<?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="-5.33389362" y3="-0.06644485" z3="2.13251913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.71179446" y3="-1.08306511" z3="2.33812042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.55700809" y3="0.15872421" z3="1.0759004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.91235873" y3="0.6396158" z3="2.75569518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.83735786" y3="0.05350481" z3="2.41421597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.48537343" y3="1.04826886" z3="2.08773241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.28494353" y3="-0.68297382" z3="1.80101405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.45862271" y3="-0.1322252" z3="3.88548548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.96943852" y3="0.64226704" z3="4.48631466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.37535532" y3="0.04909631" z3="4.00646846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79320239" y3="-1.51759874" z3="4.43485227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41195411" y3="-2.30570924" z3="3.76025461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88817233" y3="-1.67793793" z3="4.47592532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.25261549" y3="-1.83745103" z3="5.80103173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82703783" y3="-1.1847597" z3="7.77723535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21847098" y3="-2.02226362" z3="7.39827423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23928738" y3="-1.55297243" z3="8.73498206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95500703" y3="0.04731003" z3="8.02575375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59789315" y3="0.8397094" z3="8.45299137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59593018" y3="0.44691777" z3="7.05730117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24213037" y3="-0.20030439" z3="8.95547513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.02517912" y3="-0.98439596" z3="9.68958385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43666362" y3="0.71242266" z3="9.54582502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54825994" y3="-0.58242656" z3="8.24933867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33498308" y3="-0.69562073" z3="9.01729131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8665748" y3="0.26405078" z3="7.61155518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49608591" y3="-1.85153011" z3="7.40075903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.49728716" y3="-2.10235772" z3="7.00975679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.13834237" y3="-2.71513149" z3="7.98947544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.82479971" y3="-1.7365149" z3="6.53210825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24015954" y3="-3.09096469" z3="6.1246786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.64884793" y3="-3.12081172" z3="7.14867739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9248416" y3="-0.88726438" z3="6.77034459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02290159" y3="0.1600849" z3="6.47436672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.04143686" y3="1.77597642" z3="7.37562636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.00953852" y3="2.1212532" z3="7.56675461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67633552" y3="2.66972546" z3="7.24897919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.04352407" y3="1.23426191" z3="6.41426377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55836491" y3="0.90433858" z3="8.51812732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67318637" y3="1.53086678" z3="9.4204436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57492763" y3="0.54615034" z3="8.2703388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.68720482" y3="-0.29610454" z3="8.89283839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12275482" y3="-0.7917179" z3="9.77832375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.67984135" y3="0.03085704" z3="9.20346422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61089951" y3="-1.40095599" z3="7.84187109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3331169" y3="-2.58316539" z3="8.21637154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36383281" y3="-1.27339688" z3="7.02664523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-5.3339,-.0664,2.1325;-5.7118,-1.0831,2.3381;-5.557,.1587,1.0759;-5.9124,.6396,2.7557;-3.8374,.0535,2.4142;-3.4854,1.0483,2.0877;-3.2849,-.683,1.801;-3.4586,-.1322,3.8855;-3.9694,.6423,4.4863;-2.3754,.0491,4.0065;-3.7932,-1.5176,4.4349;-3.412,-2.3057,3.7603;-4.8882,-1.6779,4.4759;-3.2526,-1.8375,5.801;-1.827,-1.1848,7.7772;-1.2185,-2.0223,7.3983;-2.2393,-1.553,8.735;-.955,.0473,8.0258;-1.5979,.8397,8.453;-.5959,.4469,7.0573;.2421,-.2003,8.9555;-.0252,-.9844,9.6896;.4367,.7124,9.5458;1.5483,-.5824,8.2493;2.335,-.6956,9.0173;1.8666,.2641,7.6116;1.4961,-1.8515,7.4008;2.4973,-2.1024,7.0098;1.1383,-2.7151,7.9895;.8248,-1.7365,6.5321;-3.2402,-3.091,6.1247;-3.6488,-3.1208,7.1487;-2.9248,-.8873,6.7703;-3.0229,.1601,6.4744;-5.0414,1.776,7.3756;-4.0095,2.1213,7.5668;-5.6763,2.6697,7.249;-5.0435,1.2343,6.4143;-5.5584,.9043,8.5181;-5.6732,1.5309,9.4204;-6.5749,.5462,8.2703;-4.6872,-.2961,8.8928;-5.1228,-.7917,9.7783;-3.6798,.0309,9.2035;-4.6109,-1.401,7.8419;-4.3331,-2.5832,8.2164;-5.3638,-1.2734,7.0266;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257713470473</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002209317400 0.000424795260 0.031508469175 0.008421625197</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125651395 0.000018329 0.000060224 0.000084359 0.000220257 0.000343360 0.000672970 0.000992156 0.001096655 0.001187097 0.001316321 0.001821926 0.003019444 0.003535429 0.003920849 0.004311388 0.005289872 0.005608411 0.006283137 0.007566166 0.008175314 0.012274650 0.013204409 0.014559646 0.015477831 0.016682285 0.020773314 0.023747194 0.028186531 0.030998627 0.032461863 0.033037259 0.034741749 0.036027841 0.040482386 0.043922062 0.044293002 0.045341369 0.046099851 0.047782736 0.051919354 0.052138519 0.053168568 0.053696598 0.054888555 0.055380835 0.056939031 0.058335412 0.059868272 0.063742333 0.066277133 0.070031842 0.070653922 0.072384580 0.074152241 0.076318933 0.078671039 0.081059843 0.081293913 0.084324802 0.090903664 0.092983186 0.099431536 0.102138846 0.104155162 0.109947151 0.110614491 0.112234312 0.114328608 0.116407700 0.119910878 0.127672017 0.131475666 0.135813902 0.137881190 0.142389351 0.143157944 0.148599070 0.166649552 0.167526387 0.169541357 0.176771459 0.178398476 0.182283036 0.199558569 0.204160432 0.206701629 0.215201941 0.224213379 0.237354723 0.242985342 0.277870818 0.297067688 0.314882434 0.354922111 0.369933727 0.397715900 0.429629218 0.470401264 0.515165092 0.526035582 0.596056811 0.612883179 0.620827125 0.628562389 0.704334960 0.746244916 0.756549396 0.764206945 0.765853809 0.777180431 0.780469240 0.787877825 0.793818881 0.796711692 0.799059340 0.805413971 0.813011207 0.829786846 0.840769369 0.844017946 0.850226231 0.853380904 0.863261161 0.888328808 0.893200618 0.896603204 0.905346034 0.915725470 0.918963932 0.924224473 0.935935646 1.058903202 1.087591168 1.277743808</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="-5.34268481" y3="-0.06855199" z3="2.12662492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.72100848" y3="-1.08455199" z3="2.33447446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.56591804" y3="0.15489919" z3="1.06960856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.92044994" y3="0.63916873" z3="2.74859851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.84609292" y3="0.05084746" z3="2.40791043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.4933479" y3="1.04447963" z3="2.07862474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.29433785" y3="-0.68774988" z3="1.79666098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.46672916" y3="-0.13086524" z3="3.87950665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.97743797" y3="0.64558491" z3="4.47813494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38355222" y3="0.05158732" z3="3.99861623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79800144" y3="-1.51467203" z3="4.4347821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41998101" y3="-2.30400565" z3="3.75988689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.89269294" y3="-1.67580585" z3="4.48154559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.24738811" y3="-1.83265817" z3="5.79909588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81843612" y3="-1.1764341" z3="7.77585968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21032525" y3="-2.01938464" z3="7.40795719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24253684" y3="-1.53934448" z3="8.73069072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94236978" y3="0.05171853" z3="8.03406362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58386382" y3="0.84428631" z3="8.46328433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57838439" y3="0.45538248" z3="7.06914772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25254344" y3="-0.2033258" z3="8.96510565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01714427" y3="-0.98979772" z3="9.69587094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4493832" y3="0.70645959" z3="9.55943437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55800636" y3="-0.58565089" z3="8.25756903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34518709" y3="-0.70323315" z3="9.02445547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.87752623" y3="0.26258366" z3="7.62267572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50235445" y3="-1.85132999" z3="7.4040944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.50245914" y3="-2.10250054" z3="7.01053315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.14385873" y3="-2.71652672" z3="7.99001402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.8298143" y3="-1.73169658" z3="6.53705157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24254052" y3="-3.08376684" z3="6.13061373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67604679" y3="-3.10301723" z3="7.16021953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90203073" y3="-0.87701122" z3="6.75619359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99139312" y3="0.16949829" z3="6.45451127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.04254719" y3="1.76735658" z3="7.37613658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01047909" y3="2.10991292" z3="7.57082103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67460427" y3="2.66208425" z3="7.24321393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.04088933" y3="1.22109318" z3="6.4173707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56588132" y3="0.90154755" z3="8.51979311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67597833" y3="1.52899296" z3="9.42191386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58478038" y3="0.54896503" z3="8.27321545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.69948324" y3="-0.30243828" z3="8.89235912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13174852" y3="-0.79705218" z3="9.78008713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.68882864" y3="0.0184483" z3="9.19765397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62542532" y3="-1.39959298" z3="7.83941309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3373742" y3="-2.58110627" z3="8.20537429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36590274" y3="-1.27348916" z3="7.01458301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-5.3427,-.0686,2.1266;-5.721,-1.0846,2.3345;-5.5659,.1549,1.0696;-5.9204,.6392,2.7486;-3.8461,.0508,2.4079;-3.4933,1.0445,2.0786;-3.2943,-.6877,1.7967;-3.4667,-.1309,3.8795;-3.9774,.6456,4.4781;-2.3836,.0516,3.9986;-3.798,-1.5147,4.4348;-3.42,-2.304,3.7599;-4.8927,-1.6758,4.4815;-3.2474,-1.8327,5.7991;-1.8184,-1.1764,7.7759;-1.2103,-2.0194,7.408;-2.2425,-1.5393,8.7307;-.9424,.0517,8.0341;-1.5839,.8443,8.4633;-.5784,.4554,7.0691;.2525,-.2033,8.9651;-.0171,-.9898,9.6959;.4494,.7065,9.5594;1.558,-.5857,8.2576;2.3452,-.7032,9.0245;1.8775,.2626,7.6227;1.5024,-1.8513,7.4041;2.5025,-2.1025,7.0105;1.1439,-2.7165,7.99;.8298,-1.7317,6.5371;-3.2425,-3.0838,6.1306;-3.676,-3.103,7.1602;-2.902,-.877,6.7562;-2.9914,.1695,6.4545;-5.0425,1.7674,7.3761;-4.0105,2.1099,7.5708;-5.6746,2.6621,7.2432;-5.0409,1.2211,6.4174;-5.5659,.9015,8.5198;-5.676,1.529,9.4219;-6.5848,.549,8.2732;-4.6995,-.3024,8.8924;-5.1317,-.7971,9.7801;-3.6888,.0184,9.1977;-4.6254,-1.3996,7.8394;-4.3374,-2.5811,8.2054;-5.3659,-1.2735,7.0146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257910204919</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001165913232 0.000203108000 0.024406942303 0.008419787564</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125802000 0.000015188 0.000055502 0.000073306 0.000203260 0.000335530 0.000649122 0.000994830 