 1.318087783</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.58325835" y3="-0.78504039" z3="2.0248784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.09981248" y3="-1.68200856" z3="2.41065341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.83563002" y3="-0.6963054" z3="0.95455631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.00624052" y3="0.09549034" z3="2.54380077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07078911" y3="-0.8676709" z3="2.22478529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59148319" y3="-0.01052879" z3="1.71984612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.68166856" y3="-1.773943" z3="1.72437195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.62706925" y3="-0.87349713" z3="3.69053686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.98120173" y3="0.05644029" z3="4.17388232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5225803" y3="-0.84369359" z3="3.73310539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12627414" y3="-2.08294949" z3="4.47587129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.88353383" y3="-3.01900497" z3="3.93974412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23051187" y3="-2.07887296" z3="4.55434801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60197844" y3="-2.25746012" z3="5.876918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01050851" y3="-1.62551234" z3="7.73660461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.545575" y3="-2.59977452" z3="7.49798411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54378735" y3="-1.79765793" z3="8.69079841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91864615" y3="-0.57275851" z3="7.92529381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3830601" y3="0.40955003" z3="8.14180882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37289645" y3="-0.44703713" z3="6.97180721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05701852" y3="-0.92306161" z3="9.04787421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57469955" y3="-1.86877212" z3="8.79582764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.5212559" y3="-1.12832403" z3="9.96781839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09679295" y3="0.15947842" z3="9.35008919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.69270348" y3="-0.16088752" z3="10.22363383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57639098" y3="1.08579138" z3="9.65936322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04097363" y3="0.4715996" z3="8.19027388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.50542647" y3="0.90767005" z3="7.32921279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81775933" y3="1.19383486" z3="8.49445424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55178704" y3="-0.44294004" z3="7.83851717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90550796" y3="-3.37553178" z3="6.45024413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34283952" y3="-3.06465142" z3="7.44453034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98240525" y3="-1.25775665" z3="6.62982085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79013293" y3="-0.30878359" z3="6.12256574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.17775829" y3="1.9842185" z3="6.78990206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.09781428" y3="2.01387097" z3="7.01941263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.48915957" y3="3.00234101" z3="6.5006477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.31616142" y3="1.33625692" z3="5.90840744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.98696751" y3="1.4922574" z3="7.98731733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.93855264" y3="2.25271117" z3="8.78670038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.05414678" y3="1.42356658" z3="7.70387721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54484732" y3="0.15939804" z3="8.59209806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13345598" y3="-0.0296703" z3="9.50738572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49441751" y3="0.202595" z3="8.92505061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78302404" y3="-1.07358242" z3="7.73389731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83163033" y3="-2.20384185" z3="8.314969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4644534" y3="-0.89621424" z3="6.86986553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5833,-.785,2.0249;-6.0998,-1.682,2.4107;-5.8356,-.6963,.9546;-6.0062,.0955,2.5438;-4.0708,-.8677,2.2248;-3.5915,-.0105,1.7198;-3.6817,-1.7739,1.7244;-3.6271,-.8735,3.6905;-3.9812,.0564,4.1739;-2.5226,-.8437,3.7331;-4.1263,-2.0829,4.4759;-3.8835,-3.019,3.9397;-5.2305,-2.0789,4.5543;-3.602,-2.2575,5.8769;-2.0105,-1.6255,7.7366;-1.5456,-2.5998,7.498;-2.5438,-1.7977,8.6908;-.9186,-.5728,7.9253;-1.3831,.4096,8.1418;-.3729,-.447,6.9718;.057,-.9231,9.0479;.5747,-1.8688,8.7958;-.5213,-1.1283,9.9678;1.0968,.1595,9.3501;1.6927,-.1609,10.2236;.5764,1.0858,9.6594;2.041,.4716,8.1903;1.5054,.9077,7.3292;2.8178,1.1938,8.4945;2.5518,-.4429,7.8385;-3.9055,-3.3755,6.4502;-4.3428,-3.0647,7.4445;-2.9824,-1.2578,6.6298;-2.7901,-.3088,6.1226;-4.1778,1.9842,6.7899;-3.0978,2.0139,7.0194;-4.4892,3.0023,6.5006;-4.3162,1.3363,5.9084;-4.987,1.4923,7.9873;-4.9386,2.2527,8.7867;-6.0541,1.4236,7.7039;-4.5448,.1594,8.5921;-5.1335,-.0297,9.5074;-3.4944,.2026,8.9251;-4.783,-1.0736,7.7339;-4.8316,-2.2038,8.315;-5.4645,-.8962,6.8699;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260730465222</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001285409929 0.000242730348 0.029834891950 0.008423040258</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094288388 -0.000198993 -0.000036671 0.000237195 0.000406819 0.000633891 0.001049082 0.001180317 0.001327758 0.001607208 0.002173195 0.002314157 0.002705810 0.003738947 0.004101761 0.004701698 0.005793858 0.006201700 0.007005055 0.007636689 0.009023721 0.011814405 0.013736878 0.014419754 0.016179230 0.018254363 0.021863626 0.024738376 0.028532183 0.030447372 0.032972938 0.033233581 0.033806820 0.036840698 0.039171171 0.041220123 0.042443949 0.042930214 0.046445211 0.046990827 0.047541531 0.052544617 0.052868060 0.053113866 0.053712031 0.056518111 0.057011369 0.058464213 0.059598235 0.064643390 0.066997615 0.070198648 0.070928932 0.074218451 0.075393783 0.077406464 0.077921276 0.080521772 0.081317280 0.083530317 0.089555527 0.095907941 0.099407215 0.102233938 0.104828306 0.107544237 0.111334916 0.112374946 0.114102757 0.115279010 0.127259860 0.128772229 0.131820089 0.135947715 0.139864100 0.142453633 0.144187250 0.150979841 0.162715604 0.168170375 0.170173160 0.172749114 0.179286732 0.187063609 0.199242511 0.207330742 0.208769736 0.218861580 0.226023189 0.237972630 0.254141902 0.271761699 0.296768097 0.309181388 0.362992589 0.386498715 0.406746075 0.440951138 0.471427498 0.527947128 0.532745663 0.601383622 0.607855330 0.625340602 0.628165600 0.709260391 0.758185605 0.761401579 0.764433356 0.767928932 0.773150746 0.777856245 0.788792049 0.796938597 0.798515300 0.798793915 0.800373639 0.812962138 0.840325863 0.843824705 0.844575287 0.849506912 0.854530866 0.864303615 0.878690249 0.894675788 0.904052111 0.908260528 0.918017391 0.923698313 0.924728923 0.934962222 1.048787832 1.153702535 1.318088366</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.5707463" y3="-0.77697219" z3="2.02329604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.09555531" y3="-1.66619145" z3="2.41280282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.82171491" y3="-0.69215334" z3="0.95226206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.98563787" y3="0.10969203" z3="2.53547931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.058463" y3="-0.86792902" z3="2.2258431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.57449141" y3="-0.0118926" z3="1.72079611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.67163031" y3="-1.77694462" z3="1.72645162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61693162" y3="-0.87433746" z3="3.69220491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.96153358" y3="0.05925957" z3="4.1728992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5137902" y3="-0.85650821" z3="3.73642356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.126571" y3="-2.07813407" z3="4.47911659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.88925944" y3="-3.01709882" z3="3.94456046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23117736" y3="-2.06623528" z3="4.55645265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60349609" y3="-2.25395052" z3="5.88048024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01294228" y3="-1.62097416" z3="7.7407083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55090815" y3="-2.59680058" z3="7.5044242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54380596" y3="-1.78866452" z3="8.69645621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91868994" y3="-0.57053462" z3="7.92359236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38073698" y3="0.41320848" z3="8.13804537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37506331" y3="-0.44884914" z3="6.96874375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05831893" y3="-0.92012482" z3="9.04528337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57189165" y3="-1.86884413" z3="8.79556372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51908769" y3="-1.11984791" z3="9.96733253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10316129" y3="0.15972098" z3="9.34126863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.69769891" y3="-0.15795206" z3="10.21683037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58669636" y3="1.09025347" z3="9.64517975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04930336" y3="0.46064946" z3="8.17955699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51540836" y3="0.89218679" z3="7.31520178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82837227" y3="1.18290365" z3="8.47952196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55789744" y3="-0.45806234" z3="7.83413258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90533618" y3="-3.37329375" z3="6.45208633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34126556" y3="-3.06507038" z3="7.44768263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9860546" y3="-1.25406322" z3="6.63484098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79576922" y3="-0.30413799" z3="6.12857088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.20233325" y3="1.97846289" z3="6.7876108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.12037627" y3="2.01250182" z3="7.0101592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.51899446" y3="2.99487341" z3="6.49581966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.34451257" y3="1.32596468" z3="5.91006328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.00096431" y3="1.48873275" z3="7.99282322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.94752355" y3="2.25173239" z3="8.7893137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.07009487" y3="1.4165711" z3="7.7191952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55064566" y3="0.15823229" z3="8.59736684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13566972" y3="-0.03326024" z3="9.51484625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49876451" y3="0.20611144" z3="8.92709667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78617169" y3="-1.07579586" z3="7.73983606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83041662" y3="-2.20635306" z3="8.32054628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46910684" y3="-0.90074358" z3="6.87658332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5707,-.777,2.0233;-6.0956,-1.6662,2.4128;-5.8217,-.6922,.9523;-5.9856,.1097,2.5355;-4.0585,-.8679,2.2258;-3.5745,-.0119,1.7208;-3.6716,-1.7769,1.7265;-3.6169,-.8743,3.6922;-3.9615,.0593,4.1729;-2.5138,-.8565,3.7364;-4.1266,-2.0781,4.4791;-3.8893,-3.0171,3.9446;-5.2312,-2.0662,4.5565;-3.6035,-2.254,5.8805;-2.0129,-1.621,7.7407;-1.5509,-2.5968,7.5044;-2.5438,-1.7887,8.6965;-.9187,-.5705,7.9236;-1.3807,.4132,8.138;-.3751,-.4488,6.9687;.0583,-.9201,9.0453;.5719,-1.8688,8.7956;-.5191,-1.1198,9.9673;1.1032,.1597,9.3413;1.6977,-.158,10.2168;.5867,1.0903,9.6452;2.0493,.4606,8.1796;1.5154,.8922,7.3152;2.8284,1.1829,8.4795;2.5579,-.4581,7.8341;-3.9053,-3.3733,6.4521;-4.3413,-3.0651,7.4477;-2.9861,-1.2541,6.6348;-2.7958,-.3041,6.1286;-4.2023,1.9785,6.7876;-3.1204,2.0125,7.0102;-4.519,2.9949,6.4958;-4.3445,1.326,5.9101;-5.001,1.4887,7.9928;-4.9475,2.2517,8.7893;-6.0701,1.4166,7.7192;-4.5506,.1582,8.5974;-5.1357,-.0333,9.5148;-3.4988,.2061,8.9271;-4.7862,-1.0758,7.7398;-4.8304,-2.2064,8.3205;-5.4691,-.9007,6.8766;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260735202445</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001540923034 0.000257819569 0.027019880717 0.008405185377</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094288644 -0.000367818 -0.000000668 0.000293977 0.000413336 0.000636645 0.001055687 0.001185205 0.001376693 0.001624557 0.002177592 0.002354214 0.002693323 0.003741983 0.004136598 0.004702852 0.005779008 0.006210632 0.007035474 0.007568485 0.008974853 0.011815217 0.013735057 0.014420433 0.016166218 0.018243128 0.021861618 0.024739750 0.028553647 0.030465735 0.033041680 0.033245967 0.033910890 0.036895948 0.039172392 0.041221960 0.042444002 0.042932876 0.046529647 0.046993285 0.047549334 0.052545614 0.052869050 0.053120658 0.053712783 0.056539108 0.057018444 0.058471398 0.059599489 0.064651163 0.067002581 0.070199377 0.070931151 0.074252058 0.075395007 0.077411957 0.077926440 0.080522442 0.081319898 0.083530680 0.089557606 0.095909533 0.099408319 0.102244634 0.104830722 0.107545063 0.111335989 0.112375306 0.114110658 0.115288694 0.127262932 0.128773623 0.131824847 0.135948092 0.139865317 0.142478750 0.144195276 0.150981688 0.162715502 0.168274484 0.170259375 0.172749568 0.179298491 0.187078672 0.199263526 0.207372554 0.208789753 0.218874065 0.226059251 0.237980322 0.254165579 0.271769591 0.296817787 0.309208575 0.362999896 0.386543651 0.406914341 0.440955970 0.471428306 0.528051239 0.532829766 0.601599974 0.607965221 0.625759351 0.628197341 0.709313886 0.758186735 0.761433883 0.764457871 0.767932272 0.773153045 0.777858850 0.788795308 0.796965643 0.798622017 0.798909951 0.800442641 0.812964022 0.840329750 0.843876042 0.844610058 0.849549424 0.854600754 0.864317178 0.878695755 0.894723045 0.904082283 0.908269286 0.918039518 0.923701021 0.924739632 0.934966040 1.048788509 1.153702961 1.318090819</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.5674051" y3="-0.76222893" z3="2.02661419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.09861846" y3="-1.64764736" z3="2.41792498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.82015481" y3="-0.67538959" z3="0.95621757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.97415868" y3="0.12800104" z3="2.54104808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05684672" y3="-0.86978215" z3="2.2248635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.56366713" y3="-0.02378121" z3="1.71593768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.68473726" y3="-1.78419054" z3="1.72766159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61119718" y3="-0.87740491" z3="3.69003701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.95161221" y3="0.05858682" z3="4.17079352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50672425" y3="-0.8629307" z3="3.73155387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12521009" y3="-2.07764374" z3="4.4797621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.89609356" y3="-3.01828865" z3="3.94661069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22879372" y3="-2.05781619" z3="4.55971406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60032247" y3="-2.25362738" z3="5.88045291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01023303" y3="-1.61780476" z3="7.74028965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54705224" y3="-2.59338561" z3="7.50376869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54095089" y3="-1.78634482" z3="8.69647145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91665293" y3="-0.5658274" z3="7.92298098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37964141" y3="0.41867572" z3="8.13264789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36971703" y3="-0.44752421" z3="6.96925003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05671404" y3="-0.91119541" z3="9.04934981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56575406" y3="-1.86456352" z3="8.80851113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.52345942" y3="-1.10024988" z3="9.97162179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10698031" y3="0.16477714" z3="9.33887886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.69457689" y3="-0.14716555" z3="10.22129587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59531246" y3="1.10212472" z3="9.62929013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06161312" y3="0.44555143" z3="8.17940172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53591476" y3="0.87064965" z3="7.30666197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84402547" y3="1.16533213" z3="8.47509258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56540398" y3="-0.48064604" z3="7.84828247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89968579" y3="-3.37