0.001085922 0.001188450 0.001304212 0.001788104 0.003030404 0.003535176 0.003902895 0.004355334 0.005290280 0.005611178 0.006344558 0.007607295 0.008194595 0.012374489 0.013196306 0.014560070 0.015476426 0.016787978 0.020776311 0.024117560 0.028183037 0.031001886 0.032483480 0.033038052 0.034743517 0.036052581 0.040566334 0.043931912 0.044304431 0.045341397 0.046115923 0.047791335 0.051927106 0.052138660 0.053172392 0.053698315 0.054886960 0.055381930 0.056961353 0.058346665 0.059870398 0.063751706 0.066277350 0.070034112 0.070656487 0.072385618 0.074151709 0.076318806 0.078675424 0.081061053 0.081294119 0.084327026 0.090903356 0.092983173 0.099431871 0.102139710 0.104156080 0.109957148 0.110626164 0.112241176 0.114332744 0.116409840 0.119967324 0.127672849 0.131477710 0.135814102 0.137887665 0.142420222 0.143182759 0.148599368 0.166650697 0.167526624 0.169541272 0.176771478 0.178398541 0.182286710 0.199560411 0.204160638 0.206706949 0.215207313 0.224229333 0.237361933 0.242991307 0.277893609 0.297116481 0.314882319 0.354925127 0.369937089 0.397737786 0.429633856 0.470401641 0.515164941 0.526037848 0.596058146 0.612883457 0.620835816 0.628564903 0.704358134 0.746245781 0.756597103 0.764206958 0.765855974 0.777180394 0.780470064 0.787877784 0.793820898 0.796711803 0.799062580 0.805417470 0.813011379 0.829789873 0.840792861 0.844019439 0.850229294 0.853386279 0.863261221 0.888335163 0.893206540 0.896610254 0.905347951 0.915726338 0.918966164 0.924224553 0.935969776 1.059102930 1.087589892 1.277760575</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="-5.35911993" y3="-0.0752826" z3="2.1254299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.73575176" y3="-1.09035472" z3="2.34108259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.58569914" y3="0.14067599" z3="1.0674656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.93607025" y3="0.63605068" z3="2.74402118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.86164409" y3="0.04801999" z3="2.40087801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51182638" y3="1.04020543" z3="2.06411233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.31140991" y3="-0.69331034" z3="1.79151739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.47479505" y3="-0.12492185" z3="3.8719943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.98457942" y3="0.65297113" z3="4.46959216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39148236" y3="0.06103863" z3="3.98420517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79969521" y3="-1.50727581" z3="4.43445388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42730742" y3="-2.29820975" z3="3.75834465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.89410546" y3="-1.66880403" z3="4.49019674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.24128805" y3="-1.82540738" z3="5.796104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81163" y3="-1.17142209" z3="7.77486323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2042213" y3="-2.01504702" z3="7.40791089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24067896" y3="-1.53556192" z3="8.72679886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93187796" y3="0.05265035" z3="8.04215627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57128705" y3="0.84578666" z3="8.47340433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56160472" y3="0.46015545" z3="7.08120856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25862308" y3="-0.21250723" z3="8.97720491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.01615244" y3="-1.00389586" z3="9.70086558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45512133" y3="0.69210079" z3="9.57967617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56702556" y3="-0.59266887" z3="8.2736654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34992918" y3="-0.71830316" z3="9.04380371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.89242129" y3="0.2596038" z3="7.64708266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51243126" y3="-1.85167322" z3="7.41031221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.51328843" y3="-2.1009555" z3="7.01744648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15143487" y3="-2.72097755" z3="7.98866973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.84225087" y3="-1.72449817" z3="6.54247275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23705408" y3="-3.07532442" z3="6.12605803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67651323" y3="-3.09548586" z3="7.15826034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8939409" y3="-0.87015211" z3="6.75390174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97659257" y3="0.17641441" z3="6.44823997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.04481333" y3="1.76422652" z3="7.37107248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01333781" y3="2.1075391" z3="7.56731272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67693944" y3="2.65794651" z3="7.23240351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.03988009" y3="1.2131925" z3="6.41501674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56981769" y3="0.90212827" z3="8.51642468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.6791266" y3="1.53065072" z3="9.41786699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58899371" y3="0.54990687" z3="8.27056085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.70337947" y3="-0.30160784" z3="8.88848731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13816264" y3="-0.80130157" z3="9.77206267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.69418161" y3="0.01906724" z3="9.19831819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62105472" y3="-1.39316097" z3="7.83045994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33436821" y3="-2.57588903" z3="8.19767129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35962693" y3="-1.26699489" z3="7.00429473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3591,-.0753,2.1254;-5.7358,-1.0904,2.3411;-5.5857,.1407,1.0675;-5.9361,.6361,2.744;-3.8616,.048,2.4009;-3.5118,1.0402,2.0641;-3.3114,-.6933,1.7915;-3.4748,-.1249,3.872;-3.9846,.653,4.4696;-2.3915,.061,3.9842;-3.7997,-1.5073,4.4345;-3.4273,-2.2982,3.7583;-4.8941,-1.6688,4.4902;-3.2413,-1.8254,5.7961;-1.8116,-1.1714,7.7749;-1.2042,-2.015,7.4079;-2.2407,-1.5356,8.7268;-.9319,.0527,8.0422;-1.5713,.8458,8.4734;-.5616,.4602,7.0812;.2586,-.2125,8.9772;-.0162,-1.0039,9.7009;.4551,.6921,9.5797;1.567,-.5927,8.2737;2.3499,-.7183,9.0438;1.8924,.2596,7.6471;1.5124,-1.8517,7.4103;2.5133,-2.101,7.0174;1.1514,-2.721,7.9887;.8423,-1.7245,6.5425;-3.2371,-3.0753,6.1261;-3.6765,-3.0955,7.1583;-2.8939,-.8702,6.7539;-2.9766,.1764,6.4482;-5.0448,1.7642,7.3711;-4.0133,2.1075,7.5673;-5.6769,2.6579,7.2324;-5.0399,1.2132,6.415;-5.5698,.9021,8.5164;-5.6791,1.5307,9.4179;-6.589,.5499,8.2706;-4.7034,-.3016,8.8885;-5.1382,-.8013,9.7721;-3.6942,.0191,9.1983;-4.6211,-1.3932,7.8305;-4.3344,-2.5759,8.1977;-5.3596,-1.267,7.0043;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257959783869</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000615751060 0.000117213191 0.026978538524 0.008418029847</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824006 0.000004953 0.000056554 0.000086050 0.000203518 0.000378500 0.000692118 0.000994200 0.001090862 0.001201142 0.001314573 0.001805091 0.003045528 0.003535233 0.003932262 0.004332284 0.005295226 0.005616362 0.006348570 0.007593006 0.008195135 0.012371527 0.013199800 0.014559603 0.015476047 0.016790384 0.020776662 0.024140832 0.028186647 0.031003028 0.032485959 0.033038013 0.034744380 0.036053625 0.040579930 0.043932527 0.044309121 0.045341380 0.046120641 0.047793245 0.051932510 0.052138877 0.053174219 0.053698337 0.054887151 0.055382052 0.056970787 0.058350002 0.059870843 0.063763877 0.066286937 0.070033920 0.070656569 0.072387838 0.074152778 0.076318709 0.078676634 0.081062715 0.081294187 0.084327087 0.090904073 0.092983173 0.099432512 0.102141506 0.104156952 0.109957758 0.110635683 0.112244230 0.114334678 0.116409843 0.120008658 0.127673553 0.131479709 0.135813998 0.137889203 0.142444888 0.143193391 0.148599359 0.166655432 0.167526600 0.169541336 0.176772035 0.178401552 0.182286818 0.199564701 0.204160993 0.206709429 0.215216569 0.224231369 0.237361330 0.242990281 0.277892869 0.297127950 0.314883186 0.354925050 0.369938639 0.397737807 0.429634265 0.470401595 0.515165519 0.526041807 0.596058121 0.612883633 0.620836994 0.628565139 0.704368453 0.746245782 0.756597897 0.764207606 0.765860402 0.777180396 0.780470088 0.787878027 0.793822655 0.796712429 0.799063680 0.805420327 0.813011996 0.829791577 0.840797739 0.844020722 0.850229362 0.853394306 0.863261333 0.888346076 0.893209803 0.896614170 0.905348240 0.915726336 0.918966133 0.924224918 0.935991979 1.059174971 1.087591482 1.277761542</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="-5.37832857" y3="-0.08150498" z3="2.13149626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.74987538" y3="-1.09735415" z3="2.35218803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.61176155" y3="0.1304149" z3="1.07419082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.95460027" y3="0.62936219" z3="2.7511905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.87968844" y3="0.04841667" z3="2.39804826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.53601543" y3="1.04147542" z3="2.05760705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.33014004" y3="-0.69157098" z3="1.78650466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.48328874" y3="-0.12128436" z3="3.86709978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.99289011" y3="0.65494006" z3="4.46696745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40009848" y3="0.06941194" z3="3.97280862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79921387" y3="-1.50459942" z3="4.43196353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42629203" y3="-2.2939916" z3="3.75440152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.89259618" y3="-1.67099991" z3="4.49213592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.23370541" y3="-1.82119601" z3="5.79122971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.80545671" y3="-1.17037129" z3="7.77152885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19741856" y3="-2.01351494" z3="7.40410968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23838177" y3="-1.5374114" z3="8.72071708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92497195" y3="0.05107433" z3="8.04787914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56500584" y3="0.84411617" z3="8.47837201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54816228" y3="0.46110453" z3="7.09057705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25917974" y3="-0.22097341" z3="8.98917927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.02135735" y3="-1.01661869" z3="9.70596108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.45271149" y3="0.67945959" z3="9.59878575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57192617" y3="-0.59842688" z3="8.29220828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34908836" y3="-0.73102172" z3="9.0670445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.90339861" y3="0.25769933" z3="7.6740612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52116496" y3="-1.85110674" z3="7.41946885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.52407756" y3="-2.09829824" z3="7.03048543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15618465" y3="-2.72432764" z3="7.98943585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.85595724" y3="-1.71710387" z3="6.54879891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.22794676" y3="-3.07117606" z3="6.1222199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67381177" y3="-3.09022028" z3="7.1545832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88295996" y3="-0.86519728" z3="6.74677402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96617102" y3="0.18177588" z3="6.442941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.04254812" y3="1.7667249" z3="7.36342606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01199808" y3="2.11186684" z3="7.56126652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.67603574" y3="2.65922171" z3="7.22358869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.03508374" y3="1.21571133" z3="6.40748242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56793838" y3="0.90393398" z3="8.50799771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67865062" y3="1.53203021" z3="9.40953989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5865705" y3="0.55082424" z3="8.26110111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.70079077" y3="-0.29920717" z3="8.8804043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13623606" y3="-0.79948465" z3="9.76362901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.69189951" y3="0.02216832" z3="9.19128044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61815581" y3="-1.38997667" z3="7.82194793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33193745" y3="-2.5727702" z3="8.18787615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35318959" y3="-1.26268671" z3="6.99284847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3783,-.0815,2.1315;-5.7499,-1.0974,2.3522;-5.6118,.1304,1.0742;-5.9546,.6294,2.7512;-3.8797,.0484,2.398;-3.536,1.0415,2.0576;-3.3301,-.6916,1.7865;-3.4833,-.1213,3.8671;-3.9929,.6549,4.467;-2.4001,.0694,3.9728;-3.7992,-1.5046,4.432;-3.4263,-2.294,3.7544;-4.8926,-1.671,4.4921;-3.2337,-1.8212,5.7912;-1.8055,-1.1704,7.7715;-1.1974,-2.0135,7.4041;-2.2384,-1.5374,8.7207;-.925,.0511,8.0479;-1.565,.8441,8.4784;-.5482,.4611,7.0906;.2592,-.221,8.9892;-.0214,-1.0166,9.706;.4527,.6795,9.5988;1.5719,-.5984,8.2922;2.3491,-.731,9.067;1.9034,.2577,7.6741;1.5212,-1.8511,7.4195;2.5241,-2.0983,7.0305;1.1562,-2.7243,7.9894;.856,-1.7171,6.5488;-3.2279,-3.0712,6.1222;-3.6738,-3.0902,7.1546;-2.883,-.8652,6.7468;-2.9662,.1818,6.4429;-5.0425,1.7667,7.3634;-4.012,2.1119,7.5613;-5.676,2.6592,7.2236;-5.0351,1.2157,6.4075;-5.5679,.9039,8.508;-5.6787,1.532,9.4095;-6.5866,.5508,8.2611;-4.7008,-.2992,8.8804;-5.1362,-.7995,9.7636;-3.6919,.0222,9.1913;-4.6182,-1.39,7.8219;-4.3319,-2.5728,8.1879;-5.3532,-1.2627,6.9928;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257985001354</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000435615123 