375398" z3="6.45183925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33509758" y3="-3.06695999" z3="7.44842131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98448554" y3="-1.25259024" z3="6.63485709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79668143" y3="-0.30193564" z3="6.12890798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.22285759" y3="1.97499578" z3="6.78368802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.14062053" y3="2.01427785" z3="6.99825711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.54601434" y3="2.98884792" z3="6.49312588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.36836959" y3="1.32098092" z3="5.90738084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01271643" y3="1.4830182" z3="7.99384257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.96008104" y3="2.24722587" z3="8.78955822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.08290731" y3="1.40465755" z3="7.72419808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55218493" y3="0.15591745" z3="8.5975818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13138593" y3="-0.03822065" z3="9.51788053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.49926951" y3="0.21077511" z3="8.92166336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78453534" y3="-1.07937591" z3="7.74097171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.82497913" y3="-2.20990322" z3="8.32211997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46865851" y3="-0.90687984" z3="6.87807134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5674,-.7622,2.0266;-6.0986,-1.6476,2.4179;-5.8202,-.6754,.9562;-5.9742,.128,2.541;-4.0568,-.8698,2.2249;-3.5637,-.0238,1.7159;-3.6847,-1.7842,1.7277;-3.6112,-.8774,3.69;-3.9516,.0586,4.1708;-2.5067,-.8629,3.7316;-4.1252,-2.0776,4.4798;-3.8961,-3.0183,3.9466;-5.2288,-2.0578,4.5597;-3.6003,-2.2536,5.8805;-2.0102,-1.6178,7.7403;-1.5471,-2.5934,7.5038;-2.541,-1.7863,8.6965;-.9167,-.5658,7.923;-1.3796,.4187,8.1326;-.3697,-.4475,6.9693;.0567,-.9112,9.0493;.5658,-1.8646,8.8085;-.5235,-1.1002,9.9716;1.107,.1648,9.3389;1.6946,-.1472,10.2213;.5953,1.1021,9.6293;2.0616,.4456,8.1794;1.5359,.8706,7.3067;2.844,1.1653,8.4751;2.5654,-.4806,7.8483;-3.8997,-3.3738,6.4518;-4.3351,-3.067,7.4484;-2.9845,-1.2526,6.6349;-2.7967,-.3019,6.1289;-4.2229,1.975,6.7837;-3.1406,2.0143,6.9983;-4.546,2.9888,6.4931;-4.3684,1.321,5.9074;-5.0127,1.483,7.9938;-4.9601,2.2472,8.7896;-6.0829,1.4047,7.7242;-4.5522,.1559,8.5976;-5.1314,-.0382,9.5179;-3.4993,.2108,8.9217;-4.7845,-1.0794,7.741;-4.825,-2.2099,8.3221;-5.4687,-.9069,6.8781;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260734565055</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001613365990 0.000264129287 0.025858197237 0.008416413648</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094288558 -0.000201517 0.000047505 0.000296094 0.000413261 0.000652124 0.001061393 0.001191201 0.001393650 0.001625645 0.002180860 0.002355712 0.002692471 0.003744913 0.004171346 0.004701987 0.005797886 0.006220449 0.007039634 0.007585548 0.008975739 0.011818864 0.013735169 0.014423421 0.016166809 0.018243096 0.021863049 0.024740508 0.028570424 0.030479774 0.033094033 0.033257641 0.033991754 0.036949227 0.039173229 0.041222412 0.042446111 0.042933544 0.046558521 0.046993279 0.047550115 0.052546120 0.052870422 0.053123369 0.053713893 0.056548035 0.057021311 0.058477923 0.059603594 0.064652537 0.067005146 0.070201924 0.070932831 0.074253000 0.075394806 0.077412106 0.077926703 0.080523097 0.081321271 0.083531063 0.089558075 0.095909570 0.099408478 0.102246508 0.104831745 0.107545424 0.111336996 0.112375393 0.114111744 0.115295715 0.127263155 0.128774464 0.131828079 0.135948281 0.139866091 0.142503018 0.144204470 0.150982893 0.162715767 0.168284095 0.170319736 0.172749758 0.179301548 0.187089354 0.199268796 0.207374359 0.208792781 0.218885537 0.226062784 0.237989187 0.254180197 0.271770934 0.296823342 0.309223707 0.363004961 0.386543344 0.406918461 0.440958613 0.471428890 0.528066147 0.532830922 0.601816889 0.608119264 0.626117596 0.628198434 0.709362609 0.758187521 0.761445687 0.764493056 0.767934623 0.773153295 0.777859092 0.788810785 0.797011051 0.798628517 0.798946685 0.800459152 0.812966212 0.840335904 0.843876932 0.844610472 0.849561816 0.854650374 0.864326491 0.878707872 0.894741351 0.904082643 0.908279099 0.918056494 0.923701703 0.924741599 0.934969929 1.048788804 1.153703157 1.318091411</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.55136573" y3="-0.75731663" z3="2.02265582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.08871291" y3="-1.63866264" z3="2.41394035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.8004816" y3="-0.67072238" z3="0.95136801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.95418351" y3="0.13616517" z3="2.53336375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0408099" y3="-0.87015599" z3="2.22595236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.54384013" y3="-0.02390083" z3="1.71740614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66773683" y3="-1.78689817" z3="1.7306681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60037686" y3="-0.87690848" z3="3.69259425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93315047" y3="0.06323229" z3="4.16908427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4967266" y3="-0.87302685" z3="3.73786611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12617914" y3="-2.0712381" z3="4.48373634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90254701" y3="-3.01504685" z3="3.95198577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23092131" y3="-2.04398309" z3="4.56243843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60343767" y3="-2.24959011" z3="5.88491265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01452535" y3="-1.61513218" z3="7.74663222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.5537875" y3="-2.59185766" z3="7.51091105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54325963" y3="-1.78080697" z3="8.7041826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91902883" y3="-0.56459666" z3="7.92428534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38005874" y3="0.42066447" z3="8.13436491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37584685" y3="-0.44812537" z3="6.96837129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05821467" y3="-0.90918126" z3="9.04715258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56272959" y3="-1.86521359" z3="8.80760018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51806023" y3="-1.09268118" z3="9.97304398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11348464" y3="0.16464047" z3="9.32666195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7039317" y3="-0.14518621" z3="10.20753264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60677325" y3="1.10526091" z3="9.61499648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06356133" y3="0.43677019" z3="8.16143659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.53581197" y3="0.8601697" z3="7.28949865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84993154" y3="1.15507306" z3="8.45029962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56201667" y3="-0.49286819" z3="7.8319783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90270002" y3="-3.37105342" z3="6.45363942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33704965" y3="-3.06731014" z3="7.45108426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98970388" y3="-1.24946857" z3="6.64204662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8031105" y3="-0.29750899" z3="6.13809876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.24181994" y3="1.97050684" z3="6.78507443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.1585726" y3="2.01847906" z3="6.99948833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.57187254" y3="2.98118341" z3="6.4890884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.38259007" y3="1.31044777" z3="5.91302739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.02525696" y3="1.47936962" z3="8.00010808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97061108" y3="2.2454922" z3="8.7935182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.09626204" y3="1.39717754" z3="7.73674005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55861008" y3="0.15458244" z3="8.60404644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13573086" y3="-0.04120862" z3="9.52559481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50494715" y3="0.21249656" z3="8.92640596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78892353" y3="-1.08114886" z3="7.74754069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8272953" y3="-2.21214622" z3="8.32780786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47384641" y3="-0.90943026" z3="6.88512142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5514,-.7573,2.0227;-6.0887,-1.6387,2.4139;-5.8005,-.6707,.9514;-5.9542,.1362,2.5334;-4.0408,-.8702,2.226;-3.5438,-.0239,1.7174;-3.6677,-1.7869,1.7307;-3.6004,-.8769,3.6926;-3.9332,.0632,4.1691;-2.4967,-.873,3.7379;-4.1262,-2.0712,4.4837;-3.9025,-3.015,3.952;-5.2309,-2.044,4.5624;-3.6034,-2.2496,5.8849;-2.0145,-1.6151,7.7466;-1.5538,-2.5919,7.5109;-2.5433,-1.7808,8.7042;-.919,-.5646,7.9243;-1.3801,.4207,8.1344;-.3758,-.4481,6.9684;.0582,-.9092,9.0472;.5627,-1.8652,8.8076;-.5181,-1.0927,9.973;1.1135,.1646,9.3267;1.7039,-.1452,10.2075;.6068,1.1053,9.615;2.0636,.4368,8.1614;1.5358,.8602,7.2895;2.8499,1.1551,8.4503;2.562,-.4929,7.832;-3.9027,-3.3711,6.4536;-4.337,-3.0673,7.4511;-2.9897,-1.2495,6.642;-2.8031,-.2975,6.1381;-4.2418,1.9705,6.7851;-3.1586,2.0185,6.9995;-4.5719,2.9812,6.4891;-4.3826,1.3104,5.913;-5.0253,1.4794,8.0001;-4.9706,2.2455,8.7935;-6.0963,1.3972,7.7367;-4.5586,.1546,8.604;-5.1357,-.0412,9.5256;-3.5049,.2125,8.9264;-4.7889,-1.0811,7.7475;-4.8273,-2.2121,8.3278;-5.4738,-.9094,6.8851;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260739031497</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001346862938 0.000229367473 0.027979175552 0.008414277602</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094289212 -0.000141167 0.000052858 0.000294006 0.000413762 0.000689518 0.001062742 0.001189880 0.001399671 0.001626539 0.002180756 0.002359217 0.002698861 0.003745433 0.004193192 0.004707834 0.005807962 0.006228295 0.007041171 0.007592568 0.008976793 0.011824115 0.013735391 0.014428817 0.016166808 0.018243081 0.021863991 0.024740655 0.028586454 0.030495541 0.033111710 0.033258916 0.034044511 0.036980397 0.039173224 0.041223243 0.042446894 0.042934996 0.046601269 0.046993564 0.047554487 0.052546390 0.052872208 0.053123601 0.053717195 0.056549457 0.057022690 0.058480677 0.059604210 0.064652699 0.067004978 0.070212951 0.070933332 0.074253291 0.075395106 0.077412821 0.077927811 0.080523399 0.081321689 0.083531444 0.089558609 0.095909905 0.099410598 0.102248055 0.104832125 0.107545600 0.111337073 0.112375937 0.114113122 0.115298713 0.127263257 0.128775939 0.131838245 0.135948596 0.139866814 0.142525383 0.144208085 0.150984871 0.162717784 0.168289200 0.170342304 0.172750287 0.179306237 0.187094651 0.199269178 0.207390411 0.208797578 0.218898441 0.226072342 0.238014734 0.254199989 0.271780704 0.296826307 0.309236213 0.363013378 0.386545949 0.406925316 0.440960588 0.471429390 0.528069692 0.532839357 0.601855110 0.608183567 0.626359300 0.628198939 0.709405874 0.758187672 0.761446361 0.764495413 0.767934711 0.773153289 0.777859455 0.788849298 0.797049070 0.798630664 0.798995060 0.800477409 0.812966279 0.840342995 0.843894798 0.844611727 0.849609464 0.854666762 0.864327353 0.878707897 0.894748988 0.904084231 0.908289650 0.918102462 0.923705117 0.924750337 0.934972667 1.048789237 1.153703214 1.318091433</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.53154524" y3="-0.75420768" z3="2.0127221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.07444994" y3="-1.63311047" z3="2.40237989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77250242" y3="-0.67046613" z3="0.93942473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.93576012" y3="0.14199193" z3="2.51830251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02379245" y3="-0.8732924" z3="2.2277625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51798864" y3="-0.03327646" z3="1.72049656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65356901" y3="-1.79331047" z3="1.73867915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59394459" y3="-0.87806305" z3="3.69751216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.92792705" y3="0.06458617" z3="4.16979079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49001417" y3="-0.87669926" z3="3.7506715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12997062" y3="-2.06846687" z3="4.48797387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.91418772" y3="-3.01381626" z3="3.9577853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23319929" y3="-2.03023693" z3="4.56437424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6105361" y3="-2.24884149" z3="5.89010246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0196702" y3="-1.61602406" z3="7.75122465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56215793" y3="-2.59451859" z3="7.51670548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54624205" y3="-1.7778164" z3="8.71052403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92110813" y3="-0.56786199" z3="7.92299942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37937596" y3="0.41805539" z3="8.13606415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38348794" y3="-0.45195636" z3="6.96388578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06275743" y3="-0.91441442" z3="9.03954869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56793715" y3="-1.86859477" z3="8.79371451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50812215" y3="-1.10225024" z3="9.96807903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11743887" y3="0.16093791" z3="9.31710037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7152143" y3="-0.15160061" z3="10.1922033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6099946" y3="1.09849577" z3="9.6141537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05832232" y3="0.44214438" z3="8.14626815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52258399" y3="0.86796891" z3="7.280296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84451895" y3="1.16183634" z3="8.43313907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55773063" y3="-0.48401345" z3="7.80818083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91212638" y3="-3.37018947" z3="6.45797941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34420496" y3="-3.06708116" z3="7.45597748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9959531" y3="-1.24966147" z3="6.64791875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8083956" y3="-0.2979915" z3="6.14374692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.25396608" y3="1.96900161" z3="6.78872828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.16980954" y3="2.01808258" z3="6.99292279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.58746743" y3="2.97900641" z3="6.49362517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.40311212" y3="1.30708719" z3="5.91884225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.02886859" y3="1.4806863" z3="8.00942623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.96720162" y3="2.24771663" z3="8.80168995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.10196471" y3="1.40130722" z3="7.75234344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56148594" y3="0.15508962" z3="8.61167059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13613215" y3="-0.04061775" z3="9.53440114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50735998" y3="0.21305489" z3="8.93105635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79410731" y3="-1.08025332" z3="7.75507614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83266732" y3="-2.21147836" z3="8.33464214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47960777" y3="-0.90760057" z3="6.89323989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5315,-.7542,2.0127;-6.0744,-1.6331,2.4024;-5.7725,-.6705,.9394;-5.9358,.142,2.5183;-4.0238,-.8733,2.2278;-3.518,-.0333,1.7205;-3.6536,-1.7933,1.7387;-3.5939,-.8781,3.6975;-3.9279,.0646,4.1698;-2.49,-.8767,3.7507;-4.13,-2.0685,4.488;-3.9142,-3.0138,3.9578;-5.2332,-2.0302,4.5644;-3.6105,-2.2488,5.8901;-2.0197,-1.616,7.7512;-1.5622,-2.5945,7.5167;-2.5462,-1.7778,8.7105;-.9211,-.5679,7.923;-1.3794,.4181,8.1361;-.3835,-.452,6.9639;.0628,-.9144,9.0395;.5679,-1.8686,8.7937;-.5081,-1.1023,9.9681;1.1174,.1609,9.3171;1.7152,-.1516,10.1922;.61,1.0985,9.6142;2.0583,.4421,8.1463;1.5226,.868,7.2803;2.8445,1.1618,8.4331;2.5577,-.484,7.8082;-3.9121,-3.3702,6.458;-4.3442,-3.0671,7.456;-2.996,-1.2497,6.6479;-2.8084,-.298,6.1437;-4.254,1.969,6.7887;-3.1698,2.0181,6.9929;-4.5875,2.979,6.4936;-4.4031,1.3071,5.9188;-5.0289,1.4807,8.0094;-4.9672,2.2477,8.8017;-6.102,1.4013,7.7523;-4.5615,.1551,8.6117;-5.1361,-.0406,9.5344;-3.5074,.2131,8.9311;-4.7941,-1.0803,7.7551;-4.8327,-2.2115,8.3346;-5.4796,-.9076,6.8932;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260741561301</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001386014721 0.000215945938 0.023749281826 0.008432979061</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094291083 -0.000301744 0.000082429 0.000211382 0.000441408 0.000740684 0.001067307 0.001119372 0.001235414 