0.000073239603 0.027511976094 0.008420164305</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125825146 0.000023183 0.000052531 0.000086055 0.000218518 0.000369919 0.000683628 0.000995034 0.001090387 0.001198397 0.001311942 0.001806087 0.003044403 0.003535223 0.003931945 0.004339857 0.005295250 0.005616440 0.006349974 0.007595026 0.008195416 0.012374053 0.013199625 0.014560908 0.015476004 0.016792374 0.020776892 0.024157818 0.028187781 0.031003068 0.032486792 0.033038037 0.034744358 0.036053674 0.040583342 0.043932473 0.044309819 0.045341359 0.046122380 0.047792985 0.051935119 0.052139099 0.053174436 0.053698319 0.054887081 0.055381973 0.056972889 0.058349846 0.059871592 0.063766796 0.066292958 0.070033695 0.070656638 0.072388494 0.074152933 0.076318570 0.078676681 0.081063726 0.081294335 0.084327104 0.090904649 0.092983107 0.099432642 0.102141676 0.104156908 0.109957687 0.110639154 0.112244752 0.114334764 0.116409867 0.120015772 0.127674170 0.131479920 0.135813985 0.137889707 0.142449856 0.143201461 0.148599425 0.166656047 0.167527694 0.169541407 0.176771898 0.178402589 0.182287049 0.199564845 0.204161189 0.206709408 0.215216572 0.224236879 0.237365385 0.242989859 0.277892928 0.297127956 0.314883601 0.354925047 0.369939038 0.397738751 0.429634345 0.470401484 0.515165942 0.526041795 0.596058152 0.612883691 0.620837369 0.628565241 0.704368917 0.746245798 0.756597767 0.764207593 0.765860565 0.777180750 0.780470538 0.787878496 0.793822768 0.796712439 0.799064844 0.805420351 0.813012154 0.829793474 0.840797995 0.844023360 0.850229345 0.853394082 0.863261540 0.888346550 0.893212760 0.896619399 0.905348275 0.915726758 0.918968363 0.924225957 0.935999135 1.059176910 1.087618029 1.277770543</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="-5.39828821" y3="-0.08637556" z3="2.13860639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.76380104" y3="-1.10406664" z3="2.36071917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.63927353" y3="0.12523964" z3="1.08295509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.97410891" y3="0.62132412" z3="2.76236053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.89854773" y3="0.05037859" z3="2.39582106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.56178656" y3="1.04523663" z3="2.05373255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.34944058" y3="-0.6866834" z3="1.78030972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.49192669" y3="-0.11835162" z3="3.86230316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.00205507" y3="0.65462742" z3="4.46592336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40911671" y3="0.07795252" z3="3.96142957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.7973505" y3="-1.50379332" z3="4.42743663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.42186537" y3="-2.29052034" z3="3.74815084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88955223" y3="-1.67688704" z3="4.49062984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.22796767" y3="-1.81918473" z3="5.78522102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7998111" y3="-1.17078382" z3="7.76582831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.18988638" y3="-2.01140382" z3="7.39580594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23505921" y3="-1.54337098" z3="8.71177128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92082905" y3="0.04952932" z3="8.05165748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5628896" y3="0.84140525" z3="8.4812317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53762111" y3="0.46289418" z3="7.09831932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25703286" y3="-0.22696457" z3="8.99977616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.02889507" y3="-1.02523564" z3="9.71139573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.44689554" y3="0.67079289" z3="9.61438446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57456522" y3="-0.60254989" z3="8.31077456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34585362" y3="-0.73915974" z3="9.09071885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9113866" y3="0.25583458" z3="7.69883597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52932318" y3="-1.85138723" z3="7.43241866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.53488241" y3="-2.0975305" z3="7.04956214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15975157" y3="-2.72673217" z3="7.99601008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.87041178" y3="-1.71324126" z3="6.55765225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.22123056" y3="-3.06904176" z3="6.11624531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66819772" y3="-3.08825093" z3="7.14847151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87635862" y3="-0.86339047" z3="6.74089573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95848301" y3="0.18383678" z3="6.43741545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.03638735" y3="1.7697727" z3="7.35595018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.00620154" y3="2.11514327" z3="7.555286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.669906" y3="2.66211564" z3="7.21500964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.02726086" y3="1.21858404" z3="6.40010635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56318905" y3="0.90679056" z3="8.49974413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.67492134" y3="1.53467581" z3="9.401333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58159142" y3="0.55378037" z3="8.25159431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.69646625" y3="-0.29654895" z3="8.87261166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13278489" y3="-0.7971715" z3="9.75507203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.68785246" y3="0.02445941" z3="9.18455924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61245238" y3="-1.38680805" z3="7.81389309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32733758" y3="-2.57002525" z3="8.18083404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34689343" y3="-1.25957725" z3="6.98458834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3983,-.0864,2.1386;-5.7638,-1.1041,2.3607;-5.6393,.1252,1.083;-5.9741,.6213,2.7624;-3.8985,.0504,2.3958;-3.5618,1.0452,2.0537;-3.3494,-.6867,1.7803;-3.4919,-.1184,3.8623;-4.0021,.6546,4.4659;-2.4091,.078,3.9614;-3.7974,-1.5038,4.4274;-3.4219,-2.2905,3.7482;-4.8896,-1.6769,4.4906;-3.228,-1.8192,5.7852;-1.7998,-1.1708,7.7658;-1.1899,-2.0114,7.3958;-2.2351,-1.5434,8.7118;-.9208,.0495,8.0517;-1.5629,.8414,8.4812;-.5376,.4629,7.0983;.257,-.227,8.9998;-.0289,-1.0252,9.7114;.4469,.6708,9.6144;1.5746,-.6025,8.3108;2.3459,-.7392,9.0907;1.9114,.2558,7.6988;1.5293,-1.8514,7.4324;2.5349,-2.0975,7.0496;1.1598,-2.7267,7.996;.8704,-1.7132,6.5577;-3.2212,-3.069,6.1162;-3.6682,-3.0883,7.1485;-2.8764,-.8634,6.7409;-2.9585,.1838,6.4374;-5.0364,1.7698,7.356;-4.0062,2.1151,7.5553;-5.6699,2.6621,7.215;-5.0273,1.2186,6.4001;-5.5632,.9068,8.4997;-5.6749,1.5347,9.4013;-6.5816,.5538,8.2516;-4.6965,-.2965,8.8726;-5.1328,-.7972,9.7551;-3.6879,.0245,9.1846;-4.6125,-1.3868,7.8139;-4.3273,-2.57,8.1808;-5.3469,-1.2596,6.9846;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258002146930</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000375986200 0.000053763855 0.026800494403 0.008417759444</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824780 0.000026182 0.000065147 0.000086531 0.000206056 0.000364862 0.000686040 0.000994990 0.001090641 0.001200172 0.001315736 0.001806218 0.003046918 0.003535213 0.003932250 0.004340779 0.005295399 0.005616486 0.006349976 0.007595259 0.008195372 0.012374130 0.013200174 0.014561558 0.015476128 0.016792217 0.020776934 0.024161816 0.028188393 0.031003101 0.032486872 0.033038033 0.034744384 0.036053649 0.040584536 0.043932409 0.044310410 0.045341368 0.046123114 0.047792871 0.051935621 0.052138996 0.053174371 0.053698174 0.054887111 0.055381913 0.056972831 0.058349959 0.059871731 0.063768408 0.066293135 0.070033402 0.070656730 0.072388371 0.074152956 0.076318424 0.078677336 0.081065025 0.081294251 0.084327145 0.090904608 0.092983087 0.099432720 0.102141818 0.104156883 0.109957748 0.110640013 0.112245093 0.114334827 0.116409870 0.120016850 0.127674023 0.131479933 0.135813862 0.137890122 0.142451926 0.143202466 0.148599668 0.166656091 0.167527560 0.169541276 0.176771775 0.178402812 0.182287110 0.199565504 0.204161166 0.206709531 0.215216878 0.224236269 0.237363241 0.242989721 0.277893424 0.297127987 0.314883583 0.354925474 0.369939551 0.397739025 0.429635409 0.470401745 0.515166534 0.526041777 0.596058281 0.612883882 0.620837721 0.628565258 0.704368980 0.746246386 0.756598216 0.764207784 0.765860454 0.777180966 0.780470778 0.787878580 0.793822810 0.796712441 0.799064823 0.805420476 0.813012280 0.829794350 0.840798180 0.844023559 0.850229363 0.853393909 0.863261710 0.888348354 0.893212938 0.896619703 0.905348866 0.915727755 0.918968308 0.924226595 0.936000893 1.059177268 1.087634234 1.277771676</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="-5.41754558" y3="-0.0907823" z3="2.14620776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.77652462" y3="-1.11093695" z3="2.36774416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.66607402" y3="0.12241649" z3="1.09261284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.99322968" y3="0.61227643" z3="2.77539164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.91695883" y3="0.05305315" z3="2.39464587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.58748255" y3="1.05044175" z3="2.05282869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.36780934" y3="-0.67975157" z3="1.77407425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.50071441" y3="-0.11692085" z3="3.85830844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01195208" y3="0.65162531" z3="4.46664111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41852181" y3="0.08543679" z3="3.95174114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79518834" y3="-1.50531678" z3="4.42166765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.41469449" y3="-2.28816576" z3="3.74058525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88596486" y3="-1.68664647" z3="4.48559331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.22291661" y3="-1.81960282" z3="5.77854576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7952243" y3="-1.17332816" z3="7.76013326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.18284268" y3="-2.01159584" z3="7.38855082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23319302" y3="-1.5506197" z3="8.70305983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9187752" y3="0.04674357" z3="8.05410465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56383301" y3="0.83742616" z3="8.4813604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52972588" y3="0.46236582" z3="7.10417504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25287432" y3="-0.23152726" z3="9.00940023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.03742132" y3="-1.03207951" z3="9.71665185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.43769486" y3="0.6645403" z3="9.62801137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57556643" y3="-0.60421109" z3="8.32877109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.34110631" y3="-0.7430268" z3="9.11396804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.91650632" y3="0.25631514" z3="7.72216961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53741775" y3="-1.85023939" z3="7.44605515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.54593406" y3="-2.09478185" z3="7.0699397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16398806" y3="-2.72754477" z3="8.00402533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.88504351" y3="-1.70949155" z3="6.56680812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.21688379" y3="-3.06921215" z3="6.11074281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66682479" y3="-3.0867247" z3="7.14273792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86935557" y3="-0.86356848" z3="6.73319328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95017112" y3="0.18383256" z3="6.42996549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.02709687" y3="1.77410572" z3="7.35007716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.99678571" y3="2.11834968" z3="7.55065547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.65969353" y3="2.66713521" z3="7.20951896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.01761602" y3="1.22396136" z3="6.39370035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55570567" y3="0.91036241" z3="8.49240738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.66755311" y3="1.53731472" z3="9.39462221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57424063" y3="0.55862044" z3="8.2430166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.69052804" y3="-0.29426808" z3="8.86463996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12752509" y3="-0.79475422" z3="9.74682977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.68155443" y3="0.02526612" z3="9.17683689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60822305" y3="-1.38417245" z3="7.80541595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32576231" y3="-2.56797643" z3="8.17197293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34150325" y3="-1.25500592" z3="6.97524628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4175,-.0908,2.1462;-5.7765,-1.1109,2.3677;-5.6661,.1224,1.0926;-5.9932,.6123,2.7754;-3.917,.0531,2.3946;-3.5875,1.0504,2.0528;-3.3678,-.6798,1.7741;-3.5007,-.1169,3.8583;-4.012,.6516,4.4666;-2.4185,.0854,3.9517;-3.7952,-1.5053,4.4217;-3.4147,-2.2882,3.7406;-4.886,-1.6866,4.4856;-3.2229,-1.8196,5.7785;-1.7952,-1.1733,7.7601;-1.1828,-2.0116,7.3886;-2.2332,-1.5506,8.7031;-.9188,.0467,8.0541;-1.5638,.8374,8.4814;-.5297,.4624,7.1042;.2529,-.2315,9.0094;-.0374,-1.0321,9.7167;.4377,.6645,9.628;1.5756,-.6042,8.3288;2.3411,-.743,9.114;1.9165,.2563,7.7222;1.5374,-1.8502,7.4461;2.5459,-2.0948,7.0699;1.164,-2.7275,8.004;.885,-1.7095,6.5668;-3.2169,-3.0692,6.1107;-3.6668,-3.0867,7.1427;-2.8694,-.8636,6.7332;-2.9502,.1838,6.43;-5.0271,1.7741,7.3501;-3.9968,2.1183,7.5507;-5.6597,2.6671,7.2095;-5.0176,1.224,6.3937;-5.5557,.9104,8.4924;-5.6676,1.5373,9.3946;-6.5742,.5586,8.243;-4.6905,-.2943,8.8646;-5.1275,-.7948,9.7468;-3.6816,.0253,9.1768;-4.6082,-1.3842,7.8054;-4.3258,-2.568,8.172;-5.3415,-1.255,6.9752;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258014816512</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000309162829 0.000047082474 0.025266538935 0.008422183694</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824768 0.000030175 0.000062906 0.000076326 0.000220422 0.000364039 0.000684325 0.000995208 0.001090583 0.001200155 0.001315961 0.001806231 0.003047659 0.003535177 0.003932381 0.004341632 0.005295282 0.005616601 0.006349953 0.007595302 0.008195365 0.012374061 0.013199877 0.014561751 0.015476188 0.016792276 0.020776654 0.024163677 0.028188843 0.031003091 0.032486957 0.033037987 0.034744383 0.036053678 0.040584689 0.043932365 0.044310778 0.045341332 0.046123295 0.047792689 0.051935730 0.052138897 0.053174326 0.053698054 0.054886953 0.055381817 0.056972799 0.058349854 0.059871791 0.063768628 0.066293146 0.070032935 0.070656510 0.072388684 0.074152982 0.076318302 0.078677165 0.081065064 0.081294197 0.084327165 0.090904591 0.092982980 0.099432742 0.102141975 0.104156880 0.109957481 0.110640589 0.112245034 0.114334799 0.116409918 0.120017937 0.127673930 0.131479897 0.135813727 0.137890262 0.142452499 0.143203118 0.148599682 0.166656228 0.167527507 0.169541117 0.176771614 0.178402876 0.182287294 0.199565757 0.204161151 0.206709529 0.215216085 0.224236552 0.237361703 0.242991123 0.277893309 0.297127893 0.314883809 0.354925662 0.369939753 0.397739134 0.429635923 0.470401681 0.515166594 0.526041784 0.596058216 0.612883925 0.620837742 0.628565164 0.704368824 0.746246395 0.756598185 0.764207834 0.765860449 0.777180982 0.780470928 0.787878594 0.793822814 0.796712506 0.799064907 0.805420554 0.813012303 0.829794415 0.840798232 0.844023905 0.850229403 0.853393882 0.863261713 0.888348332 0.893212956 0.896619820 0.905348904 0.915727892 0.918968202 0.924226340 0.936001372 1.059180298 1.087642460 1.277773101</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="-5.43608336" y3="-0.09496101" z3="2.15164142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.78938714" y3="-1.11733711" z3="2.37202031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.69134056" y3="0.12023317" z3="1.10006698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.01142213" y3="0.60368166" z3="2.78606009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.93481496" y3="0.05491048" z3="2.39224251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.61164918" y3="1.05448036" z3="2.05079685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.38588303" y3="-0.67413046" z3="1.76706941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.50986135" y3="-0.11615868" z3="3.85332229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02183991" y3="0.64848036" z3="4.46589466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42825713" y3="0.09147723" z3="3.94152334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79469075" y3="-1.50704575" z3="4.41514195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4104614" y3="-2.28647764" z3="3.73219688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88419067" y3="-1.69532884" z3="4.48034914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.21961296" y3="-1.82058712" z3="5.77104868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79102898" y3="-1.1758278" z3="7.75238754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.17561831" y3="-2.01061787" z3="7.37808423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23058344" y3="-1.55920885" z3="8.6921004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91826559" y3="0.04481908" z3="8.05494478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56706401" y3="0.83365773" z3="8.47991142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52345012" y3="0.46332858" z3="7.10862157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24722369" y3="-0.23392518" z3="9.01776186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.04721773" y3="-1.03586904" z3="9.72168431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.42667206" y3="0.66132548" z3="9.63911465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57533288" y3="-0.60413205" z3="8.34637809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.33516633" y3="-0.7429137" z3="9.13709399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.91972922" y3="0.25748111" z3="7.74338714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54545361" y3="-1.84919674" z3="7.46208605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.55729165" y3="-2.092651" z3="7.09418392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.16798766" y3="-2.72729327" z3="8.0159955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.90042305" y3="-1.70796267" z3="6.57753064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.21351219" y3="-3.06996493" z3="6.10360808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66437033" y3="-3.0868223" z3="7.13562137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86435278" y3="-0.86457286" z3="6.72520861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94370787" y3="0.18286835" z3="6.42167605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.01392296" y3="1.77909763" z3="7.34773119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98280183" y3="2.11972719" z3="7.55039403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.64372034" y3="2.67435077" z3="7.2086907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.00491739" y3="1.23139375" z3="6.38999457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54641639" y3="0.91391384" z3="8.48715242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.65808507" y3="1.53901078" z3="9.39067432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56547689" y3="0.56531625" z3="8.23540156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.68484591" y3="-0.29371613" z3="8.85806941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12421185" y3="-0.7945057" z3="9.73889165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.67536957" y3="0.0223618" z3="9.1720442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60392699" y3="-1.38241457" z3="7.79761468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32315333" y3="-2.56700868" z3="8.16403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33724976" y3="-1.25194838" z3="6.96790838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4361,-.095,2.1516;-5.7894,-1.1173,2.372;-5.6913,.1202,1.1001;-6.0114,.6037,2.7861;-3.9348,.0549,2.3922;-3.6116,1.0545,2.0508;-3.3859,-.6741,1.7671;-3.5099,-.1162,3.8533;-4.0218,.6485,4.4659;-2.4283,.0915,3.9415;-3.7947,-1.507,4.4151;-3.4105,-2.2865,3.7322;-4.8842,-1.6953,4.4803;-3.2196,-1.8206,5.771;-1.791,-1.1758,7.7524;-1.1756,-2.0106,7.3781;-2.2306,-1.5592,8.6921;-.9183,.0448,8.0549;-1.5671,.8337,8.4799;-.5235,.4633,7.1086;.2472,-.2339,9.0178;-.0472,-1.0359,9.7217;.4267,.6613,9.6391;1.5753,-.6041,8.3464;2.3352,-.7429,9.1371;1.9197,.2575,7.7434;1.5455,-1.8492,7.4621;2.5573,-2.0927,7.0942;1.168,-2.7273,8.016;.9004,-1.708,6.5775;-3.2135,-3.07,6.1036;-3.6644,-3.0868,7.1356;-2.8644,-.8646,6.7252;-2.9437,.1829,6.4217;-5.0139,1.7791,7.3477;-3.9828,2.1197,7.5504;-5.6437,2.6744,7.2087;-5.0049,1.2314,6.39;-5.5464,.9139,8.4872;-5.6581,1.539,9.3907;-6.5655,.5653,8.2354;-4.6848,-.2937,8.8581;-5.1242,-.7945,9.7389;-3.6754,.0224,9.172;-4.6039,-1.3824,7.7976;-4.3232,-2.567,8.164;-5.3372,-1.2519,6.9679;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258024437656</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000286107553 0.000041278631 0.023797871991 0.008414494992</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001572835093 0.001048556729</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125824770 0.000031041 0.000066184 0.000078732 0.000215136 0.000363679 0.000684288 0.000995306 0.001090649 0.001200496 0.001316443 0.001806368 0.003048263 0.003535137 0.003932367 0.004341905 0.005295246 0.005616659 0.006349874 0.007595501 0.008195365 0.012374026 0.013199670 0.014562059 0.015476211 0.016792258 0.020776364 0.024165195 0.028189009 0.031003097 0.032486960 0.033037942 0.034744385 0.036053715 0.040584764 0.043932349 0.044311042 0.045341305 0.046123523 0.047792505 0.051935926 0.052138830 0.053174004 0.053697748 0.054886906 0.055381717 0.056972758 0.058349825 0.059871616 0.063768970 0.066292817 0.070032259 0.070656341 0.072388376 0.074152971 0.076318089 0.078677111 0.081065186 0.081294150 0.084327155 0.090904527 0.092982911 0.099432740 0.102142046 0.104156874 0.109957253 0.110640948 0.112245063 0.114334506 0.116409907 0.120018137 0.127673754 0.131479902 0.135813519 0.137890205 0.142453057 0.143203261 0.148599945 0.166656211 0.167527506 0.169540939 0.176771558 0.178402881 0.182287330 0.199565938 0.204161054 0.206709611 0.215215280 0.224235356 0.237359929 0.242990459 0.277893351 0.297127810 0.314883694 0.354925751 0.369939732 0.397739222 0.429636076 0.470401639 0.515167241 0.526041784 0.596058068 0.612883926 0.620837791 0.628564981 0.704368829 0.746246923 0.756598289 0.764207801 0.765860443 0.777180994 0.780470867 0.787878678 0.793822862 0.796712466 0.799064857 0.805420724 0.813012380 0.829794669 0.840798328 0.844023896 0.850229332 0.853393884 0.863261731 0.888348825 0.893213010 0.896620371 0.905348911 0.915728314 0.918968149 0.924226080 0.936001886 1.059180524 1.087648109 