0.001586467 0.002163617 0.002311009 0.002697460 0.003736624 0.004234711 0.004716314 0.005821522 0.006210975 0.006981712 0.007580391 0.008954648 0.011832492 0.013734757 0.014447228 0.016155535 0.018239320 0.021863477 0.024736633 0.028593638 0.030513397 0.033124975 0.033263397 0.034010455 0.037006443 0.039173134 0.041225453 0.042451145 0.042934907 0.046603882 0.046993793 0.047547997 0.052545375 0.052874367 0.053123147 0.053724388 0.056546405 0.056994377 0.058471362 0.059607916 0.064654085 0.067007900 0.070213569 0.070931526 0.074245890 0.075390767 0.077414445 0.077925035 0.080522414 0.081322045 0.083535483 0.089563640 0.095908289 0.099415514 0.102246769 0.104832355 0.107544727 0.111338204 0.112376668 0.114113914 0.115298786 0.127263060 0.128777628 0.131851720 0.135948842 0.139858417 0.142538186 0.144201550 0.150987261 0.162700937 0.168285199 0.170340360 0.172749788 0.179312367 0.187090073 0.199255388 0.207405237 0.208798876 0.218857573 0.226077591 0.238013981 0.254205910 0.271785839 0.296832759 0.309237857 0.362995076 0.386543002 0.406939244 0.440959622 0.471429102 0.528070929 0.532838606 0.601838073 0.608184662 0.626499361 0.628201467 0.709434420 0.758185715 0.761448335 0.764492090 0.767932429 0.773153261 0.777861390 0.788819919 0.797087817 0.798631214 0.798998162 0.800476904 0.812965692 0.840344164 0.843913674 0.844615564 0.849609663 0.854638780 0.864329370 0.878702103 0.894737107 0.904042208 0.908285261 0.918109922 0.923707873 0.924750452 0.934961076 1.048774583 1.153703354 1.318087061</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51718993" y3="-0.7529435" z3="2.00783614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06277838" y3="-1.63034215" z3="2.39605847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.75357668" y3="-0.66892504" z3="0.93334675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.92163609" y3="0.14393844" z3="2.51103845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0099836" y3="-0.87242604" z3="2.22857074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50298414" y3="-0.03070049" z3="1.72289973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63612024" y3="-1.79249437" z3="1.740544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58567165" y3="-0.876609" z3="3.70000817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.91378956" y3="0.06881525" z3="4.16890423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48259725" y3="-0.88335332" z3="3.75664116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13042322" y3="-2.06240327" z3="4.49152471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.91749149" y3="-3.01035594" z3="3.96253067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.235353" y3="-2.02043491" z3="4.56679208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61246092" y3="-2.24388545" z3="5.89410032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02326083" y3="-1.61115033" z3="7.75670004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56812638" y3="-2.59107481" z3="7.52294947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5482987" y3="-1.77039256" z3="8.71749134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92228151" y3="-0.56447673" z3="7.92388501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37815604" y3="0.42274031" z3="8.13651275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38709123" y3="-0.45136798" z3="6.9629318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.064134" y3="-0.910692" z3="9.03823311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56310278" y3="-1.86879738" z3="8.7953229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50375293" y3="-1.09069643" z3="9.97002648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12576753" y3="0.16001" z3="9.30552994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72487386" y3="-0.15102613" z3="10.1803288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62499426" y3="1.10233067" z3="9.59861924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06392228" y3="0.42846126" z3="8.12965834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.527962" y3="0.85347955" z3="7.26331184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85602972" y3="1.14397587" z3="8.40944526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55553621" y3="-0.50292438" z3="7.79497781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9127687" y3="-3.36660224" z3="6.45992675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34421487" y3="-3.06630483" z3="7.45854428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00063328" y3="-1.24486667" z3="6.65424359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81541175" y3="-0.29165736" z3="6.15217977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.27213563" y3="1.96785332" z3="6.79344135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.18834426" y3="2.02247354" z3="7.0001873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.61027076" y3="2.97456851" z3="6.49602893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.41503166" y3="1.3037891" z3="5.92473888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.04589906" y3="1.47620667" z3="8.01457109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.9909509" y3="2.2437973" z3="8.80653018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.11780343" y3="1.38782869" z3="7.75735562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56882281" y3="0.15499637" z3="8.61684993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13902151" y3="-0.043379" z3="9.54194586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51359361" y3="0.21883489" z3="8.93213824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7979714" y3="-1.08135187" z3="7.76075081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83367995" y3="-2.21274445" z3="8.33995492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48422933" y3="-0.91038381" z3="6.89924459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5172,-.7529,2.0078;-6.0628,-1.6303,2.3961;-5.7536,-.6689,.9333;-5.9216,.1439,2.511;-4.01,-.8724,2.2286;-3.503,-.0307,1.7229;-3.6361,-1.7925,1.7405;-3.5857,-.8766,3.7;-3.9138,.0688,4.1689;-2.4826,-.8834,3.7566;-4.1304,-2.0624,4.4915;-3.9175,-3.0104,3.9625;-5.2354,-2.0204,4.5668;-3.6125,-2.2439,5.8941;-2.0233,-1.6112,7.7567;-1.5681,-2.5911,7.5229;-2.5483,-1.7704,8.7175;-.9223,-.5645,7.9239;-1.3782,.4227,8.1365;-.3871,-.4514,6.9629;.0641,-.9107,9.0382;.5631,-1.8688,8.7953;-.5038,-1.0907,9.97;1.1258,.16,9.3055;1.7249,-.151,10.1803;.625,1.1023,9.5986;2.0639,.4285,8.1297;1.528,.8535,7.2633;2.856,1.144,8.4094;2.5555,-.5029,7.795;-3.9128,-3.3666,6.4599;-4.3442,-3.0663,7.4585;-3.0006,-1.2449,6.6542;-2.8154,-.2917,6.1522;-4.2721,1.9679,6.7934;-3.1883,2.0225,7.0002;-4.6103,2.9746,6.496;-4.415,1.3038,5.9247;-5.0459,1.4762,8.0146;-4.991,2.2438,8.8065;-6.1178,1.3878,7.7574;-4.5688,.155,8.6168;-5.139,-.0434,9.5419;-3.5136,.2188,8.9321;-4.798,-1.0814,7.7608;-4.8337,-2.2127,8.34;-5.4842,-.9104,6.8992;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260740917467</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001430040574 0.000242085346 0.032190257880 0.008448125936</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094292461 -0.000287340 0.000029213 0.000154820 0.000432490 0.000716529 0.001068481 0.001104782 0.001226752 0.001583813 0.002165887 0.002312228 0.002732391 0.003732287 0.004247891 0.004709714 0.005837092 0.006229843 0.006966047 0.007571887 0.008943606 0.011844432 0.013738888 0.014455712 0.016151480 0.018238963 0.021865703 0.024736595 0.028617938 0.030544582 0.033132808 0.033275286 0.034000788 0.037042228 0.039173022 0.041230504 0.042456075 0.042935675 0.046614735 0.046994824 0.047548150 0.052556878 0.052875389 0.053123204 0.053737749 0.056549223 0.056993642 0.058469475 0.059607971 0.064653855 0.067011190 0.070222379 0.070932321 0.074264417 0.075391772 0.077415524 0.077928413 0.080523292 0.081322797 0.083547900 0.089570856 0.095908278 0.099419344 0.102249741 0.104834305 0.107544894 0.111342028 0.112377499 0.114115819 0.115300846 0.127263697 0.128777721 0.131868846 0.135949477 0.139859837 0.142560663 0.144202887 0.150990680 0.162708410 0.168286200 0.170342086 0.172749698 0.179321383 0.187085933 0.199252848 0.207410386 0.208801425 0.218900821 0.226079973 0.238013742 0.254227928 0.271787207 0.296843994 0.309263363 0.362994569 0.386543948 0.406947458 0.440959595 0.471434047 0.528073881 0.532840519 0.601842486 0.608232767 0.626698954 0.628268192 0.709485486 0.758185897 0.761472528 0.764497254 0.767933150 0.773153152 0.777866316 0.788893104 0.797144452 0.798631833 0.799000856 0.800477375 0.812966020 0.840346244 0.844003804 0.844624667 0.849620772 0.854634735 0.864333074 0.878704301 0.894738191 0.904036499 0.908281643 0.918111791 0.923707687 0.924747708 0.934962947 1.048779357 1.153703714 1.318086931</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51371512" y3="-0.75719608" z3="2.00536329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.05322502" y3="-1.6399799" z3="2.39064977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.7482276" y3="-0.67432289" z3="0.93055402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.92712607" y3="0.13593452" z3="2.50847408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.006346" y3="-0.86589107" z3="2.23070444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50334027" y3="-0.02096988" z3="1.72815252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62588661" y3="-1.78255798" z3="1.74275441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.5863367" y3="-0.86963277" z3="3.70327631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.92622638" y3="0.07204083" z3="4.17338041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4828441" y3="-0.86505678" z3="3.76405934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12419259" y3="-2.06164009" z3="4.49009378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90609509" y3="-3.00604083" z3="3.95960502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22728827" y3="-2.02369699" z3="4.56266964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60914229" y3="-2.24294837" z3="5.89370673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02509583" y3="-1.60657264" z3="7.7595828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57074123" y3="-2.58737505" z3="7.52903779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54972179" y3="-1.7622836" z3="8.72081947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92367245" y3="-0.56020748" z3="7.92310416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37925435" y3="0.42853214" z3="8.12908356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3867968" y3="-0.45314723" z3="6.96260727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06006274" y3="-0.90059987" z3="9.0415158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5527465" y3="-1.86495263" z3="8.80965796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50975465" y3="-1.06622652" z3="9.97508156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12912073" y3="0.16606444" z3="9.29696702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72155951" y3="-0.13575902" z3="10.17956863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6345314" y3="1.11734669" z3="9.57267907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07568562" y3="0.40782694" z3="8.12131081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.54742839" y3="0.82128929" z3="7.24455621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.871117" y3="1.12319879" z3="8.3932413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56314292" y3="-0.53294112" z3="7.80540811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90721729" y3="-3.36702847" z3="6.45798723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3410198" y3="-3.06897988" z3="7.4560985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00179759" y3="-1.24264278" z3="6.65575074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81821443" y3="-0.28870197" z3="6.15440583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.27887035" y3="1.96847915" z3="6.79968171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.1952052" y3="2.02124145" z3="7.00634085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.61549124" y3="2.97804087" z3="6.50670652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.4232584" y3="1.30817642" z3="5.92783161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.05274373" y3="1.47369213" z3="8.01837098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99686828" y3="2.24006905" z3="8.81156305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.12491687" y3="1.38764628" z3="7.76008686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.57666105" y3="0.15020112" z3="8.6188507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14929147" y3="-0.05082097" z3="9.5417183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.52259441" y3="0.21516699" z3="8.93747014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80169135" y3="-1.08519137" z3="7.76003583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83497615" y3="-2.21777865" z3="8.33721948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.487032" y3="-0.91446696" z3="6.89756824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5137,-.7572,2.0054;-6.0532,-1.64,2.3906;-5.7482,-.6743,.9306;-5.9271,.1359,2.5085;-4.0063,-.8659,2.2307;-3.5033,-.021,1.7282;-3.6259,-1.7826,1.7428;-3.5863,-.8696,3.7033;-3.9262,.072,4.1734;-2.4828,-.8651,3.7641;-4.1242,-2.0616,4.4901;-3.9061,-3.006,3.9596;-5.2273,-2.0237,4.5627;-3.6091,-2.2429,5.8937;-2.0251,-1.6066,7.7596;-1.5707,-2.5874,7.529;-2.5497,-1.7623,8.7208;-.9237,-.5602,7.9231;-1.3793,.4285,8.1291;-.3868,-.4531,6.9626;.0601,-.9006,9.0415;.5527,-1.865,8.8097;-.5098,-1.0662,9.9751;1.1291,.1661,9.297;1.7216,-.1358,10.1796;.6345,1.1173,9.5727;2.0757,.4078,8.1213;1.5474,.8213,7.2446;2.8711,1.1232,8.3932;2.5631,-.5329,7.8054;-3.9072,-3.367,6.458;-4.341,-3.069,7.4561;-3.0018,-1.2426,6.6558;-2.8182,-.2887,6.1544;-4.2789,1.9685,6.7997;-3.1952,2.0212,7.0063;-4.6155,2.978,6.5067;-4.4233,1.3082,5.9278;-5.0527,1.4737,8.0184;-4.9969,2.2401,8.8116;-6.1249,1.3876,7.7601;-4.5767,.1502,8.6189;-5.1493,-.0508,9.5417;-3.5226,.2152,8.9375;-4.8017,-1.0852,7.76;-4.835,-2.2178,8.3372;-5.487,-.9145,6.8976;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260737149793</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001291814505 0.000241701294 0.031469174151 0.008444573937</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094293182 -0.000024697 0.000034277 0.000155177 0.000433833 0.000731010 0.001068538 0.001102252 0.001229332 0.001584157 0.002175642 0.002319398 0.002753456 0.003732817 0.004255426 0.004718120 0.005840210 0.006239962 0.006978736 0.007572742 0.008947503 0.011852319 0.013744888 0.014463745 0.016151264 0.018239242 0.021868311 0.024736870 0.028643074 0.030576097 0.033137114 0.033284881 0.034004441 0.037084155 0.039173047 0.041235588 0.042459758 0.042935638 0.046625727 0.046995641 0.047552124 0.052563378 0.052875668 0.053123236 0.053744597 0.056563988 0.056995157 0.058476012 0.059608643 0.064654855 0.067014947 0.070223123 0.070933062 0.074274359 0.075392724 0.077415068 0.077927844 0.080524012 0.081326578 0.083562048 0.089574523 0.095908233 0.099425478 0.102253561 0.104834683 0.107545734 0.111346045 0.112377259 0.114115753 0.115303614 0.127263860 0.128778856 0.131888824 0.135949828 0.139863303 0.142578499 0.144208080 0.150991217 0.162716547 0.168286125 0.170343594 0.172753068 0.179321281 0.187085344 0.199267292 0.207431404 0.208806243 0.218897952 0.226097418 0.238053450 0.254224858 0.271792383 0.296867103 0.309264002 0.362994804 0.386548444 0.406956664 0.440963931 0.471445140 0.528094532 0.532848335 0.601847820 0.608287272 0.626956022 0.628336247 0.709565665 0.758189841 0.761499043 0.764545824 0.767943722 0.773157796 0.777874294 0.788958838 0.797191535 0.798631981 0.799003446 0.800479280 0.812966341 0.840347854 0.844071603 0.844640961 0.849626870 0.854634459 0.864337761 0.878704283 0.894741503 0.904044895 0.908303476 0.918114540 0.923709336 0.924750113 0.934965610 1.048784337 1.153703689 