1.277773667</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="-5.45346613" y3="-0.100274" z3="2.15596465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.80055895" y3="-1.12508051" z3="2.37504803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.71479769" y3="0.1166137" z3="1.10624005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.02938193" y3="0.59360894" z3="2.79505922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.95184578" y3="0.05667687" z3="2.38997126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.63544705" y3="1.05874834" z3="2.04945769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.40208429" y3="-0.66803027" z3="1.76051197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.51936511" y3="-0.11563354" z3="3.84869806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.03329053" y3="0.64447999" z3="4.46523377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43862678" y3="0.09815717" z3="3.93274371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79390142" y3="-1.50940956" z3="4.40825044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40446043" y3="-2.28488143" z3="3.72364651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88197298" y3="-1.70567777" z3="4.47340735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.21675107" y3="-1.82216177" z3="5.76347621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78754845" y3="-1.17900799" z3="7.7449889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.16907467" y3="-2.01074293" z3="7.3687542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2289952" y3="-1.56756605" z3="8.68177275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91858952" y3="0.04235425" z3="8.055124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57129043" y3="0.82960223" z3="8.47703216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51834668" y3="0.46292252" z3="7.11205384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2407937" y3="-0.23591143" z3="9.02544358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.05726017" y3="-1.0393691" z3="9.72613564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.41430414" y3="0.6587573" z3="9.64938683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5743435" y3="-0.60293964" z3="8.36324365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.32851937" y3="-0.74140359" z3="9.15946665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92175556" y3="0.26006752" z3="7.76389399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5531466" y3="-1.84706984" z3="7.47725673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.56828987" y3="-2.08907568" z3="7.11759922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17193995" y3="-2.72624423" z3="8.02697415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.91555578" y3="-1.70546203" z3="6.58735835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.21158939" y3="-3.07135192" z3="6.09688772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66467346" y3="-3.08681859" z3="7.12873653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85936249" y3="-0.86603188" z3="6.71661802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93725697" y3="0.18146414" z3="6.41297777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.99867962" y3="1.78505729" z3="7.34762259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96647004" y3="2.12091603" z3="7.55271918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.62481476" y3="2.68327315" z3="7.21103875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.99067236" y3="1.24072148" z3="6.38798959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5359247" y3="0.91789772" z3="8.48326742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.64699888" y3="1.54043578" z3="9.38863577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5557351" y3="0.5735203" z3="8.22873879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.67909713" y3="-0.29374299" z3="8.85198928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12116858" y3="-0.79482463" z3="9.73133057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.66876172" y3="0.01773459" z3="9.16778182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60106995" y3="-1.38093772" z3="7.78984715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32297472" y3="-2.56643241" z3="8.15498359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33382738" y3="-1.24759053" z3="6.95999376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4535,-.1003,2.156;-5.8006,-1.1251,2.375;-5.7148,.1166,1.1062;-6.0294,.5936,2.7951;-3.9518,.0567,2.39;-3.6354,1.0587,2.0495;-3.4021,-.668,1.7605;-3.5194,-.1156,3.8487;-4.0333,.6445,4.4652;-2.4386,.0982,3.9327;-3.7939,-1.5094,4.4083;-3.4045,-2.2849,3.7236;-4.882,-1.7057,4.4734;-3.2168,-1.8222,5.7635;-1.7875,-1.179,7.745;-1.1691,-2.0107,7.3688;-2.229,-1.5676,8.6818;-.9186,.0424,8.0551;-1.5713,.8296,8.477;-.5183,.4629,7.1121;.2408,-.2359,9.0254;-.0573,-1.0394,9.7261;.4143,.6588,9.6494;1.5743,-.6029,8.3632;2.3285,-.7414,9.1595;1.9218,.2601,7.7639;1.5531,-1.8471,7.4773;2.5683,-2.0891,7.1176;1.1719,-2.7262,8.027;.9156,-1.7055,6.5874;-3.2116,-3.0714,6.0969;-3.6647,-3.0868,7.1287;-2.8594,-.866,6.7166;-2.9373,.1815,6.413;-4.9987,1.7851,7.3476;-3.9665,2.1209,7.5527;-5.6248,2.6833,7.211;-4.9907,1.2407,6.388;-5.5359,.9179,8.4833;-5.647,1.5404,9.3886;-6.5557,.5735,8.2287;-4.6791,-.2937,8.852;-5.1212,-.7948,9.7313;-3.6688,.0177,9.1678;-4.6011,-1.3809,7.7898;-4.323,-2.5664,8.155;-5.3338,-1.2476,6.96;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258031873193</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000209713119 0.000036149894 0.027290761142 0.008416233990</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002145788507 0.001430525671</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125824768 0.000035764 0.000052876 0.000074163 0.000223103 0.000363627 0.000684160 0.000995446 0.001090664 0.001200548 0.001317148 0.001806486 0.003048511 0.003534998 0.003932334 0.004342134 0.005295132 0.005616705 0.006349830 0.007595421 0.008195365 0.012374075 0.013199598 0.014562041 0.015476221 0.016792262 0.020776048 0.024165889 0.028189004 0.031003116 0.032486964 0.033037893 0.034744396 0.036053727 0.040584583 0.043932344 0.044311231 0.045341275 0.046123524 0.047792302 0.051935873 0.052138728 0.053173797 0.053697442 0.054886792 0.055381618 0.056972668 0.058349798 0.059871384 0.063768603 0.066292567 0.070031533 0.070656117 0.072388149 0.074152977 0.076317873 0.078677007 0.081065187 0.081294107 0.084327100 0.090904456 0.092982791 0.099432732 0.102142063 0.104156856 0.109956956 0.110641010 0.112244959 0.114334137 0.116409901 0.120018348 0.127673575 0.131479806 0.135813308 0.137890093 0.142452721 0.143203479 0.148599858 0.166656203 0.167527437 0.169540727 0.176771434 0.178402915 0.182287357 0.199566028 0.204160927 0.206709599 0.215213558 0.224234271 0.237358313 0.242989587 0.277893319 0.297127593 0.314883505 0.354925748 0.369939650 0.397739235 0.429636128 0.470401573 0.515167215 0.526041787 0.596057819 0.612883924 0.620837814 0.628564751 0.704368771 0.746246917 0.756598359 0.764207768 0.765860353 0.777180998 0.780470754 0.787878698 0.793822867 0.796712339 0.799064807 0.805420706 0.813012365 0.829794680 0.840798257 0.844023824 0.850229246 0.853393683 0.863261708 0.888348678 0.893212834 0.896620170 0.905348897 0.915728321 0.918967935 0.924225758 0.936001830 1.059180554 1.087649264 1.277773880</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="-5.46960474" y3="-0.10473119" z3="2.15808438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81186712" y3="-1.13131854" z3="2.37614368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.73582895" y3="0.11341248" z3="1.10988093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.04574583" y3="0.5854461" z3="2.80093633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.96777586" y3="0.05768325" z3="2.38665567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.65664706" y3="1.06156395" z3="2.04679883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.41764388" y3="-0.66368963" z3="1.75374514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52902602" y3="-0.11542782" z3="3.84343379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.04405628" y3="0.64121434" z3="4.46325369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44899531" y3="0.10299448" z3="3.92386158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79559307" y3="-1.51121913" z3="4.40133757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.4034221" y3="-2.28358936" z3="3.71483125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88247006" y3="-1.71307864" z3="4.46782517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.2155051" y3="-1.82371883" z3="5.75545076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78406002" y3="-1.18191545" z3="7.7358588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.16219337" y3="-2.00958171" z3="7.35629667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22583651" y3="-1.57690208" z3="8.66978781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91986762" y3="0.04088412" z3="8.05376826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.57709709" y3="0.82592067" z3="8.47277884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51441711" y3="0.46407369" z3="7.11404734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23355455" y3="-0.23574687" z3="9.03168076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.06801308" y3="-1.03955925" z3="9.73038945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40119284" y3="0.65923486" z3="9.6566954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57254197" y3="-0.60059681" z3="8.37933317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.32118932" y3="-0.7365544" z3="9.18114597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92243201" y3="0.26242605" z3="7.78163546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56073302" y3="-1.84575451" z3="7.49478058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.57946937" y3="-2.08724832" z3="7.14488998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17532601" y3="-2.72452104" z3="8.04206867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.93145368" y3="-1.70589386" z3="6.59873945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.21020947" y3="-3.07279585" z3="6.08893757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6636832" y3="-3.08780088" z3="7.12089431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85593318" y3="-0.86777872" z3="6.70805512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93277372" y3="0.17974095" z3="6.40428455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.98175158" y3="1.79069112" z3="7.35003992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9480708" y3="2.1204493" z3="7.55769414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.6032782" y3="2.692647" z3="7.21694268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.97549518" y3="1.25072537" z3="6.38796243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52444975" y3="0.92106367" z3="8.48119034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.63478237" y3="1.5405194" z3="9.38876973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54516482" y3="0.58171782" z3="8.22347481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.67316989" y3="-0.29528848" z3="8.84723229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11861027" y3="-0.79693957" z3="9.72457559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6619486" y3="0.01074394" z3="9.16545688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59786966" y3="-1.38043849" z3="7.7829401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32143068" y3="-2.56697699" z3="8.14667769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33108926" y3="-1.24474883" z3="6.9540883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4696,-.1047,2.1581;-5.8119,-1.1313,2.3761;-5.7358,.1134,1.1099;-6.0457,.5854,2.8009;-3.9678,.0577,2.3867;-3.6566,1.0616,2.0468;-3.4176,-.6637,1.7537;-3.529,-.1154,3.8434;-4.0441,.6412,4.4633;-2.449,.103,3.9239;-3.7956,-1.5112,4.4013;-3.4034,-2.2836,3.7148;-4.8825,-1.7131,4.4678;-3.2155,-1.8237,5.7555;-1.7841,-1.1819,7.7359;-1.1622,-2.0096,7.3563;-2.2258,-1.5769,8.6698;-.9199,.0409,8.0538;-1.5771,.8259,8.4728;-.5144,.4641,7.114;.2336,-.2357,9.0317;-.068,-1.0396,9.7304;.4012,.6592,9.6567;1.5725,-.6006,8.3793;2.3212,-.7366,9.1811;1.9224,.2624,7.7816;1.5607,-1.8458,7.4948;2.5795,-2.0872,7.1449;1.1753,-2.7245,8.0421;.9315,-1.7059,6.5987;-3.2102,-3.0728,6.0889;-3.6637,-3.0878,7.1209;-2.8559,-.8678,6.7081;-2.9328,.1797,6.4043;-4.9818,1.7907,7.35;-3.9481,2.1204,7.5577;-5.6033,2.6926,7.2169;-4.9755,1.2507,6.388;-5.5244,.9211,8.4812;-5.6348,1.5405,9.3888;-6.5452,.5817,8.2235;-4.6732,-.2953,8.8472;-5.1186,-.7969,9.7246;-3.6619,.0107,9.1655;-4.5979,-1.3804,7.7829;-4.3214,-2.567,8.1467;-5.3311,-1.2447,6.9541;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258037634901</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000233326251 0.000042130684 0.024659818707 0.008409702096</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001928629968 0.001285753312</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125824772 0.000025149 0.000057244 0.000082752 0.000222354 0.000364368 0.000684025 0.000995710 0.001090897 0.001201792 0.001317164 0.001807072 0.003048649 0.003534950 0.003932316 0.004342094 0.005295050 0.005616703 0.006349739 0.007595473 0.008195436 0.012373917 0.013199554 0.014562227 0.015476209 0.016792273 0.020775833 0.024166347 0.028188992 0.031003120 0.032486985 0.033037848 0.034744409 0.036053740 0.040584396 0.043932356 0.044311303 0.045341248 0.046123571 0.047792135 0.051935937 0.052138728 0.053173149 0.053697205 0.054886708 0.055381478 0.056972585 0.058349795 0.059871021 0.063768474 0.066292284 0.070030882 0.070655949 0.072387926 0.074153011 0.076317629 0.078676892 0.081065235 0.081294091 0.084326942 0.090904418 0.092982696 0.099432727 0.102142065 0.104156863 0.109956711 0.110641091 0.112244920 0.114333756 0.116409869 0.120018283 0.127673411 0.131479726 0.135813111 0.137889920 0.142452534 0.143203485 0.148600442 0.166656199 0.167527583 0.169540565 0.176771421 0.178402901 0.182287454 0.199566128 0.204160912 0.206709624 0.215212141 0.224232430 0.237356648 0.242988745 0.277893486 0.297127412 0.314883324 0.354925710 0.369939561 0.397739348 0.429636092 0.470401503 0.515167811 0.526041815 0.596057550 0.612883918 0.620837866 0.628564707 0.704369225 0.746247478 0.756598494 0.764207731 0.765860471 0.777181010 0.780470652 0.787878718 0.793822880 0.796712231 0.799064758 0.805420922 0.813012389 0.829794957 0.840798229 0.844023861 0.850229178 0.853394315 0.863261689 0.888349066 0.893212835 0.896620702 0.905348857 0.915728633 0.918968311 0.924225501 0.936001907 1.059180718 1.087652390 1.277774072</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="-5.48446912" y3="-0.11299875" z3="2.1592041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81858232" y3="-1.14292989" z3="2.37488292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.75467855" y3="0.10648894" z3="1.11231863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.06441157" y3="0.57091821" z3="2.80541348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.98325563" y3="0.05998619" z3="2.38492418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.68045799" y3="1.0673194" z3="2.04724492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.42902141" y3="-0.65546433" z3="1.74877867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54004168" y3="-0.11410857" z3="3.84020961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.06009402" y3="0.63655709" z3="4.46323167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46153453" y3="0.11282256" z3="3.91900334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79447147" y3="-1.51372757" z3="4.39455355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3947532" y3="-2.28105594" z3="3.70642007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87966832" y3="-1.7257255" z3="4.4594417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.21334536" y3="-1.82535756" z3="5.74835425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78153974" y3="-1.18449794" z3="7.72884243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.15692205" y3="-2.00952722" z3="7.34787923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22441708" y3="-1.58351116" z3="8.66056798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92076015" y3="0.03906348" z3="8.05232812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58136154" y3="0.82329799" z3="8.46738587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5102758" y3="0.46298705" z3="7.11522365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22683377" y3="-0.23640436" z3="9.03743538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.07816349" y3="-1.0410848" z3="9.73375155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3890581" y3="0.65851592" z3="9.66407454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.57061751" y3="-0.5990057" z3="8.39398851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.31378729" y3="-0.73468819" z3="9.20102993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92373904" y3="0.26503138" z3="7.79935232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56631025" y3="-1.84365547" z3="7.50848102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.58778187" y3="-2.08438554" z3="7.16649605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17700177" y3="-2.7231582" z3="8.05205126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.94426628" y3="-1.70346361" z3="6.60748769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20870118" y3="-3.0743046" z3="6.08245465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66452484" y3="-3.08828779" z3="7.11402086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85248198" y3="-0.86929847" z3="6.70017919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92808426" y3="0.17819477" z3="6.3961415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.96288506" y3="1.7980063" z3="7.35385116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92757366" y3="2.12018569" z3="7.56555132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.57861838" y3="2.70453273" z3="7.22462901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.9579299" y3="1.26355853" z3="6.38871269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51328962" y3="0.92527533" z3="8.47892469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.62374455" y3="1.54089736" z3="9.38910139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53475602" y3="0.59187902" z3="8.21631967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66887946" y3="-0.29658185" z3="8.84251324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11892009" y3="-0.79877773" z3="9.71723615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65693644" y3="0.00315288" z3="9.16434173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59615702" y3="-1.37955529" z3="7.77595696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32227667" y3="-2.56710949" z3="8.13800385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32889576" y3="-1.24066799" z3="6.94705719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4845,-.113,2.1592;-5.8186,-1.1429,2.3749;-5.7547,.1065,1.1123;-6.0644,.5709,2.8054;-3.9833,.06,2.3849;-3.6805,1.0673,2.0472;-3.429,-.6555,1.7488;-3.54,-.1141,3.8402;-4.0601,.6366,4.4632;-2.4615,.1128,3.919;-3.7945,-1.5137,4.3946;-3.3948,-2.2811,3.7064;-4.8797,-1.7257,4.4594;-3.2133,-1.8254,5.7484;-1.7815,-1.1845,7.7288;-1.1569,-2.0095,7.3479;-2.2244,-1.5835,8.6606;-.9208,.0391,8.0523;-1.5814,.8233,8.4674;-.5103,.463,7.1152;.2268,-.2364,9.0374;-.0782,-1.0411,9.7338;.3891,.6585,9.6641;1.5706,-.599,8.394;2.3138,-.7347,9.201;1.9237,.265,7.7994;1.5663,-1.8437,7.5085;2.5878,-2.0844,7.1665;1.177,-2.7232,8.0521;.9443,-1.7035,6.6075;-3.2087,-3.0743,6.0825;-3.6645,-3.0883,7.114;-2.8525,-.8693,6.7002;-2.9281,.1782,6.3961;-4.9629,1.798,7.3539;-3.9276,2.1202,7.5656;-5.5786,2.7045,7.2246;-4.9579,1.2636,6.3887;-5.5133,.9253,8.4789;-5.6237,1.5409,9.3891;-6.5348,.5919,8.2163;-4.6689,-.2966,8.8425;-5.1189,-.7988,9.7172;-3.6569,.0032,9.1643;-4.5962,-1.3796,7.776;-4.3223,-2.5671,8.138;-5.3289,-1.2407,6.9471;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258041415103</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000225615422 0.000065224832 0.028004022868 0.008434140222</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001994544508 0.001329696338</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125824769 0.000038059 0.000053584 0.000088100 0.000232389 0.000364467 0.000684217 0.000997447 0.001091119 0.001207722 0.001317244 0.001807733 0.003048731 0.003536363 0.003932727 0.004342086 0.005295504 0.005616868 0.006349638 0.007595391 0.008195896 0.012373773 0.013199569 0.014562159 0.015476218 0.016792249 0.020775750 0.024166911 0.028188974 0.031003152 0.032487007 0.033037820 0.034744474 0.036053701 0.040584576 0.043932328 0.044311356 0.045341250 0.046123492 0.047792006 0.051935824 0.052138851 0.053173093 0.053697229 0.054886815 0.055381449 0.056972554 0.058350323 0.059870594 0.063768203 0.066292176 0.070031584 0.070656206 0.072387672 0.074152966 0.076317600 0.078676783 0.081065264 0.081294208 0.084326817 0.090904339 0.092982615 0.099432718 0.102142035 0.104157068 0.109956478 0.110641075 0.112245200 0.114333397 0.116409835 0.120018359 0.127673338 0.131479503 0.135812888 0.137889632 0.142452426 0.143205030 0.148600918 0.166656218 0.167528474 0.169540586 0.176771342 0.178403202 0.182287600 0.199566497 0.204160788 0.206711096 0.215213402 0.224233540 0.237355511 0.242989888 0.277895204 0.297127760 0.314885917 0.354925624 0.369939492 0.397739965 0.429636197 0.470401487 0.515167803 0.526041939 0.596058552 0.612883910 0.620837943 0.628566744 0.704374725 0.746248623 0.756599136 0.764208798 0.765860479 0.777181275 0.780471108 0.787878902 0.793822877 0.796714118 0.799065243 0.805420864 0.813012585 0.829795088 0.840798320 0.844026058 0.850233952 0.853395546 0.863263250 0.888348947 0.893212512 0.896620781 0.905350828 0.915729598 0.918968128 0.924225065 0.936002066 1.059181170 1.087657322 1.277774277</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="-5.49976232" y3="-0.11381824" z3="2.16161261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.83329272" y3="-1.14325065" z3="2.37850755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77544903" y3="0.10596316" z3="1.11609769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.07576664" y3="0.56992402" z3="2.81128872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9975226" y3="0.05841959" z3="2.37953575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.69602656" y3="1.06526197" z3="2.04055947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44727784" y3="-0.65695547" z3="1.74010331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54653981" y3="-0.11591062" z3="3.8326672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.06281993" y3="0.6345286" z3="4.45873354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46779695" y3="0.11054009" z3="3.90592172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79878981" y3="-1.51485168" z3="4.38788029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.40235967" y3="-2.28164711" z3="3.69788352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88328827" y3="-1.72630892" z3="4.45711626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.21280719" y3="-1.82677096" z3="5.73977446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77743056" y3="-1.18699944" z3="7.7183825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14858169" y3="-2.00671202" z3="7.33287001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21979346" y3="-1.59403433" z3="8.64702603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92279956" y3="0.03889335" z3="8.05063138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58873398" y3="0.81985388" z3="8.4634035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50752904" y3="0.46657018" z3="7.11715433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21905574" y3="-0.23378521" z3="9.04310467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.08916479" y3="-1.03779178" z3="9.73862729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37558445" y3="0.66232356" z3="9.66937641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5678575" y3="-0.59504186" z3="8.40936385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.30615039" y3="-0.72616159" z3="9.22144936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92239379" y3="0.26778307" z3="7.81434913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57279675" y3="-1.84251748" z3="7.52809461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.59733125" y3="-2.08244737" z3="7.19450007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.1813792" y3="-2.72065361" z3="8.07178963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.95699046" y3="-1.70667671" z3="6.62234425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20714581" y3="-3.07570159" z3="6.07357023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66255483" y3="-3.0897121" z3="7.10557633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84913421" y3="-0.87097697" z3="6.69101981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92460347" y3="0.17658272" z3="6.38722057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.94616247" y3="1.80226387" z3="7.35808844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.90941379" y3="2.11801929" z3="7.57187844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.55715484" y3="2.71260845" z3="7.23359969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.94362527" y3="1.27308928" z3="6.39009432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50158747" y3="0.92654096" z3="8.47820004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.61128926" y3="1.53860591" z3="9.39087349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52384246" y3="0.59827174" z3="8.2124768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66269321" y3="-0.30002156" z3="8.83841136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11615217" y3="-0.80309302" z3="9.71090074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64998946" y3="-0.00592205" z3="9.16287142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59261214" y3="-1.38050295" z3="7.76931212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.31940515" y3="-2.56901158" z3="8.12933633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32612516" y3="-1.23942953" z3="6.94177261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4998,-.1138,2.1616;-5.8333,-1.1433,2.3785;-5.7754,.106,1.1161;-6.0758,.5699,2.8113;-3.9975,.0584,2.3795;-3.696,1.0653,2.0406;-3.4473,-.657,1.7401;-3.5465,-.1159,3.8327;-4.0628,.6345,4.4587;-2.4678,.1105,3.9059;-3.7988,-1.5149,4.3879;-3.4024,-2.2816,3.6979;-4.8833,-1.7263,4.4571;-3.2128,-1.8268,5.7398;-1.7774,-1.187,7.7184;-1.1486,-2.0067,7.3329;-2.2198,-1.594,8.647;-.9228,.0389,8.0506;-1.5887,.8199,8.4634;-.5075,.4666,7.1172;.2191,-.2338,9.0431;-.0892,-1.0378,9.7386;.3756,.6623,9.6694;1.5679,-.595,8.4094;2.3062,-.7262,9.2214;1.9224,.2678,7.8143;1.5728,-1.8425,7.5281;2.5973,-2.0824,7.1945;1.1814,-2.7207,8.0718;.957,-1.7067,6.6223;-3.2071,-3.0757,6.0736;-3.6626,-3.0897,7.1056;-2.8491,-.871,6.691;-2.9246,.1766,6.3872;-4.9462,1.8023,7.3581;-3.9094,2.118,7.5719;-5.5572,2.7126,7.2336;-4.9436,1.2731,6.3901;-5.5016,.9265,8.4782;-5.6113,1.5386,9.3909;-6.5238,.5983,8.2125;-4.6627,-.3,8.8384;-5.1162,-.8031,9.7109;-3.65,-.0059,9.1629;-4.5926,-1.3805,7.7693;-4.3194,-2.569,8.1293;-5.3261,-1.2394,6.9418;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258041950451</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000469856603 