1.318088878</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51797385" y3="-0.75297817" z3="2.00801073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.0632336" y3="-1.63028469" z3="2.39732697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.75478823" y3="-0.67081982" z3="0.93359984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.92279243" y3="0.1445433" z3="2.51007095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01089606" y3="-0.87241993" z3="2.22893675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50342494" y3="-0.03206247" z3="1.72276089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63820955" y3="-1.79293036" z3="1.74187589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58656309" y3="-0.87580898" z3="3.70029987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.91830688" y3="0.06876814" z3="4.16945886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4831784" y3="-0.87873263" z3="3.75751004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12903679" y3="-2.0630455" z3="4.4910814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.91594589" y3="-3.00991146" z3="3.96194329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23266216" y3="-2.02079502" z3="4.56607587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61154535" y3="-2.24427592" z3="5.89381723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02299605" y3="-1.61099015" z3="7.75668545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56809908" y3="-2.59104761" z3="7.52355678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54810082" y3="-1.76949954" z3="8.71736345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92184045" y3="-0.56473785" z3="7.92378236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37751444" y3="0.42252107" z3="8.13645185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38669998" y3="-0.45169898" z3="6.96293401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06446089" y3="-0.91132583" z3="9.0381043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56371987" y3="-1.86920215" z3="8.79480413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50368782" y3="-1.09192583" z3="9.96961194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12582657" y3="0.15948423" z3="9.30630012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72457199" y3="-0.15153973" z3="10.18130594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62468085" y3="1.10163007" z3="9.59935314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06465755" y3="0.4283381" z3="8.13108695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52889127" y3="0.85275846" z3="7.26438853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85609783" y3="1.14455407" z3="8.41150053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55727113" y3="-0.50275997" z3="7.7967676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91168398" y3="-3.36694861" z3="6.459756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3433559" y3="-3.0666173" z3="7.45834682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00004944" y3="-1.24496661" z3="6.65385449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81460531" y3="-0.29194981" z3="6.15145713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.27319992" y3="1.96776035" z3="6.79229313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.18912287" y3="2.02156313" z3="6.99699345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.61078603" y3="2.97563181" z3="6.49592797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.41865195" y3="1.30406537" z3="5.92339819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.0451132" y3="1.47702692" z3="8.01427742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98703223" y3="2.24504386" z3="8.80570552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.11780736" y3="1.3909968" z3="7.75866223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5691391" y3="0.15468178" z3="8.61649269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13990453" y3="-0.04375313" z3="9.54114751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51416657" y3="0.21860985" z3="8.9324461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79801125" y3="-1.08164005" z3="7.76015504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83339543" y3="-2.21317527" z3="8.33925259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48414104" y3="-0.91079665" z3="6.89841989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.518,-.753,2.008;-6.0632,-1.6303,2.3973;-5.7548,-.6708,.9336;-5.9228,.1445,2.5101;-4.0109,-.8724,2.2289;-3.5034,-.0321,1.7228;-3.6382,-1.7929,1.7419;-3.5866,-.8758,3.7003;-3.9183,.0688,4.1695;-2.4832,-.8787,3.7575;-4.129,-2.063,4.4911;-3.9159,-3.0099,3.9619;-5.2327,-2.0208,4.5661;-3.6115,-2.2443,5.8938;-2.023,-1.611,7.7567;-1.5681,-2.591,7.5236;-2.5481,-1.7695,8.7174;-.9218,-.5647,7.9238;-1.3775,.4225,8.1365;-.3867,-.4517,6.9629;.0645,-.9113,9.0381;.5637,-1.8692,8.7948;-.5037,-1.0919,9.9696;1.1258,.1595,9.3063;1.7246,-.1515,10.1813;.6247,1.1016,9.5994;2.0647,.4283,8.1311;1.5289,.8528,7.2644;2.8561,1.1446,8.4115;2.5573,-.5028,7.7968;-3.9117,-3.3669,6.4598;-4.3434,-3.0666,7.4583;-3,-1.245,6.6539;-2.8146,-.2919,6.1515;-4.2732,1.9678,6.7923;-3.1891,2.0216,6.997;-4.6108,2.9756,6.4959;-4.4187,1.3041,5.9234;-5.0451,1.477,8.0143;-4.987,2.245,8.8057;-6.1178,1.391,7.7587;-4.5691,.1547,8.6165;-5.1399,-.0438,9.5411;-3.5142,.2186,8.9324;-4.798,-1.0816,7.7602;-4.8334,-2.2132,8.3393;-5.4841,-.9108,6.8984;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260744179635</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000251915294 0.000045581265 0.025942194582 0.008384337122</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001786314728 0.001190876485</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094298306 -0.000788554 0.000062081 0.000137068 0.000311205 0.000714090 0.000804585 0.001079376 0.001232701 0.001549882 0.002193842 0.002331207 0.002628426 0.003721922 0.004254869 0.004742559 0.005772519 0.006211429 0.006888137 0.007588289 0.008955343 0.011870994 0.013755862 0.014517579 0.016138177 0.018226627 0.021878142 0.024733053 0.028752570 0.030747997 0.033155174 0.033324040 0.034029966 0.037396220 0.039173126 0.041276500 0.042482771 0.042928072 0.046665580 0.046999660 0.047579826 0.052580855 0.052875713 0.053123403 0.053774611 0.056609784 0.057006193 0.058525401 0.059623429 0.064657507 0.067024432 0.070225298 0.070945924 0.074305504 0.075394072 0.077415895 0.077913674 0.080521433 0.081362214 0.083656067 0.089593318 0.095909719 0.099475913 0.102270161 0.104835740 0.107546428 0.111355509 0.112380402 0.114116718 0.115300846 0.127263442 0.128785300 0.132024755 0.135952493 0.139894017 0.142678223 0.144219129 0.151001615 0.162775133 0.168290028 0.170361672 0.172755351 0.179323504 0.187085614 0.199280888 0.207485076 0.208813396 0.218909311 0.226117282 0.238094699 0.254215966 0.271815740 0.296916309 0.309330822 0.362998453 0.386551234 0.406980709 0.440972156 0.471501427 0.528184767 0.532866383 0.601885054 0.608459714 0.627616373 0.628939076 0.709860154 0.758202974 0.761554827 0.764760863 0.767973787 0.773162133 0.777901718 0.789145836 0.797397271 0.798633732 0.799013813 0.800490114 0.812967081 0.840351710 0.844217014 0.844682614 0.849655613 0.854642350 0.864346671 0.878723627 0.894759656 0.904050844 0.908339284 0.918122346 0.923712361 0.924752782 0.934967666 1.048827095 1.153707453 1.318090461</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.53314036" y3="-0.7610638" z3="2.01001054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.07198352" y3="-1.64001699" z3="2.40417083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77157725" y3="-0.68590158" z3="0.93549216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.94344844" y3="0.13625414" z3="2.50805433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02469535" y3="-0.86807338" z3="2.22976751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52456216" y3="-0.02339993" z3="1.72253985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64430194" y3="-1.78635518" z3="1.74307406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59943585" y3="-0.86716691" z3="3.70078174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.94355429" y3="0.07122512" z3="4.17225608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49654807" y3="-0.85500911" z3="3.7572092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12396934" y3="-2.06428238" z3="4.48831451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.89362257" y3="-3.00655621" z3="3.95608916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22964869" y3="-2.04262682" z3="4.56235412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60537022" y3="-2.24283363" z3="5.89083218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01875294" y3="-1.60874056" z3="7.75389255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56508762" y3="-2.58959125" z3="7.52183653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54553735" y3="-1.76649599" z3="8.71384288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91603916" y3="-0.56462219" z3="7.92345393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37009887" y3="0.42336839" z3="8.13586456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37820265" y3="-0.45189894" z3="6.96406633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06634208" y3="-0.91478622" z3="9.04024188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56642106" y3="-1.87197466" z3="8.79568505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50561735" y3="-1.09859847" z3="9.96883706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12660934" y3="0.15513827" z3="9.31667316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71802498" y3="-0.15616904" z3="10.19662558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62374955" y3="1.09772023" z3="9.60558831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07550406" y3="0.42300096" z3="8.14918305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5463772" y3="0.84259596" z3="7.27596641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.86210513" y3="1.14277316" z3="8.434484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5743419" y3="-0.50772922" z3="7.82270979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90391475" y3="-3.36525248" z3="6.4579877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33831905" y3="-3.06349925" z3="7.45597014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9944222" y3="-1.24240526" z3="6.64997171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80948297" y3="-0.28941117" z3="6.14732449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.27691872" y3="1.96943422" z3="6.78298008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.19157604" y3="2.01975791" z3="6.98156796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.61396002" y3="2.97755807" z3="6.48866448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.42908756" y3="1.30609948" z3="5.91508193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.0437544" y3="1.48025672" z3="8.00901142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98061136" y3="2.24830648" z3="8.80036435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.11752963" y3="1.39534011" z3="7.75911302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56546558" y3="0.15849983" z3="8.60953201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13410128" y3="-0.04073415" z3="9.53511801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51010187" y3="0.22406175" z3="8.92347848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79364776" y3="-1.07850878" z3="7.75373022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.8296103" y3="-2.2095665" z3="8.33415672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47926184" y3="-0.90878347" z3="6.89140178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5331,-.7611,2.01;-6.072,-1.64,2.4042;-5.7716,-.6859,.9355;-5.9434,.1363,2.5081;-4.0247,-.8681,2.2298;-3.5246,-.0234,1.7225;-3.6443,-1.7864,1.7431;-3.5994,-.8672,3.7008;-3.9436,.0712,4.1723;-2.4965,-.855,3.7572;-4.124,-2.0643,4.4883;-3.8936,-3.0066,3.9561;-5.2296,-2.0426,4.5624;-3.6054,-2.2428,5.8908;-2.0188,-1.6087,7.7539;-1.5651,-2.5896,7.5218;-2.5455,-1.7665,8.7138;-.916,-.5646,7.9235;-1.3701,.4234,8.1359;-.3782,-.4519,6.9641;.0663,-.9148,9.0402;.5664,-1.872,8.7957;-.5056,-1.0986,9.9688;1.1266,.1551,9.3167;1.718,-.1562,10.1966;.6237,1.0977,9.6056;2.0755,.423,8.1492;1.5464,.8426,7.276;2.8621,1.1428,8.4345;2.5743,-.5077,7.8227;-3.9039,-3.3653,6.458;-4.3383,-3.0635,7.456;-2.9944,-1.2424,6.65;-2.8095,-.2894,6.1473;-4.2769,1.9694,6.783;-3.1916,2.0198,6.9816;-4.614,2.9776,6.4887;-4.4291,1.3061,5.9151;-5.0438,1.4803,8.009;-4.9806,2.2483,8.8004;-6.1175,1.3953,7.7591;-4.5655,.1585,8.6095;-5.1341,-.0407,9.5351;-3.5101,.2241,8.9235;-4.7936,-1.0785,7.7537;-4.8296,-2.2096,8.3342;-5.4793,-.9088,6.8914;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260736740118</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001719520012 0.000262195079 0.038310848442 0.008444096277</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094297020 -0.000002712 0.000114197 0.000171758 0.000387958 0.000760031 0.000822540 0.001095212 0.001232782 0.001560119 0.002196483 0.002330911 0.002642491 0.003722022 0.004261552 0.004747323 0.005781991 0.006217448 0.006890349 0.007592807 0.008955365 0.011871404 0.013756408 0.014518115 0.016151838 0.018226948 0.021879316 0.024733541 0.028758619 0.030767444 0.033155592 0.033327406 0.034032625 0.037433341 0.039173110 0.041279108 0.042482937 0.042928791 0.046665699 0.046999715 0.047580077 0.052584837 0.052877103 0.053123402 0.053775198 0.056609483 0.057009008 0.058525167 0.059626698 0.064657708 0.067024577 0.070224625 0.070946108 0.074307055 0.075394137 0.077421905 0.077913646 0.080521357 0.081364199 0.083658578 0.089600311 0.095909609 0.099477234 0.102275430 0.104835843 0.107546434 0.111355443 0.112380271 0.114116618 0.115301056 0.127263606 0.128786014 0.132040257 0.135952327 0.139903371 0.142694298 0.144219227 0.151002572 0.162778626 0.168290683 0.170372648 0.172755265 0.179332918 0.187085715 0.199287237 0.207485990 0.208817092 0.218932752 0.226116974 0.238094896 0.254212941 0.271816289 0.296918413 0.309384771 0.363003270 0.386558023 0.406981948 0.440972504 0.471536456 0.528190929 0.532878106 0.601939491 0.608524122 0.627690376 0.629381606 0.710003680 0.758202893 0.761564990 0.764787925 0.767976127 0.773162148 0.777916333 0.789202145 0.797459585 0.798637491 0.799018630 0.800494510 0.812967024 0.840353979 0.844244405 0.844694861 0.849679317 0.854655070 0.864350419 0.878723857 0.894781741 0.904064967 0.908346977 0.918155662 0.923719968 0.924755116 0.934977202 1.048831221 1.153717094 1.318093004</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.53787502" y3="-0.76332247" z3="2.01192934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.07434221" y3="-1.64568103" z3="2.40238432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77872744" y3="-0.68213271" z3="0.93831603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.94887507" y3="0.13022671" z3="2.51620108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0291244" y3="-0.86992773" z3="2.22758287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.53089928" y3="-0.02362914" z3="1.721871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64962926" y3="-1.78569108" z3="1.73676055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60009114" y3="-0.87364872" z3="3.69765439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.94153053" y3="0.06537785" z3="4.17125681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49643099" y3="-0.86385916" z3="3.75099233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12693797" y3="-2.06927425" z3="4.48627893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.9018945" y3="-3.0122944" z3="3.95506439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23087366" y3="-2.04147427" z3="4.56144128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60785986" y3="-2.24742727" z3="5.88883351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01919197" y3="-1.61399241" z3="7.75086461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56172131" y3="-2.5925932" z3="7.51633427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54662041" y3="-1.7761408" z3="8.70974089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92030425" y3="-0.56625141" z3="7.92420445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37816536" y3="0.41982649" z3="8.13773617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38179266" y3="-0.45005246" z3="6.96557515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06242341" y3="-0.91425534" z3="9.04139836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56618801" y3="-1.86930817" z3="8.79617006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50919163" y3="-1.10095106" z3="9.96954953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11861598" y3="0.15901498" z3="9.31929615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71514796" y3="-0.15464919" z3="10.19489345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61276485" y3="1.09773819" z3="9.61554975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06072811" y3="0.4378825" z3="8.14908729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5267344" y3="0.86529093" z3="7.28271486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84831197" y3="1.1553914" z3="8.43633552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55795444" y3="-0.48955383" z3="7.81159433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90830992" y3="-3.36894674" z3="6.4571053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34212834" y3="-3.06569591" z3="7.45430908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99466227" y3="-1.24757115" z3="6.6467563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80776184" y3="-0.29548729" z3="6.14310169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.24776435" y3="1.97271407" z3="6.79083587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.16460534" y3="2.02108705" z3="7.00241253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.57872707" y3="2.98324059" z3="6.49574579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.39077671" y3="1.31280154" z3="5.91874184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.02940113" y3="1.48145561" z3="8.00678948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97387335" y3="2.24734065" z3="8.80036997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.10090609" y3="1.39983985" z3="7.74397417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5626568" y3="0.1560997" z3="8.60978573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13906893" y3="-0.04004293" z3="9.53168695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50870984" y3="0.21379426" z3="8.93122527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79388698" y3="-1.0790968" z3="7.75268005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83251304" y3="-2.21036938" z3="8.33205317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47852225" y3="-0.9064648" z3="6.89016697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5379,-.7633,2.0119;-6.0743,-1.6457,2.4024;-5.7787,-.6821,.9383;-5.9489,.1302,2.5162;-4.0291,-.8699,2.2276;-3.5309,-.0236,1.7219;-3.6496,-1.7857,1.7368;-3.6001,-.8736,3.6977;-3.9415,.0654,4.1713;-2.4964,-.8639,3.751;-4.1269,-2.0693,4.4863;-3.9019,-3.0123,3.9551;-5.2309,-2.0415,4.5614;-3.6079,-2.2474,5.8888;-2.0192,-1.614,7.7509;-1.5617,-2.5926,7.5163;-2.5466,-1.7761,8.7097;-.9203,-.5663,7.9242;-1.3782,.4198,8.1377;-.3818,-.4501,6.9656;.0624,-.9143,9.0414;.5662,-1.8693,8.7962;-.5092,-1.101,9.9695;1.1186,.159,9.3193;1.7151,-.1546,10.1949;.6128,1.0977,9.6155;2.0607,.4379,8.1491;1.5267,.8653,7.2827;2.8483,1.1554,8.4363;2.558,-.4896,7.8116;-3.9083,-3.3689,6.4571;-4.3421,-3.0657,7.4543;-2.9947,-1.2476,6.6468;-2.8078,-.2955,6.1431;-4.2478,1.9727,6.7908;-3.1646,2.0211,7.0024;-4.5787,2.9832,6.4957;-4.3908,1.3128,5.9187;-5.0294,1.4815,8.0068;-4.9739,2.2473,8.8004;-6.1009,1.3998,7.744;-4.5627,.1561,8.6098;-5.1391,-.04,9.5317;-3.5087,.2138,8.9312;-4.7939,-1.0791,7.7527;-4.8325,-2.2104,8.3321;-5.4785,-.9065,6.8902;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260743835116</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000504496681 0.000095074121 0.032940252207 0.008540763870</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094299432 -0.000041154 0.000077169 0.000113763 0.000310287 0.000636470 0.000770012 0.001102583 0.001235822 0.001573594 0.002197877 0.002290870 0.002631716 0.003711472 0.004248211 0.004723362 0.005784437 0.006213100 0.006879269 0.007597198 0.008952006 0.011870032 0.013754639 0.014509913 0.016171761 0.018224360 0.021878876 0.024734152 0.028758683 0.030770726 0.033157375 0.033328870 0.034033825 0.037446643 0.039173128 0.041279878 0.042482444 0.042928530 0.046681966 0.046999826 0.047581167 0.052579043 0.052874484 0.053124132 0.053777532 0.056600058 0.057009930 0.058511196 0.059636949 0.064655093 0.067027488 0.070222688 0.070944171 0.074309119 0.075394119 0.077426933 0.077913632 0.080518836 0.081360682 0.083655667 0.089601058 0.095910063 0.099473269 0.102276341 0.104835487 0.107544907 0.111353544 0.112377974 0.114116846 0.115293930 0.127262915 0.128782324 0.132040985 0.135952056 0.139907880 0.142690759 0.144220771 0.151002991 0.162778241 0.168290248 0.170368788 0.172753987 0.179334256 0.187085346 0.199284697 0.207503156 0.208802539 0.218916123 0.226104915 0.238079933 0.254196699 0.271826079 0.296911218 0.309388687 0.363007768 0.386563748 0.406976606 0.440970686 0.471536704 0.528178644 0.532867412 0.601948459 0.608530251 0.627689591 0.629425921 0.710011048 0.758203629 0.761545776 0.764767086 0.767975814 0.773161075 0.777917891 0.789200871 0.797461929 0.798636295 0.799020791 0.800494291 0.812964682 0.840353014 0.844232582 0.844688693 0.849671715 0.854632781 0.864322554 0.878721314 0.894774045 0.904070192 0.908346142 0.918121015 0.923707549 0.924759311 0.934982011 1.048828669 1.153716304 1.318092016</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.54169638" y3="-0.77865506" z3="2.0082491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06795744" y3="-1.67098456" z3="2.38992754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77926757" y3="-0.6926545" z3="0.93431693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.96663161" y3="0.10563709" z3="2.51779619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03231684" y3="-0.86639814" z3="2.22890303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.54318006" y3="-0.01179816" z3="1.72837684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63919655" y3="-1.77541498" z3="1.73601037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60820015" y3="-0.86982064" z3="3.70036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.95917673" y3="0.06439233" z3="4.17568935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50525786" y3="-0.85055287" z3="3.757249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12590679" y3="-2.07269382" z3="4.48353807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.88766549" y3="-3.01197201" z3="3.95002449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23117709" y3="-2.05864219" z3="4.55471221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61008281" y3="-2.25003317" z3="5.88729558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02188215" y3="-1.61728849" z3="7.75016418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56339727" y3="-2.59539164" z3="7.51564453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55012654" y3="-1.78017016" z3="8.70841544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92418067" y3="-0.56859314" z3="7.92424731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38319218" y3="0.41673832" z3="8.13855584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38629351" y3="-0.45096422" z3="6.96548738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05972733" y3="-0.9159465" z3="9.04047319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56577054" y3="-1.86935598" z3="8.79349714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.51099867" y3="-1.10542564" z3="9.96866361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11333929" y3="0.15979968" z3="9.31929902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71308652" y3="-0.15442822" z3="10.19260177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60510642" y3="1.09597893" z3="9.61957756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05187703" y3="0.44524218" z3="8.14763231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51411457" y3="0.87428362" z3="7.28429897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83843469" y3="1.16389999" z3="8.43573006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55094968" y3="-0.47964936" z3="7.80511469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9131506" y3="-3.37058662" z3="6.45593274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34821711" y3="-3.06581393" z3="7.45162899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99634457" y3="-1.25060161" z3="6.64527837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80697231" y3="-0.29959955" z3="6.14065029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.22265662" y3="1.98057848" z3="6.80149136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.14099423" y3="2.02107229" z3="7.02237765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.54578681" y3="2.99477966" z3="6.51038106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.36240059" y3="1.32728405" z3="5.92383878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.01738745" y3="1.48608202" z3="8.00734686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.96552572" y3="2.24806479" z3="8.80524364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.08680729" y3="1.41036681" z3="7.73464286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56128809" y3="0.1561926" z3="8.60875492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14258811" y3="-0.03851658" z3="9.5275593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5088716" y3="0.20748665" z3="8.93494155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79554026" y3="-1.07702489" z3="7.74931237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83885001" y3="-2.20869975" z3="8.32780809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47872439" y3="-0.90086584" z3="6.88631133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5417,-.7787,2.0082;-6.068,-1.671,2.3899;-5.7793,-.6927,.9343;-5.9666,.1056,2.5178;-4.0323,-.8664,2.2289;-3.5432,-.0118,1.7284;-3.6392,-1.7754,1.736;-3.6082,-.8698,3.7004;-3.9592,.0644,4.1757;-2.5053,-.8506,3.7572;-4.1259,-2.0727,4.4835;-3.8877,-3.012,3.95;-5.2312,-2.0586,4.5547;-3.6101,-2.25,5.8873;-2.0219,-1.6173,7.7502;-1.5634,-2.5954,7.5156;-2.5501,-1.7802,8.7084;-.9242,-.5686,7.9242;-1.3832,.4167,8.1386;-.3863,-.451,6.9655;.0597,-.9159,9.0405;.5658,-1.8694,8.7935;-.511,-1.1054,9.9687;1.1133,.1598,9.3193;1.7131,-.1544,10.1926;.6051,1.096,9.6196;2.0519,.4452,8.1476;1.5141,.8743,7.2843;2.8384,1.1639,8.4357;2.5509,-.4796,7.8051;-3.9132,-3.3706,6.4559;-4.3482,-3.0658,7.4516;-2.9963,-1.2506,6.6453;-2.807,-.2996,6.1407;-4.2227,1.9806,6.8015;-3.141,2.0211,7.0224;-4.5458,2.9948,6.5104;-4.3624,1.3273,5.9238;-5.0174,1.4861,8.0073;-4.9655,2.2481,8.8052;-6.0868,1.4104,7.7346;-4.5613,.1562,8.6088;-5.1426,-.0385,9.5276;-3.5089,.2075,8.9349;-4.7955,-1.077,7.7493;-4.8389,-2.2087,8.3278;-5.4787,-.9009,6.8863;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260741989037</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000680192909 0.000137795352 0.029080763604 0.008456137916</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094300666 0.000005811 0.000024402 0.000085476 0.000342426 0.000644421 0.000770751 0.001106187 0.001241677 0.001587524 0.002197878 0.002280707 0.002639710 0.003706769 0.004249340 0.004691747 0.005781643 0.006233226 0.006845461 0.007586018 0.008936013 0.011871561 0.013758074 0.014511692 0.016172718 0.018220583 0.021882488 0.024733668 0.028763762 0.030782912 0.033157409 0.033325848 0.034031319 0.037469038 0.039173192 0.041280879 0.042481789 0.042931210 0.046692889 0.047001441 0.047580851 0.052578318 0.052873995 0.053124846 0.053777440 0.056600310 0.057000611 0.058507070 0.059629583 0.064655436 0.067027445 0.070221911 0.070942290 0.074324494 0.075394309 0.077426438 0.077913134 0.080519180 0.081362973 0.083654969 0.089598948 0.095910505 0.099473235 0.102278997 0.104835414 0.107544904 0.111352893 0.112377781 0.114118418 0.115294229 0.127262343 0.128782539 0.132042328 0.135952207 0.139908096 0.142690748 0.144220623 0.151002894 0.162779269 0.168297426 0.170366403 0.172754017 0.179343337 0.187086889 0.199285959 0.207506834 0.208799729 0.218911124 0.226109290 0.238063323 0.254185161 0.271825569 0.296916923 0.309398489 0.363006701 0.386566250 0.406992711 0.440973171 0.471555644 0.528193806 0.532874951 0.601948669 0.608530933 0.627696000 0.629475971 0.710043212 0.758203426 0.761548128 0.764801169 0.767975869 0.773161072 0.777920119 0.789209942 0.797462746 0.798638875 0.799032941 0.800498428 0.812966038 0.840353427 0.844236288 0.844694010 0.849674586 0.854631544 0.864320925 0.878721560 0.894776954 0.904067287 0.908345939 0.918120902 0.923707395 0.924757811 0.934983967 1.048829198 1.153717660 1.318091777</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.53091544" y3="-0.76538588" z3="2.00733218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06885453" y3="-1.64754172" z3="2.39573453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.76847176" y3="-0.68380714" z3="0.93300536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.94302413" y3="0.12812039" z3="2.51057203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02281137" y3="-0.8723763" z3="2.22775569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52270288" y3="-0.02675797" z3="1.72276624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64219364" y3="-1.78889531" z3="1.73909485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59801962" y3="-0.87461883" z3="3.69904293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93745815" y3="0.06604123" z3="4.17019583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49476987" y3="-0.86843354" z3="3.75561889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13009136" y3="-2.06772776" z3="4.48776318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90755304" y3="-3.01183089" z3="3.95698563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23439448" y3="-2.03661762" z3="4.56217076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61216909" y3="-2.24724668" z3="5.89053118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02173757" y3="-1.61577008" z3="7.75204294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56473659" y3="-2.59442043" z3="7.51682985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54843684" y3="-1.77793364" z3="8.71132287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92250813" y3="-0.5682452" z3="7.92425679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37997265" y3="0.41732613" z3="8.14087356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38688427" y3="-0.45009491" z3="6.96423949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06386287" y3="-0.9179735" z3="9.03758908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56924609" y3="-1.87084709" z3="8.78743827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50468199" y3="-1.10944773" z3="9.96665134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11812258" y3="0.15702297" z3="9.31637952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71993827" y3="-0.15942803" z3="10.18737023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61072767" y3="1.09238953" z3="9.62019983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05357717" y3="0.4454127" z3="8.14315947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51374083" y3="0.87640648" z3="7.28218807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84070619" y3="1.16342062" z3="8.43078779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55173126" y3="-0.47851403" z3="7.7973962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91438619" y3="-3.36842654" z3="6.45832853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34685254" y3="-3.06512795" z3="7.45576284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99782416" y3="-1.24838854" z3="6.64879799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80982235" y3="-0.29665548" z3="6.14500613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.24527458" y3="1.97315723" z3="6.79451102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.16188261" y3="2.01914277" z3="7.00518753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.57486758" y3="2.98416356" z3="6.4999923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.39033217" y3="1.31366984" z3="5.9224821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.02697634" y3="1.48315976" z3="8.01065899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.96906254" y3="2.24872729" z3="8.80447967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.0986694" y3="1.40394245" z3="7.74885227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56224326" y3="0.15678345" z3="8.61272252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13827795" y3="-0.03876039" z3="9.53477211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5082899" y3="0.21293135" z3="8.93347443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79563128" y3="-1.07789544" z3="7.75529765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83569302" y3="-2.2093159" z3="8.3343934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48066367" y3="-0.90399593" z3="6.89333779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5309,-.7654,2.0073;-6.0689,-1.6475,2.3957;-5.7685,-.6838,.933;-5.943,.1281,2.5106;-4.0228,-.8724,2.2278;-3.5227,-.0268,1.7228;-3.6422,-1.7889,1.7391;-3.598,-.8746,3.699;-3.9375,.066,4.1702;-2.4948,-.8684,3.7556;-4.1301,-2.0677,4.4878;-3.9076,-3.0118,3.957;-5.2344,-2.0366,4.5622;-3.6122,-2.2472,5.8905;-2.0217,-1.6158,7.752;-1.5647,-2.5944,7.5168;-2.5484,-1.7779,8.7113;-.9225,-.5682,7.9243;-1.38,.4173,8.1409;-.3869,-.4501,6.9642;.0639,-.918,9.0376;.5692,-1.8708,8.7874;-.5047,-1.1094,9.9667;1.1181,.157,9.3164;1.7199,-.1594,10.1874;.6107,1.0924,9.6202;2.0536,.4454,8.1432;1.5137,.8764,7.2822;2.8407,1.1634,8.4308;2.5517,-.4785,7.7974;-3.9144,-3.3684,6.4583;-4.3469,-3.0651,7.4558;-2.9978,-1.2484,6.6488;-2.8098,-.2967,6.145;-4.2453,1.9732,6.7945;-3.1619,2.0191,7.0052;-4.5749,2.9842,6.5;-4.3903,1.3137,5.9225;-5.027,1.4832,8.0107;-4.9691,2.2487,8.8045;-6.0987,1.4039,7.7489;-4.5622,.1568,8.6127;-5.1383,-.0388,9.5348;-3.5083,.2129,8.9335;-4.7956,-1.0779,7.7553;-4.8357,-2.2093,8.3344;-5.4807,-.904,6.8933;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260744716456</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000209988247 0.000034178189 0.009089842750 0.002776739523</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002142977074 0.001428651382</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094302575 0.000045599 0.000062413 0.000111035 0.000318675 0.000652773 0.000764134 0.001114601 0.001246312 0.001588200 0.002207385 0.002248496 0.002639818 0.003692749 0.004248190 0.004620991 0.005766805 0.006234006 0.006812187 0.007576917 0.008924237 0.011872978 0.013759382 0.014511858 0.016166841 0.018217364 0.021884303 0.024733121 0.028765130 0.030787115 0.033159905 0.033328052 0.034031056 0.037476844 0.039173150 0.041280004 0.042481967 0.042932618 0.046703908 0.047001982 0.047582133 0.052578675 0.052875528 0.053125137 0.053779823 0.056598800 0.056998615 0.058502972 0.059636845 0.064655362 0.067030313 0.070221802 0.070940784 0.074343847 0.075394589 0.077428348 0.077914770 0.080520914 0.081366237 0.083654352 0.089600049 0.095910821 0.099471890 0.102280336 0.104835996 0.107545404 0.111353785 0.112378618 0.114120054 0.115294664 0.127262908 0.128783360 0.132041532 0.135952531 0.139911174 0.142691506 0.144222514 0.151003650 0.162780152 0.168307000 0.170366716 0.172754297 0.179354086 0.187090284 0.199287160 0.207522144 0.208798960 0.218917032 0.226130446 0.238057615 0.254189186 0.271832582 0.296927716 0.309397710 0.363007786 0.386573023 0.407011259 0.440975001 0.471559709 0.528206690 0.532878067 0.601952841 0.608542149 0.627728577 0.629499384 0.710043271 0.758203372 0.761553296 0.764809739 0.767976150 0.773161147 0.777921166 0.789225723 0.797468754 0.798640856 0.799058169 0.800506099 0.812966836 0.840353968 