0.000106220756 0.028214510148 0.008427074339</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824785 -0.000023403 0.000053518 0.000127978 0.000294335 0.000365964 0.000685678 0.001004655 0.001095331 0.001213652 0.001317298 0.001808058 0.003049187 0.003535163 0.003932571 0.004342084 0.005295800 0.005617224 0.006349642 0.007595351 0.008195397 0.012373650 0.013199478 0.014562218 0.015476233 0.016792443 0.020777281 0.024168098 0.028189395 0.031003135 0.032487180 0.033037807 0.034744757 0.036053802 0.040586744 0.043932316 0.044311294 0.045341331 0.046123518 0.047792377 0.051935944 0.052139424 0.053172435 0.053697250 0.054886746 0.055381397 0.056972463 0.058355902 0.059869984 0.063769409 0.066292073 0.070037651 0.070658047 0.072387601 0.074152999 0.076317688 0.078676997 0.081065417 0.081295900 0.084326538 0.090904330 0.092982833 0.099432732 0.102142011 0.104157054 0.109956308 0.110641052 0.112246588 0.114333436 0.116409827 0.120018301 0.127674139 0.131479463 0.135812815 0.137889411 0.142454181 0.143209412 0.148604674 0.166656214 0.167530163 0.169541822 0.176771471 0.178403388 0.182289479 0.199570358 0.204162284 0.206711527 0.215224264 0.224231692 0.237354829 0.242993400 0.277897563 0.297127426 0.314893670 0.354925835 0.369939715 0.397739994 0.429636413 0.470401590 0.515167947 0.526042020 0.596059349 0.612883988 0.620838146 0.628574736 0.704398462 0.746250766 0.756599415 0.764212877 0.765860831 0.777181748 0.780471613 0.787878901 0.793823376 0.796719171 0.799065272 0.805420949 0.813012925 0.829796840 0.840798319 0.844034045 0.850248276 0.853408918 0.863271184 0.888349760 0.893212794 0.896623674 0.905359895 0.915729585 0.918969465 0.924225123 0.936002244 1.059182159 1.087663904 1.277774448</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="-5.51196692" y3="-0.12666482" z3="2.16180277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.83139098" y3="-1.16250185" z3="2.37348433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.78958224" y3="0.09495468" z3="1.11739655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.09840899" y3="0.54620957" z3="2.81403701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01190322" y3="0.06531722" z3="2.38182881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.72424107" y3="1.07875603" z3="2.04783482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.45064497" y3="-0.6395902" z3="1.7397601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56003073" y3="-0.11022187" z3="3.83417134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.08907341" y3="0.62948143" z3="4.46318536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48438923" y3="0.13247135" z3="3.90951462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79167504" y3="-1.51681969" z3="4.38220348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37874188" y3="-2.27481866" z3="3.6906979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8737106" y3="-1.74749587" z3="4.44527047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20748254" y3="-1.82678308" z3="5.73501979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77496206" y3="-1.18723069" z3="7.71535862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14525068" y3="-2.00674234" z3="7.33101635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21898904" y3="-1.59459317" z3="8.64283205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92106018" y3="0.03799094" z3="8.04972914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.58796813" y3="0.81967757" z3="8.45913392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50215595" y3="0.46470901" z3="7.11773322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21648292" y3="-0.23505425" z3="9.046962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.0955183" y3="-1.03814136" z3="9.74195049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3714947" y3="0.66142336" z3="9.67293728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56719533" y3="-0.59854833" z3="8.41927399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.30153355" y3="-0.73139175" z3="9.2347739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92617899" y3="0.26397351" z3="7.82595329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57317248" y3="-1.84578607" z3="7.53785549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.59829809" y3="-2.08732524" z3="7.20814619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17799059" y3="-2.72367998" z3="8.07976056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.96094796" y3="-1.70834284" z3="6.6298608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20231137" y3="-3.07555179" z3="6.06965061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66143525" y3="-3.08869781" z3="7.1006145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84496375" y3="-0.87060772" z3="6.68597196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91931451" y3="0.17689809" z3="6.38176804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.93322992" y3="1.8095332" z3="7.35949592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.89595416" y3="2.12080248" z3="7.57738555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54078042" y3="2.72248155" z3="7.23744319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.92986542" y3="1.28482987" z3="6.38910169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49459722" y3="0.93077301" z3="8.47435869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60586315" y3="1.53967397" z3="9.38894244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51678245" y3="0.60599526" z3="8.20407334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65988148" y3="-0.29894471" z3="8.83326718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11642321" y3="-0.80248109" z3="9.7038859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6470814" y3="-0.00838275" z3="9.1603589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59048197" y3="-1.37811026" z3="7.76284953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.31982133" y3="-2.56732226" z3="8.12225703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32284549" y3="-1.23478441" z3="6.93444274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.512,-.1267,2.1618;-5.8314,-1.1625,2.3735;-5.7896,.095,1.1174;-6.0984,.5462,2.814;-4.0119,.0653,2.3818;-3.7242,1.0788,2.0478;-3.4506,-.6396,1.7398;-3.56,-.1102,3.8342;-4.0891,.6295,4.4632;-2.4844,.1325,3.9095;-3.7917,-1.5168,4.3822;-3.3787,-2.2748,3.6907;-4.8737,-1.7475,4.4453;-3.2075,-1.8268,5.735;-1.775,-1.1872,7.7154;-1.1453,-2.0067,7.331;-2.219,-1.5946,8.6428;-.9211,.038,8.0497;-1.588,.8197,8.4591;-.5022,.4647,7.1177;.2165,-.2351,9.047;-.0955,-1.0381,9.742;.3715,.6614,9.6729;1.5672,-.5985,8.4193;2.3015,-.7314,9.2348;1.9262,.264,7.826;1.5732,-1.8458,7.5379;2.5983,-2.0873,7.2081;1.178,-2.7237,8.0798;.9609,-1.7083,6.6299;-3.2023,-3.0756,6.0697;-3.6614,-3.0887,7.1006;-2.845,-.8706,6.686;-2.9193,.1769,6.3818;-4.9332,1.8095,7.3595;-3.896,2.1208,7.5774;-5.5408,2.7225,7.2374;-4.9299,1.2848,6.3891;-5.4946,.9308,8.4744;-5.6059,1.5397,9.3889;-6.5168,.606,8.2041;-4.6599,-.2989,8.8333;-5.1164,-.8025,9.7039;-3.6471,-.0084,9.1604;-4.5905,-1.3781,7.7628;-4.3198,-2.5673,8.1223;-5.3228,-1.2348,6.9344;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258040755280</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000858100411 0.000204563508 0.031392343856 0.008397565857</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824808 -0.000085418 0.000071220 0.000138311 0.000348347 0.000374029 0.000694379 0.001017104 0.001110253 0.001215844 0.001319132 0.001809355 0.003049114 0.003536454 0.003933409 0.004342181 0.005295922 0.005618313 0.006349526 0.007595700 0.008195545 0.012373516 0.013199403 0.014562168 0.015476766 0.016792785 0.020783505 0.024169534 0.028190196 0.031003131 0.032487497 0.033038384 0.034746638 0.036055169 0.040597364 0.043932248 0.044311285 0.045341375 0.046123831 0.047794422 0.051936254 0.052139658 0.053172073 0.053699079 0.054886843 0.055381420 0.056973768 0.058376337 0.059869969 0.063774907 0.066291960 0.070052769 0.070676903 0.072387383 0.074152982 0.076319994 0.078676851 0.081066218 0.081298547 0.084326561 0.090904241 0.092982928 0.099432844 0.102141981 0.104157525 0.109956353 0.110641211 0.112250544 0.114333383 0.116410033 0.120018359 0.127676448 0.131480924 0.135813046 0.137889711 0.142464986 0.143228167 0.148609525 0.166656350 0.167533016 0.169544362 0.176771498 0.178404797 0.182296717 0.199570751 0.204166481 0.206721301 0.215265237 0.224229810 0.237377673 0.243026136 0.277908425 0.297127283 0.314913750 0.354925621 0.369939753 0.397740752 0.429639295 0.470402191 0.515169283 0.526042377 0.596073117 0.612884685 0.620838513 0.628595610 0.704454822 0.746252276 0.756599776 0.764226714 0.765860876 0.777182493 0.780471583 0.787879307 0.793824042 0.796740211 0.799066584 0.805422145 0.813015632 0.829796835 0.840798930 0.844060421 0.850304698 0.853421422 0.863295786 0.888349690 0.893212436 0.896624724 0.905379494 0.915730148 0.918969299 0.924225112 0.936002154 1.059183835 1.087666944 1.277774707</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="-5.52111163" y3="-0.13706965" z3="2.15887886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.83531956" y3="-1.17406659" z3="2.36917782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.80053355" y3="0.08394038" z3="1.11478633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.11028675" y3="0.53171338" z3="2.81232106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02246054" y3="0.06225342" z3="2.37841915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.7398786" y3="1.07676205" z3="2.04570615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.45869034" y3="-0.63885867" z3="1.73497721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56830013" y3="-0.11246088" z3="3.8303128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09791438" y3="0.62482509" z3="4.46083274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49391843" y3="0.13276216" z3="3.90483073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79632973" y3="-1.51844695" z3="4.37724384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38456801" y3="-2.27414975" z3="3.68389964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87672392" y3="-1.74982428" z3="4.44222949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20896514" y3="-1.8285921" z3="5.72888611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77363814" y3="-1.19079316" z3="7.70785809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13970321" y3="-2.00492701" z3="7.3187218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21809435" y3="-1.6068402" z3="8.63173039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92541704" y3="0.03629234" z3="8.05282175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59694051" y3="0.81355955" z3="8.46337557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50336034" y3="0.46943983" z3="7.12482726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20834073" y3="-0.23747625" z3="9.05415238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10475046" y3="-1.04471369" z3="9.74414616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35783731" y3="0.65696491" z3="9.68520027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56328847" y3="-0.59389194" z3="8.43105297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29403424" y3="-0.72766336" z3="9.24958255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9226356" y3="0.2723728" z3="7.84323027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57749917" y3="-1.83765527" z3="7.54379373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.60524424" y3="-2.07448473" z3="7.21820528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18198058" y3="-2.71914404" z3="8.07993349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.96951196" y3="-1.69848403" z3="6.63308192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20371595" y3="-3.07728634" z3="6.06366012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66325826" y3="-3.08980325" z3="7.09452752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84341422" y3="-0.87246569" z3="6.67910182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91673554" y3="0.17506228" z3="6.37486269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.90980681" y3="1.81948474" z3="7.368271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.87047576" y3="2.12022813" z3="7.59264064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.50938808" y3="2.738723" z3="7.25197444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.90759029" y3="1.3034524" z3="6.39321083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48239789" y3="0.9356697" z3="8.4737909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59541543" y3="1.53910659" z3="9.39185174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5050962" y3="0.61840789" z3="8.19554293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65670082" y3="-0.30116087" z3="8.83025004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11967304" y3="-0.80502197" z3="9.69739839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64290191" y3="-0.01887453" z3="9.16225437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59025587" y3="-1.37789296" z3="7.75730478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32160924" y3="-2.56814748" z3="8.11494012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32251622" y3="-1.23148772" z3="6.92955373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5211,-.1371,2.1589;-5.8353,-1.1741,2.3692;-5.8005,.0839,1.1148;-6.1103,.5317,2.8123;-4.0225,.0623,2.3784;-3.7399,1.0768,2.0457;-3.4587,-.6389,1.735;-3.5683,-.1125,3.8303;-4.0979,.6248,4.4608;-2.4939,.1328,3.9048;-3.7963,-1.5184,4.3772;-3.3846,-2.2741,3.6839;-4.8767,-1.7498,4.4422;-3.209,-1.8286,5.7289;-1.7736,-1.1908,7.7079;-1.1397,-2.0049,7.3187;-2.2181,-1.6068,8.6317;-.9254,.0363,8.0528;-1.5969,.8136,8.4634;-.5034,.4694,7.1248;.2083,-.2375,9.0542;-.1048,-1.0447,9.7441;.3578,.657,9.6852;1.5633,-.5939,8.4311;2.294,-.7277,9.2496;1.9226,.2724,7.8432;1.5775,-1.8377,7.5438;2.6052,-2.0745,7.2182;1.182,-2.7191,8.0799;.9695,-1.6985,6.6331;-3.2037,-3.0773,6.0637;-3.6633,-3.0898,7.0945;-2.8434,-.8725,6.6791;-2.9167,.1751,6.3749;-4.9098,1.8195,7.3683;-3.8705,2.1202,7.5926;-5.5094,2.7387,7.252;-4.9076,1.3035,6.3932;-5.4824,.9357,8.4738;-5.5954,1.5391,9.3919;-6.5051,.6184,8.1955;-4.6567,-.3012,8.8303;-5.1197,-.805,9.6974;-3.6429,-.0189,9.1623;-4.5903,-1.3779,7.7573;-4.3216,-2.5681,8.1149;-5.3225,-1.2315,6.9296;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258041477286</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000626256743 