0.844249792 0.844703532 0.849672267 0.854635311 0.864326238 0.878723896 0.894784152 0.904066970 0.908348942 0.918128780 0.923710490 0.924762014 0.934985590 1.048829929 1.153718652 1.318092350</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52634137" y3="-0.76464631" z3="2.0061352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06513983" y3="-1.64641115" z3="2.39452795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.76250288" y3="-0.68380821" z3="0.93148213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.93879257" y3="0.12945124" z3="2.50828189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0186373" y3="-0.87236812" z3="2.22841479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51728432" y3="-0.02751009" z3="1.72359769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63813177" y3="-1.78938886" z3="1.74071058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59564161" y3="-0.87413358" z3="3.70017365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93495344" y3="0.06718366" z3="4.17042824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.492333" y3="-0.86870084" z3="3.75795577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12970214" y3="-2.06629868" z3="4.48910651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90843374" y3="-3.01093495" z3="3.95888555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23388816" y3="-2.03335096" z3="4.56306896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61237131" y3="-2.2457552" z3="5.89210204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02279697" y3="-1.61368269" z3="7.75403765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56743444" y3="-2.5933136" z3="7.52003448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54891261" y3="-1.77363789" z3="8.71391039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92195394" y3="-0.56763252" z3="7.92404719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37779705" y3="0.41859558" z3="8.14098308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38763655" y3="-0.45058907" z3="6.96323531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06555367" y3="-0.91849734" z3="9.03601348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56929708" y3="-1.87207893" z3="8.78514856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50198984" y3="-1.10921232" z3="9.96588531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12173613" y3="0.15510751" z3="9.31336354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72396035" y3="-0.16193253" z3="10.18382581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61606976" y3="1.09132545" z3="9.61746443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05650194" y3="0.44174566" z3="8.13910704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.51643266" y3="0.87299459" z3="7.27846403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84488085" y3="1.15893144" z3="8.42569314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55312843" y3="-0.4829973" z3="7.79325664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91402219" y3="-3.36732316" z3="6.45955194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34641987" y3="-3.06477307" z3="7.45716398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99900192" y3="-1.24658721" z3="6.65080895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81178171" y3="-0.29446204" z3="6.14740187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.25300367" y3="1.97339612" z3="6.79484913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.16972425" y3="2.02098345" z3="7.00513966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.58395742" y3="2.98395939" z3="6.50052021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.39741693" y3="1.313743" z3="5.92273026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.03353194" y3="1.48215721" z3="8.01136692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.97762284" y3="2.24817215" z3="8.80492981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.10509785" y3="1.40000166" z3="7.749521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56521474" y3="0.15729731" z3="8.61382882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13963498" y3="-0.03902691" z3="9.53673012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51088944" y3="0.21606364" z3="8.93309034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79706226" y3="-1.0780762" z3="7.75703395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83573359" y3="-2.20935328" z3="8.33636803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48225448" y3="-0.90528877" z3="6.89497583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5263,-.7646,2.0061;-6.0651,-1.6464,2.3945;-5.7625,-.6838,.9315;-5.9388,.1295,2.5083;-4.0186,-.8724,2.2284;-3.5173,-.0275,1.7236;-3.6381,-1.7894,1.7407;-3.5956,-.8741,3.7002;-3.935,.0672,4.1704;-2.4923,-.8687,3.758;-4.1297,-2.0663,4.4891;-3.9084,-3.0109,3.9589;-5.2339,-2.0334,4.5631;-3.6124,-2.2458,5.8921;-2.0228,-1.6137,7.754;-1.5674,-2.5933,7.52;-2.5489,-1.7736,8.7139;-.922,-.5676,7.924;-1.3778,.4186,8.141;-.3876,-.4506,6.9632;.0656,-.9185,9.036;.5693,-1.8721,8.7851;-.502,-1.1092,9.9659;1.1217,.1551,9.3134;1.724,-.1619,10.1838;.6161,1.0913,9.6175;2.0565,.4417,8.1391;1.5164,.873,7.2785;2.8449,1.1589,8.4257;2.5531,-.483,7.7933;-3.914,-3.3673,6.4596;-4.3464,-3.0648,7.4572;-2.999,-1.2466,6.6508;-2.8118,-.2945,6.1474;-4.253,1.9734,6.7948;-3.1697,2.021,7.0051;-4.584,2.984,6.5005;-4.3974,1.3137,5.9227;-5.0335,1.4822,8.0114;-4.9776,2.2482,8.8049;-6.1051,1.4,7.7495;-4.5652,.1573,8.6138;-5.1396,-.039,9.5367;-3.5109,.2161,8.9331;-4.7971,-1.0781,7.757;-4.8357,-2.2094,8.3364;-5.4823,-.9053,6.895;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260744918714</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000112853543 0.000030917196 0.014841021601 0.003970652759</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003987468974 0.002658312649</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094302471 0.000008814 0.000061919 0.000114585 0.000333938 0.000649025 0.000766872 0.001128759 0.001264707 0.001586410 0.002205667 0.002243313 0.002631853 0.003691088 0.004246144 0.004609053 0.005760575 0.006232041 0.006814961 0.007577910 0.008923972 0.011873363 0.013759266 0.014512104 0.016166566 0.018215489 0.021884946 0.024732735 0.028764709 0.030786877 0.033160929 0.033328082 0.034029974 0.037476050 0.039173139 0.041279303 0.042482514 0.042933047 0.046708615 0.047002433 0.047582535 0.052580923 0.052876823 0.053125243 0.053781190 0.056598088 0.056999043 0.058502992 0.059642436 0.064657907 0.067031826 0.070219949 0.070933973 0.074349729 0.075394702 0.077428908 0.077916031 0.080521465 0.081366016 0.083655010 0.089601638 0.095910880 0.099471770 0.102280455 0.104836342 0.107546085 0.111353331 0.112379192 0.114120688 0.115296524 0.127261479 0.128785035 0.132040737 0.135952875 0.139912160 0.142688446 0.144223159 0.151004566 0.162779712 0.168306170 0.170366829 0.172754373 0.179356820 0.187088940 0.199289540 0.207526667 0.208798833 0.218893757 0.226138535 0.238042203 0.254180180 0.271833843 0.296933505 0.309389369 0.363008449 0.386574179 0.407020836 0.440975430 0.471560639 0.528201926 0.532877248 0.601954903 0.608550907 0.627736350 0.629509838 0.710032789 0.758203261 0.761558536 0.764812713 0.767976079 0.773161535 0.777921434 0.789233743 0.797467485 0.798640991 0.799060118 0.800507086 0.812966896 0.840354265 0.844253326 0.844706371 0.849662174 0.854637182 0.864323797 0.878726287 0.894784283 0.904067083 0.908348992 0.918130991 0.923711115 0.924760661 0.934986871 1.048829614 1.153718784 1.318092836</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52081887" y3="-0.76162256" z3="2.00554598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06144409" y3="-1.64233764" z3="2.39341047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.75581052" y3="-0.68048138" z3="0.93067546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.93215456" y3="0.13314422" z3="2.50710236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01347058" y3="-0.87145461" z3="2.22946032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51048994" y3="-0.0273149" z3="1.72486395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63363094" y3="-1.78923263" z3="1.74252833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59202661" y3="-0.87310163" z3="3.70163625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93022903" y3="0.06892851" z3="4.17099093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48890115" y3="-0.86943529" z3="3.76072032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12856695" y3="-2.06419662" z3="4.49046912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90836251" y3="-3.00925672" z3="3.96059842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23276114" y3="-2.02953368" z3="4.56372287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61215496" y3="-2.24410609" z3="5.89372568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02347652" y3="-1.61176485" z3="7.75629816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56842093" y3="-2.59163872" z3="7.52219797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54921521" y3="-1.77144988" z3="8.7165919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92216314" y3="-0.56579374" z3="7.92520785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37751037" y3="0.42074743" z3="8.14208253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38843258" y3="-0.44938667" z3="6.96389312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06612347" y3="-0.91640574" z3="9.03654128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56684603" y3="-1.87199133" z3="8.7874492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50039077" y3="-1.10306863" z3="9.96775796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12579498" y3="0.15481501" z3="9.30916361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72786395" y3="-0.16114311" z3="10.18008816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62340946" y3="1.0936452" z3="9.61043034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06026577" y3="0.43430184" z3="8.13312004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52097022" y3="0.86466471" z3="7.27156975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85144433" y3="1.14948691" z3="8.41645105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55316486" y3="-0.49330576" z3="7.78995004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91313599" y3="-3.36620764" z3="6.4603793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34517686" y3="-3.06486349" z3="7.45842259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00007561" y3="-1.24482481" z3="6.65334216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81366916" y3="-0.29219556" z3="6.15058832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.26467526" y3="1.97111287" z3="6.79327149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.18088146" y3="2.02143626" z3="7.00095202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59879844" y3="2.98031918" z3="6.4976732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.4095575" y3="1.3092281" z3="5.92305077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.04084531" y3="1.48050348" z3="8.01261149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98367644" y3="2.24786929" z3="8.80473127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.11295159" y3="1.39626413" z3="7.75422889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56822896" y3="0.15714824" z3="8.61531133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14057606" y3="-0.04018058" z3="9.53918973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51360015" y3="0.2191759" z3="8.93268422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79817383" y3="-1.07909094" z3="7.75906185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83506213" y3="-2.21041809" z3="8.33852573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.483851" y3="-0.90765069" z3="6.89708408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5208,-.7616,2.0055;-6.0614,-1.6423,2.3934;-5.7558,-.6805,.9307;-5.9322,.1331,2.5071;-4.0135,-.8715,2.2295;-3.5105,-.0273,1.7249;-3.6336,-1.7892,1.7425;-3.592,-.8731,3.7016;-3.9302,.0689,4.171;-2.4889,-.8694,3.7607;-4.1286,-2.0642,4.4905;-3.9084,-3.0093,3.9606;-5.2328,-2.0295,4.5637;-3.6122,-2.2441,5.8937;-2.0235,-1.6118,7.7563;-1.5684,-2.5916,7.5222;-2.5492,-1.7714,8.7166;-.9222,-.5658,7.9252;-1.3775,.4207,8.1421;-.3884,-.4494,6.9639;.0661,-.9164,9.0365;.5668,-1.872,8.7874;-.5004,-1.1031,9.9678;1.1258,.1548,9.3092;1.7279,-.1611,10.1801;.6234,1.0936,9.6104;2.0603,.4343,8.1331;1.521,.8647,7.2716;2.8514,1.1495,8.4165;2.5532,-.4933,7.79;-3.9131,-3.3662,6.4604;-4.3452,-3.0649,7.4584;-3.0001,-1.2448,6.6533;-2.8137,-.2922,6.1506;-4.2647,1.9711,6.7933;-3.1809,2.0214,7.001;-4.5988,2.9803,6.4977;-4.4096,1.3092,5.9231;-5.0408,1.4805,8.0126;-4.9837,2.2479,8.8047;-6.113,1.3963,7.7542;-4.5682,.1571,8.6153;-5.1406,-.0402,9.5392;-3.5136,.2192,8.9327;-4.7982,-1.0791,7.7591;-4.8351,-2.2104,8.3385;-5.4839,-.9077,6.8971;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260744804255</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000185155929 0.000040824408 0.016813586404 0.005183507178</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002430383967 0.001620255978</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094304733 -0.000021017 0.000056061 0.000122133 0.000320125 0.000644890 0.000766411 0.001145278 0.001290321 0.001592888 0.002206743 0.002239098 0.002622001 0.003689737 0.004245926 0.004596388 0.005751050 0.006220454 0.006814530 0.007576586 0.008922673 0.011874595 0.013759743 0.014516761 0.016170095 0.018215297 0.021886078 0.024732355 0.028768979 0.030799242 0.033163015 0.033331275 0.034041954 0.037506502 0.039173161 0.041281458 0.042483287 0.042933416 0.046710771 0.047002997 0.047580852 0.052580825 0.052878891 0.053125237 0.053783542 0.056597222 0.057001392 0.058503958 0.059648992 0.064664583 0.067032547 0.070218498 0.070933268 0.074352374 0.075394953 0.077430350 0.077915716 0.080522928 0.081366780 0.083654738 0.089605726 0.095910919 0.099472747 0.102281903 0.104836578 0.107546259 0.111353646 0.112379851 0.114121377 0.115296238 0.127261804 0.128787923 0.132045975 0.135953064 0.139915811 0.142694693 0.144224801 0.151006092 0.162783886 0.168307228 0.170371031 0.172754544 0.179362785 0.187088277 0.199304611 0.207529857 0.208803762 0.218896692 0.226146725 0.238041223 0.254180926 0.271836066 0.296942137 0.309404800 0.363013572 0.386576589 0.407028369 0.440976311 0.471568482 0.528202629 0.532880113 0.601966770 0.608569688 0.627755445 0.629605325 0.710060402 0.758203280 0.761563436 0.764822346 0.767976256 0.773162740 0.777923836 0.789242945 0.797481467 0.798642885 0.799063736 0.800509549 0.812967357 0.840354906 0.844254618 0.844708762 0.849666410 0.854646740 0.864325422 0.878729510 0.894786831 0.904070209 0.908351221 0.918137431 0.923711992 0.924763168 0.934990047 1.048829881 1.153720218 1.318093453</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51319432" y3="-0.76238222" z3="2.00381676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.052421" y3="-1.64536021" z3="2.38903296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.74532057" y3="-0.68033595" z3="0.9283582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.9286558" y3="0.13058747" z3="2.50565331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00628712" y3="-0.86889994" z3="2.23169714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.50370268" y3="-0.0235836" z3="1.72893889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62322093" y3="-1.78547709" z3="1.74523166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58889162" y3="-0.87054091" z3="3.70504029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.93021727" y3="0.07077988" z3="4.17387251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48575969" y3="-0.86473326" z3="3.76693586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12549016" y3="-2.06274789" z3="4.49231968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90263361" y3="-3.00742563" z3="3.96279199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.22994061" y3="-2.02979752" z3="4.56308101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61178975" y3="-2.24200597" z3="5.896659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02637781" y3="-1.60823195" z3="7.7614128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57515568" y3="-2.5904936" z3="7.53111387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.55136862" y3="-1.76198239" z3="8.72270987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92153023" y3="-0.56570563" z3="7.92506081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37343777" y3="0.42249331" z3="8.141064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39026241" y3="-0.45298197" z3="6.96218489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06872043" y3="-0.91723269" z3="9.03438159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56612704" y3="-1.87469287" z3="8.78539358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49597363" y3="-1.10085602" z3="9.96746867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1322358" y3="0.15160578" z3="9.30253735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73550319" y3="-0.16438561" z3="10.17269487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63316049" y3="1.09252368" z3="9.60333196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.065003" y3="0.42624931" z3="8.12364434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.5247101" y3="0.85598956" z3="7.26236068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8586258" y3="1.14035664" z3="8.40384116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55515601" y3="-0.50339956" z3="7.78117988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91250495" y3="-3.36462157" z3="6.46263441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34529742" y3="-3.06432069" z3="7.46042198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00228775" y3="-1.24210606" z3="6.6575341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81661776" y3="-0.28893346" z3="6.1554523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.27572309" y3="1.97326815" z3="6.79511291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.19280254" y3="2.028949" z3="7.00490462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.61381678" y3="2.98072782" z3="6.4985729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.41577246" y3="1.31056383" z3="5.92454318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.05218663" y3="1.47917125" z3="8.01314753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.00049002" y3="2.24673483" z3="8.80558741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.12348843" y3="1.38958797" z3="7.75230695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.57445825" y3="0.1581309" z3="8.61667545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1453388" y3="-0.04061709" z3="9.54130686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51947293" y3="0.22406796" z3="8.93297924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80138656" y3="-1.07915225" z3="7.76108443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83689031" y3="-2.21022426" z3="8.34093179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48655993" y3="-0.9092222" z3="6.8983462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5132,-.7624,2.0038;-6.0524,-1.6454,2.389;-5.7453,-.6803,.9284;-5.9287,.1306,2.5057;-4.0063,-.8689,2.2317;-3.5037,-.0236,1.7289;-3.6232,-1.7855,1.7452;-3.5889,-.8705,3.705;-3.9302,.0708,4.1739;-2.4858,-.8647,3.7669;-4.1255,-2.0627,4.4923;-3.9026,-3.0074,3.9628;-5.2299,-2.0298,4.5631;-3.6118,-2.242,5.8967;-2.0264,-1.6082,7.7614;-1.5752,-2.5905,7.5311;-2.5514,-1.762,8.7227;-.9215,-.5657,7.9251;-1.3734,.4225,8.1411;-.3903,-.453,6.9622;.0687,-.9172,9.0344;.5661,-1.8747,8.7854;-.496,-1.1009,9.9675;1.1322,.1516,9.3025;1.7355,-.1644,10.1727;.6332,1.0925,9.6033;2.065,.4262,8.1236;1.5247,.856,7.2624;2.8586,1.1404,8.4038;2.5552,-.5034,7.7812;-3.9125,-3.3646,6.4626;-4.3453,-3.0643,7.4604;-3.0023,-1.2421,6.6575;-2.8166,-.2889,6.1555;-4.2757,1.9733,6.7951;-3.1928,2.0289,7.0049;-4.6138,2.9807,6.4986;-4.4158,1.3106,5.9245;-5.0522,1.4792,8.0131;-5.0005,2.2467,8.8056;-6.1235,1.3896,7.7523;-4.5745,.1581,8.6167;-5.1453,-.0406,9.5413;-3.5195,.2241,8.933;-4.8014,-1.0792,7.7611;-4.8369,-2.2102,8.3409;-5.4866,-.9092,6.8983;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260743623071</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000296772141 0.000079668527 0.018937142989 0.007426547052</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001516314834 0.001010876556</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094305101 -0.000006150 0.000047692 0.000117729 0.000293816 0.000651705 0.000769303 0.001160518 0.001342709 0.001594122 0.002214403 0.002238804 0.002624731 0.003690183 0.004245135 0.004595838 0.005752390 0.006220036 0.006809221 0.007579389 0.008922323 0.011874912 0.013761461 0.014520100 0.016170519 0.018215513 0.021886650 0.024732318 0.028768966 0.030800724 0.033166577 0.033335742 0.034050642 0.037519845 0.039173195 0.041281776 0.042485014 0.042933420 0.046710224 0.047002992 0.047579997 0.052581555 0.052881742 0.053125326 0.053783512 0.056597307 0.057002235 0.058504219 0.059653218 0.064675952 0.067032554 0.070218123 0.070932871 0.074353847 0.075395114 0.077430644 0.077917721 0.080524749 0.081367067 0.083654824 0.089607380 0.095911133 0.099472971 0.102282308 0.104836863 0.107546592 0.111354918 0.112380285 0.114122668 0.115296471 0.127262017 0.128792201 0.132047105 0.135953431 0.139919548 0.142697918 0.144232857 0.151008363 0.162790163 0.168316264 0.170374275 0.172755591 0.179363409 0.187088447 0.199325464 0.207531602 0.208820920 0.218898187 0.226155241 0.238041556 0.254182143 0.271836541 0.296953958 0.309415732 0.363017219 0.386586175 0.407030038 0.440976980 0.471573370 0.528206984 0.532883911 0.601969792 0.608598139 0.627771859 0.629675855 0.710065005 0.758203606 0.761572477 0.764825997 0.767976528 0.773166631 0.777924504 0.789246264 0.797485918 0.798643630 0.799065449 0.800510115 0.812967775 0.840355360 0.844254621 0.844717851 0.849666572 0.854669244 0.864327727 0.878734434 0.894791111 0.904076254 0.908354999 0.918138268 0.923713632 0.924771209 0.934993102 1.048830563 1.153720948 1.318093646</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52396275" y3="-0.75691357" z3="2.00876789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06697829" y3="-1.63571571" z3="2.39804188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.76159574" y3="-0.67457865" z3="0.93455125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.9305189" y3="0.13941119" z3="2.51179228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01653488" y3="-0.87318867" z3="2.22835464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51130871" y3="-0.03146921" z3="1.72218512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64215807" y3="-1.79259445" z3="1.74044626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59108063" y3="-0.87646535" z3="3.69939687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.92478613" y3="0.06687361" z3="4.16953403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48768259" y3="-0.87664556" z3="3.75550828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12981026" y3="-2.06552048" z3="4.48989433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.91340275" y3="-3.01163177" z3="3.96036193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23380997" y3="-2.02738635" z3="4.56492108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61187715" y3="-2.24578192" z3="5.89259355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0223255" y3="-1.613097" z3="7.75464894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56718727" y3="-2.59289232" z3="7.52124267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54794965" y3="-1.77221355" z3="8.71482068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92145784" y3="-0.56700765" z3="7.92334769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37736428" y3="0.41969048" z3="8.13779999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38643914" y3="-0.45207921" z3="6.96275552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06502374" y3="-0.91551013" z3="9.03696013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56768332" y3="-1.87059777" z3="8.78959396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.50336467" y3="-1.10234428" z3="9.96711232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12248153" y3="0.15766647" z3="9.31132516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72275144" y3="-0.1563855" z3="10.18421716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61774782" y3="1.09605371" z3="9.61038221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05981101" y3="0.43748972" z3="8.13743198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52184284" y3="0.86513015" z3="7.27368618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84853509" y3="1.15517815" z3="8.42203232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55608868" y3="-0.48954225" z3="7.79700699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91302217" y3="-3.36769205" z3="6.45960579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3448509" y3="-3.06587508" z3="7.45777405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9989416" y3="-1.24655943" z3="6.65159709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8123743" y3="-0.29416719" z3="6.14842463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.26111228" y3="1.97063725" z3="6.79269532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.17758738" y3="2.02140118" z3="7.00083595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59523574" y3="2.97970668" z3="6.49706073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.40548881" y3="1.30892814" z3="5.92211228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.03810643" y3="1.47959327" z3="8.01159995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98183613" y3="2.24662434" z3="8.80419986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.11010203" y3="1.39513931" z3="7.75214562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56604591" y3="0.15617995" z3="8.61432867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13864736" y3="-0.04089561" z3="9.53823165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51126956" y3="0.21739971" z3="8.93191087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79674295" y3="-1.07984768" z3="7.75812756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83398419" y3="-2.21106753" z3="8.33770012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48250659" y3="-0.90810012" z3="6.89628839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.524,-.7569,2.0088;-6.067,-1.6357,2.398;-5.7616,-.6746,.9346;-5.9305,.1394,2.5118;-4.0165,-.8732,2.2284;-3.5113,-.0315,1.7222;-3.6422,-1.7926,1.7404;-3.5911,-.8765,3.6994;-3.9248,.0669,4.1695;-2.4877,-.8766,3.7555;-4.1298,-2.0655,4.4899;-3.9134,-3.0116,3.9604;-5.2338,-2.0274,4.5649;-3.6119,-2.2458,5.8926;-2.0223,-1.6131,7.7546;-1.5672,-2.5929,7.5212;-2.5479,-1.7722,8.7148;-.9215,-.567,7.9233;-1.3774,.4197,8.1378;-.3864,-.4521,6.9628;.065,-.9155,9.037;.5677,-1.8706,8.7896;-.5034,-1.1023,9.9671;1.1225,.1577,9.3113;1.7228,-.1564,10.1842;.6177,1.0961,9.6104;2.0598,.4375,8.1374;1.5218,.8651,7.2737;2.8485,1.1552,8.422;2.5561,-.4895,7.797;-3.913,-3.3677,6.4596;-4.3449,-3.0659,7.4578;-2.9989,-1.2466,6.6516;-2.8124,-.2942,6.1484;-4.2611,1.9706,6.7927;-3.1776,2.0214,7.0008;-4.5952,2.9797,6.4971;-4.4055,1.3089,5.9221;-5.0381,1.4796,8.0116;-4.9818,2.2466,8.8042;-6.1101,1.3951,7.7521;-4.566,.1562,8.6143;-5.1386,-.0409,9.5382;-3.5113,.2174,8.9319;-4.7967,-1.0798,7.7581;-4.834,-2.2111,8.3377;-5.4825,-.9081,6.8963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260744723382</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000180257585 0.000051990406 0.032015823148 0.008080778337</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002496427542 0.001664285028</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094306506 -0.000028370 0.000092886 0.000137500 0.000278713 0.000633266 0.000768059 0.001157213 0.001401911 0.001598493 0.002209766 0.002245088 0.002618070 0.003689063 0.004246363 0.004592839 0.005745519 0.006242100 0.006803915 0.007565778 0.008915917 0.011874436 0.013763165 0.014525917 0.016177816 0.018221698 0.021887454 0.024732674 0.028772550 0.030808774 0.033171410 0.033334564 0.034073053 0.037547922 0.039173226 0.041283709 0.042485860 0.042933620 0.046711127 0.047003111 0.047577143 0.052581843 0.052884752 0.053125873 0.053784701 0.056599294 0.057003112 0.058508728 0.059659428 0.064693634 0.067033195 0.070218522 0.070931750 0.074356341 0.075396185 0.077431551 0.077918442 0.080526316 0.081370329 0.083657579 0.089609149 0.095912214 0.099475056 0.102283511 0.104836924 0.107547727 0.111354966 0.112381275 0.114127220 0.115300830 0.127261839 0.128801071 0.132053183 0.135954268 0.139918883 0.142703129 0.144241183 0.151013743 0.162799737 0.168328923 0.170379029 0.172755466 0.179366694 0.187089012 0.199361707 0.207537717 0.208832927 0.218893051 0.226160166 0.238038242 0.254182919 0.271838230 0.296967664 0.309435748 0.363028880 0.386593519 0.407032881 0.440978113 0.471589628 0.528207515 0.532889063 0.601981110 0.608626244 0.627796163 0.629764839 0.710093843 0.758203480 0.761608492 0.764844454 0.767978022 0.773170957 0.777926569 0.789247653 0.797491669 0.798646060 0.799071328 0.800512312 0.812969292 0.840355545 0.844254962 0.844750594 0.849665832 0.854702662 0.864327778 0.878751629 0.894796069 0.904085299 0.908359248 0.918142556 0.923715139 0.924772909 0.934998108 1.048831327 1.153722161 1.318094177</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51242176" y3="-0.74452734" z3="2.0095158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06525352" y3="-1.61540688" z3="2.40236992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.74954011" y3="-0.66393023" z3="0.93506556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.9084801" y3="0.15838768" z3="2.50871249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00609893" y3="-0.87628684" z3="2.22955396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49202018" y3="-0.04112483" z3="1.72098998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64121404" y3="-1.8011864" z3="1.74441021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58093241" y3="-0.8795654" z3="3.70062697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.90589377" y3="0.0681625" z3="4.16803148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47761557" y3="-0.88990995" z3="3.75730672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.13067783" y3="-2.0618648" z3="4.49394447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.92364557" y3="-3.01106199" z3="3.96643185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23417588" y3="-2.01273709" z3="4.56958798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61308816" y3="-2.24362528" z3="5.89654582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02293134" y3="-1.61166827" z3="7.7583574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56903891" y3="-2.5922174" z3="7.52442195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54778294" y3="-1.77009055" z3="8.71948835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92043963" y3="-0.56635959" z3="7.92506543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37473569" y3="0.42077993" z3="8.14175948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38770343" y3="-0.45113077" z3="6.96294529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06901269" y3="-0.91681748" z3="9.03543345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56921962" y3="-1.8725879" z3="8.78609451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.49641185" y3="-1.10303897" z3="9.96738361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1291994" y3="0.15422764" z3="9.30640184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73263305" y3="-0.16195389" z3="10.17631984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62746274" y3="1.09308235" z3="9.60856621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06164205" y3="0.43374" z3="8.12879072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52109375" y3="0.86479181" z3="7.26832295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85367387" y3="1.1482979" z3="8.4108726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55326073" y3="-0.49397906" z3="7.78444857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91399491" y3="-3.36596859" z3="6.46268495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34373992" y3="-3.06555411" z3="7.46212366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00049281" y3="-1.24470608" z3="6.65628088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81477342" y3="-0.29174464" z3="6.15383004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.28527577" y3="1.96517322" z3="6.78582432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.20051292" y3="2.02327089" z3="6.98651877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.62725156" y3="2.97074922" z3="6.48636715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.43157067" y3="1.29714311" z3="5.92045965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.05091685" y3="1.47692651" z3="8.01269733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.99121523" y3="2.24779614" z3="8.80116626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.12442396" y3="1.38729682" z3="7.76215381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5687101" y3="0.1575363" z3="8.61670679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.134994" y3="-0.04046256" z3="9.54411652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51263077" y3="0.22587426" z3="8.92781045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79752991" y3="-1.08084009" z3="7.76313967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83188909" y3="-2.21158948" z3="8.34391419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48465841" y3="-0.91196252" z3="6.90179196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5124,-.7445,2.0095;-6.0653,-1.6154,2.4024;-5.7495,-.6639,.9351;-5.9085,.1584,2.5087;-4.0061,-.8763,2.2296;-3.492,-.0411,1.721;-3.6412,-1.8012,1.7444;-3.5809,-.8796,3.7006;-3.9059,.0682,4.168;-2.4776,-.8899,3.7573;-4.1307,-2.0619,4.4939;-3.9236,-3.0111,3.9664;-5.2342,-2.0127,4.5696;-3.6131,-2.2436,5.8965;-2.0229,-1.6117,7.7584;-1.569,-2.5922,7.5244;-2.5478,-1.7701,8.7195;-.9204,-.5664,7.9251;-1.3747,.4208,8.1418;-.3877,-.4511,6.9629;.069,-.9168,9.0354;.5692,-1.8726,8.7861;-.4964,-1.103,9.9674;1.1292,.1542,9.3064;1.7326,-.162,10.1763;.6275,1.0931,9.6086;2.0616,.4337,8.1288;1.5211,.8648,7.2683;2.8537,1.1483,8.4109;2.5533,-.494,7.7844;-3.914,-3.366,6.4627;-4.3437,-3.0656,7.4621;-3.0005,-1.2447,6.6563;-2.8148,-.2917,6.1538;-4.2853,1.9652,6.7858;-3.2005,2.0233,6.9865;-4.6273,2.9707,6.4864;-4.4316,1.2971,5.9205;-5.0509,1.4769,8.0127;-4.9912,2.2478,8.8012;-6.1244,1.3873,7.7622;-4.5687,.1575,8.6167;-5.135,-.0405,9.5441;-3.5126,.2259,8.9278;-4.7975,-1.0808,7.7631;-4.8319,-2.2116,8.3439;-5.4847,-.912,6.9018;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260743947311</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000291287506 0.000080927938 0.030361393077 0.008414210799</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001544865438 0.001029910292</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.094306997 0.000015637 0.000067721 0.000139796 0.000249928 0.000620558 0.000766835 0.001155758 0.001408988 0.001599375 0.002209421 0.002252549 0.002613596 0.003688007 0.004245458 0.004592749 0.005742218 0.006244388 0.006799840 0.007566297 0.008915139 0.011873700 0.013762963 0.014524840 0.016177983 0.018224978 0.021887609 0.024732753 0.028777445 0.030815381 0.033171239 0.033336118 0.034074434 0.037553760 0.039173271 0.041284785 0.042486282 0.042933816 0.046708599 0.047002898 0.047577907 0.052582708 0.052885784 0.053126216 0.053786151 0.056601160 0.057005014 0.058512439 0.059661935 0.064700162 0.067033357 0.070220076 0.070932414 0.074354766 0.075396930 0.077432749 0.077917622 0.080526617 0.081371611 0.083663528 0.089611355 0.095912285 0.099476200 0.102283945 0.104836989 0.107548151 0.111355658 0.112381578 0.114128459 0.115301854 0.127261908 0.128803471 0.132058615 0.135954499 0.139920812 0.142704686 0.144242852 0.151014019 0.162799892 0.168332152 0.170379995 0.172755718 0.179367548 0.187089300 0.199374975 0.207537380 0.208835231 0.218901577 0.226164271 0.238037711 0.254187344 0.271839683 0.296969702 0.309449147 0.363036044 0.386597446 0.407033402 0.440978220 0.471594881 0.528211525 0.532889579 0.601984559 0.608628573 0.627798546 0.629779961 0.710113098 0.758203674 0.761614752 0.764856728 0.767978533 0.773171879 0.777928178 0.789248233 0.797493426 0.798647541 0.799071959 0.800512595 0.812969355 0.840356077 0.844254896 0.844759916 0.849666706 0.854708292 0.864329442 0.878754288 0.894798648 0.904090515 0.908360929 0.918144191 0.923716117 0.924774257 0.934999205 1.048831457 1.153722505 1.318094603</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52349066" y3="-0.76039994" z3="2.00738858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.06447287" y3="-1.6405497" z3="2.39610686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.75994496" y3="-0.67906546" z3="0.93284423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.93320482" y3="0.13482819" z3="2.50949299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01598752" y3="-0.87192375" z3="2.2291489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51278804" y3="-0.02836027" z3="1.72391258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63788661" y3="-1.79003087" z3="1.74158505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59252851" y3="-0.87420307" z3="3.70075374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.92979836" y3="0.0678734" z3="4.17077799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48926886" y3="-0.87095455" z3="3.75834079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.12860738" y3="-2.06519342" z3="4.49006492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.90881783" y3="-3.01032336" z3="3.96020983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.23272134" y3="-2.03040245" z3="4.56394274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.611577" y3="-2.24491665" z3="5.89313062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02270745" y3="-1.61245763" z3="7.75553471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56768345" y3="-2.59236245" z3="7.52177839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54869222" y3="-1.77190034" z3="8.71564978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92143922" y3="-0.56660864" z3="7.92475385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37686106" y3="0.4199805" z3="8.14108041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38713995" y3="-0.45046661" z3="6.96377383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06607478" y3="-0.91704436" z3="9.03684191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5678602" y3="-1.87206196" z3="8.78766165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.5012219" y3="-1.10476999" z3="9.96740612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12450392" y3="0.15499475" z3="9.31124323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.72620507" y3="-0.16112114" z3="10.18238254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62093282" y3="1.09305753" z3="9.61297372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05962311" y3="0.43651003" z3="8.13614285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.52046857" y3="0.86694188" z3="7.27452838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84976422" y3="1.15241588" z3="8.42071727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55388104" y3="-0.49025884" z3="7.79256717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91272015" y3="-3.36679675" z3="6.46016827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34486097" y3="-3.06494374" z3="7.4581224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99903649" y3="-1.24559962" z3="6.65232467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81237815" y3="-0.29315399" z3="6.14930524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.2624417" y3="1.97145569" z3="6.7922081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.17888297" y3="2.02250819" z3="7.00049656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.59689017" y3="2.98043019" z3="6.49626868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.406465" y3="1.30942038" z3="5.92191135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.03926171" y3="1.4806005" z3="8.01109796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.98291758" y3="2.24790348" z3="8.80334247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.11119432" y3="1.39606278" z3="7.75189339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56689952" y3="0.15734257" z3="8.61407739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13937374" y3="-0.03968206" z3="9.53798938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51223096" y3="0.21909856" z3="8.93151779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79719083" y3="-1.07895372" z3="7.7580721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.83448676" y3="-2.21010214" z3="8.33781636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48272675" y3="-0.90747977" z3="6.89600407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5235,-.7604,2.0074;-6.0645,-1.6405,2.3961;-5.7599,-.6791,.9328;-5.9332,.1348,2.5095;-4.016,-.8719,2.2291;-3.5128,-.0284,1.7239;-3.6379,-1.79,1.7416;-3.5925,-.8742,3.7008;-3.9298,.0679,4.1708;-2.4893,-.871,3.7583;-4.1286,-2.0652,4.4901;-3.9088,-3.0103,3.9602;-5.2327,-2.0304,4.5639;-3.6116,-2.2449,5.8931;-2.0227,-1.6125,7.7555;-1.5677,-2.5924,7.5218;-2.5487,-1.7719,8.7156;-.9214,-.5666,7.9248;-1.3769,.42,8.1411;-.3871,-.4505,6.9638;.0661,-.917,9.0368;.5679,-1.8721,8.7877;-.5012,-1.1048,9.9674;1.1245,.155,9.3112;1.7262,-.1611,10.1824;.6209,1.0931,9.613;2.0596,.4365,8.1361;1.5205,.8669,7.2745;2.8498,1.1524,8.4207;2.5539,-.4903,7.7926;-3.9127,-3.3668,6.4602;-4.3449,-3.0649,7.4581;-2.999,-1.2456,6.6523;-2.8124,-.2932,6.1493;-4.2624,1.9715,6.7922;-3.1789,2.0225,7.0005;-4.5969,2.9804,6.4963;-4.4065,1.3094,5.9219;-5.0393,1.4806,8.0111;-4.9829,2.2479,8.8033;-6.1112,1.3961,7.7519;-4.5669,.1573,8.6141;-5.1394,-.0397,9.538;-3.5122,.2191,8.9315;-4.7972,-1.079,7.7581;-4.8345,-2.2101,8.3378;-5.4827,-.9075,6.896;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.260745050999</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-929.27928871 14.90916775 31.34803064 33.00632873 44.72619013 47.97302047 75.50859994 94.72981213 107.54532605 122.22340439 122.93098461 134.57292905 151.22030765 165.74458420 188.35835261 216.41688902 232.55301574 264.01955959 277.47853929 290.00035427 301.72884024 320.95695578 334.42372399 354.65398828 394.34059771 432.21059723 439.70815450 467.46668483 490.21491019 522.97631989 583.99488459 608.89470884 651.59066370 746.38702016 760.00859557 771.61399747 777.76429374 785.71128425 829.08346295 851.69221561 858.12648290 900.96615641 904.30492836 914.27951433 923.90989652 956.59435805 976.04880013 1001.01935123 1005.03921153 1011.04492699 1031.56693136 1044.70825358 1070.92890306 1098.35021041 1111.03129971 1116.77246641 1118.71331978 1127.26445783 1136.27828854 1142.32778453 1147.36079487 1159.91878087 1165.79438517 1200.96380839 1224.81801120 1244.26703375 1255.39758458 1263.44895685 1285.81257844 1299.38947091 1307.96443683 1310.61619794 1324.16763639 1328.83326678 1340.84561886 1350.88975361 1363.56625850 1380.68473842 1392.49439021 1393.62167822 1395.80719342 1401.10948255 1426.02492229 1430.33972115 1430.76558709 1431.51654557 1438.62938203 1452.27720056 1460.82834336 1481.10186671 1485.18784706 1486.96486732 1487.40791533 1489.04541462 1494.58713476 1496.13643434 1497.31827695 1498.83798874 1503.11781704 1503.78256348 1512.11852421 1515.24847633 1547.56983694 1630.93669970 1680.92668918 1860.43881231 2953.23011852 3016.91088516 3024.49003307 3029.76020632 3029.92024237 3031.30802794 3032.88312618 3035.05566444 3036.08825101 3036.68627029 3038.03497970 3042.64869188 3058.14626701 3063.26048827 3074.93606073 3080.80150445 3081.88261727 3086.92901141 3088.41747320 3090.72323463 3101.70851807 3114.09301935 3120.32864835 3121.67159305 3125.36225517 3128.02590062 3130.24534716 3138.32406294 3221.78172196</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.47538734" y3="0.82012637" z3="-0.8560872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.82378464" y3="1.43106291" z3="-1.70914074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.19151259" y3="-0.02220492" z3="-0.79796147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.15527466" y3="0.23075883" z3="-1.27818032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.3493498" y3="0.01318815" z3="-1.00877512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.36824829" y3="0.58945399" z3="-1.9518885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.63193093" y3="-1.01457147" z3="-1.30501992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.38353363" y3="0.58624844" z3="-0.04063637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.3530692" y3="0.02119805" z3="0.91191512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.10016669" y3="1.6244834" z3="0.21277762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.80536827" y3="0.55026704" z3="-0.5990453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.84963243" y3="1.16834861" z3="-1.51662575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="4.03441203" y3="-0.48386839" z3="-0.91703752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.8869035" y3="1.01730922" z3="0.37921301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.87464231" y3="0.87028361" z3="-0.09366406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.87586421" y3="0.36299223" z3="1.27158869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.75691976" y3="2.47523797" z3="0.81751388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.8354651" y3="2.64987125" z3="1.39954758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.60848584" y3="2.77619414" z3="1.45161745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.73368373" y3="3.15094971" z3="-0.05661965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.12410888" y3="-0.27589809" z3="-2.46694494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.68543114" y3="-1.30497196" z3="-2.31747196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.05616093" y3="0.04948848" z3="-0.43597721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.14606188" y3="0.44540691" z3="0.57900505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-0.39666231" y3="-1.2420374" z3="2.75482593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.51469138" y3="-0.61819784" z3="2.73615451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.69832152" y3="-1.36695288" z3="3.80880093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.19901243" y3="-0.67997883" z3="2.24809688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.1542092" y3="-2.59837401" z3="2.09782658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.54666851" y3="-3.17835888" z3="2.72389996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.09774354" y3="-3.17550007" z3="2.09137564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.41558136" y3="-2.55972968" z3="0.67952933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.635052" y3="-3.59209202" z3="0.35361612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.38468489" y3="-2.03330283" z3="0.65460717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.5166836" y3="-2.01688092" z3="-0.39304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.29324468" y3="-2.34325189" z3="-1.60157141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.57677543" y3="-1.92281066" z3="-0.06155817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.0105,1.4306,.8795;-5.2387,.8547,-.0341;-5.9177,2.001,1.1421;-4.8214,.708,1.694;-3.8155,2.3624,.6846;-3.7006,2.9957,1.5822;-4.0198,3.0545,-.1539;-2.4883,1.6425,.4293;-2.2645,.9896,1.2929;-1.6754,2.3895,.3874;-2.4754,.8201,-.8561;-2.8238,1.4311,-1.7091;-3.1915,-.0222,-.798;-1.1553,.2308,-1.2782;1.3493,.0132,-1.0088;1.3682,.5895,-1.9519;1.6319,-1.0146,-1.305;2.3835,.5862,-.0406;2.3531,.0212,.9119;2.1002,1.6245,.2128;3.8054,.5503,-.599;3.8496,1.1683,-1.5166;4.0344,-.4839,-.917;4.8869,1.0173,.3792;5.8746,.8703,-.0937;4.8759,.363,1.2716;4.7569,2.4752,.8175;3.8355,2.6499,1.3995;5.6085,2.7762,1.4516;4.7337,3.1509,-.0566;-1.1241,-.2759,-2.4669;-.6854,-1.305,-2.3175;-.0562,.0495,-.436;-.1461,.4454,.579;-.3967,-1.242,2.7548;.5147,-.6182,2.7362;-.6983,-1.367,3.8088;-1.199,-.68,2.2481;-.1542,-2.5984,2.0978;.5467,-3.1784,2.7239;-1.0977,-3.1755,2.0914;.4156,-2.5597,.6795;.6351,-3.5921,.3536;1.3847,-2.0333,.6546;-.5167,-2.0169,-.393;-.2932,-2.3433,-1.6016;-1.5768,-1.9228,-.0616;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260745050999</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429390240355</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.831354810644</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">0.447333157007</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451109895284</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809635155715</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054146105</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000119841681</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379111285464</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881633765535</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260745050999</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429390240355</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.831354810644</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">0.447333157007</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451109895284</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809635155715</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054146105</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000119841681</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379111285464</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881633765535</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-5.52349066" y3="-0.76039994" z3="2.00738858">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-6.06447287" y3="-1.6405497" z3="2.39610686">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-5.75994496" y3="-0.67906546" z3="0.93284423">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-5.93320482" y3="0.13482819" z3="2.50949299">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.01598752" y3="-0.87192375" z3="2.2291489">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-3.51278804" y3="-0.02836027" z3="1.72391258">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-3.63788661" y3="-1.79003087" z3="1.74158505">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.59252851" y3="-0.87420307" z3="3.70075374">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.92979836" y3="0.0678734" z3="4.17077799">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.48926886" y3="-0.87095455" z3="3.75834079">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.12860738" y3="-2.06519342" z3="4.49006492">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.90881783" y3="-3.01032336" z3="3.96020983">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-5.23272134" y3="-2.03040245" z3="4.56394274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.611577" y3="-2.24491665" z3="5.89313062">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.02270745" y3="-1.61245763" z3="7.75553471">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-1.56768345" y3="-2.59236245" z3="7.52177839">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.54869222" y3="-1.77190034" z3="8.71564978">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.92143922" y3="-0.56660864" z3="7.92475385">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.37686106" y3="0.4199805" z3="8.14108041">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.38713995" y3="-0.45046661" z3="6.96377383">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="0.06607478" y3="-0.91704436" z3="9.03684191">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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