0.000149005999 0.025943964743 0.008441252926</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824843 -0.000092384 0.000073282 0.000150471 0.000348673 0.000396746 0.000729791 0.001026944 0.001128483 0.001217800 0.001334467 0.001809309 0.003049293 0.003540796 0.003935794 0.004342143 0.005296117 0.005620328 0.006349453 0.007597082 0.008195921 0.012373454 0.013199324 0.014562387 0.015478468 0.016793645 0.020789911 0.024172228 0.028190830 0.031003337 0.032488456 0.033039353 0.034748813 0.036058590 0.040608141 0.043932762 0.044311223 0.045341342 0.046123590 0.047797945 0.051936023 0.052139598 0.053171695 0.053704000 0.054886800 0.055381157 0.056973778 0.058389504 0.059877136 0.063794924 0.066292524 0.070048945 0.070703677 0.072387026 0.074152855 0.076319932 0.078678023 0.081066704 0.081298311 0.084327299 0.090904355 0.092982780 0.099432841 0.102142327 0.104159573 0.109956461 0.110641353 0.112250570 0.114332694 0.116411414 0.120018210 0.127676497 0.131483300 0.135813581 0.137891190 0.142467580 0.143233235 0.148609362 0.166656618 0.167534193 0.169544468 0.176772985 0.178404913 0.182312528 0.199572087 0.204176584 0.206720358 0.215279695 0.224287020 0.237424184 0.243041865 0.277908010 0.297143829 0.314924418 0.354926865 0.369939667 0.397748414 0.429643828 0.470402507 0.515170390 0.526042410 0.596076749 0.612884833 0.620838754 0.628604925 0.704513225 0.746252385 0.756599936 0.764231896 0.765868333 0.777182613 0.780476900 0.787879299 0.793827274 0.796749892 0.799068192 0.805429294 0.813016834 0.829801435 0.840799159 0.844075925 0.850336443 0.853422494 0.863297947 0.888352172 0.893213957 0.896632171 0.905379519 0.915733257 0.919002046 0.924228487 0.936002576 1.059183662 1.087666942 1.277775993</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="-5.53059735" y3="-0.14756027" z3="2.15620576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.83406991" y3="-1.18905367" z3="2.36158075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.81054148" y3="0.07527332" z3="1.11258833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.12799491" y3="0.51228521" z3="2.81172788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03420979" y3="0.06672355" z3="2.37910639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.76214618" y3="1.08611209" z3="2.0513976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.46143497" y3="-0.62540132" z3="1.73331155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58074379" y3="-0.10980373" z3="3.83104849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.12222187" y3="0.61719786" z3="4.46448084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50923444" y3="0.14996838" z3="3.90831651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79048999" y3="-1.52256935" z3="4.37082959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36303861" y3="-2.26970822" z3="3.67614514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86848115" y3="-1.77197915" z3="4.42937465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20605209" y3="-1.83109836" z3="5.72392795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77335711" y3="-1.19377642" z3="7.70463036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13650875" y3="-2.00526118" z3="7.31498028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21880254" y3="-1.61311406" z3="8.62619844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92961288" y3="0.03445216" z3="8.05416863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6045587" y3="0.80849406" z3="8.46518896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50756975" y3="0.47098713" z3="7.1281985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20317356" y3="-0.23718905" z3="9.05672141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10895926" y3="-1.04380253" z3="9.74708112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35005362" y3="0.65797942" z3="9.6863285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55938723" y3="-0.59203285" z3="8.43602832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29004996" y3="-0.72095171" z3="9.25488672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.91561475" y3="0.27286459" z3="7.84571044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57852747" y3="-1.83844084" z3="7.55392589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.60688124" y3="-2.07352536" z3="7.22957835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18642719" y3="-2.71863479" z3="8.09303711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97029253" y3="-1.70435794" z3="6.64327662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20219706" y3="-3.07966056" z3="6.05957161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66536497" y3="-3.09103913" z3="7.08872481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84161704" y3="-0.87495748" z3="6.67410012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9132906" y3="0.17246127" z3="6.36922461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.88968761" y3="1.82848556" z3="7.37500858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.84971858" y3="2.12163118" z3="7.60481708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.48344412" y3="2.75180938" z3="7.26331162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.88699132" y3="1.31962946" z3="6.39632722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47147888" y3="0.94098128" z3="8.47237077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58588086" y3="1.5398256" z3="9.39322909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.4943075" y3="0.63044709" z3="8.18784682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6538203" y3="-0.30168293" z3="8.82628336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12195708" y3="-0.80538974" z3="9.69070491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63951311" y3="-0.02638313" z3="9.16197791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59041323" y3="-1.37652506" z3="7.75120983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32587169" y3="-2.56809623" z3="8.10745736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32171214" y3="-1.2262762" z3="6.92320504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5306,-.1476,2.1562;-5.8341,-1.1891,2.3616;-5.8105,.0753,1.1126;-6.128,.5123,2.8117;-4.0342,.0667,2.3791;-3.7621,1.0861,2.0514;-3.4614,-.6254,1.7333;-3.5807,-.1098,3.831;-4.1222,.6172,4.4645;-2.5092,.15,3.9083;-3.7905,-1.5226,4.3708;-3.363,-2.2697,3.6761;-4.8685,-1.772,4.4294;-3.2061,-1.8311,5.7239;-1.7734,-1.1938,7.7046;-1.1365,-2.0053,7.315;-2.2188,-1.6131,8.6262;-.9296,.0345,8.0542;-1.6046,.8085,8.4652;-.5076,.471,7.1282;.2032,-.2372,9.0567;-.109,-1.0438,9.7471;.3501,.658,9.6863;1.5594,-.592,8.436;2.29,-.721,9.2549;1.9156,.2729,7.8457;1.5785,-1.8384,7.5539;2.6069,-2.0735,7.2296;1.1864,-2.7186,8.093;.9703,-1.7044,6.6433;-3.2022,-3.0797,6.0596;-3.6654,-3.091,7.0887;-2.8416,-.875,6.6741;-2.9133,.1725,6.3692;-4.8897,1.8285,7.375;-3.8497,2.1216,7.6048;-5.4834,2.7518,7.2633;-4.887,1.3196,6.3963;-5.4715,.941,8.4724;-5.5859,1.5398,9.3932;-6.4943,.6304,8.1878;-4.6538,-.3017,8.8263;-5.122,-.8054,9.6907;-3.6395,-.0264,9.162;-4.5904,-1.3765,7.7512;-4.3259,-2.5681,8.1075;-5.3217,-1.2263,6.9232;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258039523850</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000935589737 0.000199474061 0.025621521495 0.008449879806</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824819 -0.000123683 0.000073541 0.000160303 0.000361937 0.000403421 0.000772006 0.001032439 0.001134975 0.001256204 0.001384042 0.001809947 0.003049352 0.003567762 0.003936097 0.004342642 0.005296014 0.005623411 0.006349325 0.007599394 0.008195428 0.012373700 0.013199369 0.014562489 0.015479633 0.016793260 0.020794105 0.024173415 0.028190744 0.031003468 0.032489176 0.033040254 0.034750190 0.036063318 0.040619734 0.043933399 0.044311145 0.045342102 0.046123726 0.047799452 0.051935742 0.052139521 0.053171416 0.053705522 0.054887141 0.055380968 0.056973352 0.058402217 0.059876894 0.063803004 0.066294219 0.070047006 0.070734316 0.072387739 0.074153555 0.076319562 0.078680898 0.081066648 0.081298470 0.084327378 0.090904394 0.092985022 0.099433221 0.102142202 0.104161516 0.109956421 0.110641323 0.112251207 0.114333027 0.116411202 0.120019690 0.127676616 0.131486366 0.135814489 0.137891681 0.142473994 0.143237019 0.148610054 0.166656774 0.167535503 0.169544018 0.176772704 0.178411720 0.182338982 0.199596126 0.204179050 0.206739557 0.215282986 0.224304251 0.237558416 0.243062038 0.277928801 0.297154853 0.314923559 0.354927285 0.369947274 0.397748113 0.429652781 0.470402517 0.515173052 0.526042422 0.596108556 0.612891204 0.620838850 0.628619991 0.704557357 0.746252520 0.756600087 0.764234642 0.765868222 0.777182960 0.780505142 0.787879391 0.793827337 0.796776129 0.799070777 0.805432222 0.813019517 0.829801641 0.840801195 0.844092691 0.850388385 0.853426558 0.863308426 0.888356134 0.893218417 0.896640678 0.905382044 0.915732915 0.919018318 0.924232287 0.936003158 1.059186022 1.087668137 1.277776460</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="-5.54063081" y3="-0.16282513" z3="2.1545336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.8323041" y3="-1.20875092" z3="2.35512452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.82301938" y3="0.06166571" z3="1.11187005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.14577315" y3="0.48716723" z3="2.81293103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04652328" y3="0.067242" z3="2.37838599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.78545485" y3="1.09063013" z3="2.05404012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.46631995" y3="-0.61655374" z3="1.73051945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59102094" y3="-0.10924346" z3="3.82975931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.13606037" y3="0.61269591" z3="4.46500617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5216969" y3="0.15649195" z3="3.90733217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79282681" y3="-1.5229644" z3="4.36665224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36294759" y3="-2.26574098" z3="3.67012944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86838297" y3="-1.7767432" z3="4.42526838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20602501" y3="-1.83127152" z3="5.71891894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77124731" y3="-1.19568977" z3="7.69844639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13213726" y3="-2.00428188" z3="7.30638069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21780202" y3="-1.62032132" z3="8.6171477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92995585" y3="0.03199948" z3="8.05574667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60721239" y3="0.80446672" z3="8.46554216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50284196" y3="0.4717163" z3="7.1332006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19727031" y3="-0.24337581" z3="9.06459737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11914669" y3="-1.05503597" z3="9.74825119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33907796" y3="0.64824812" z3="9.70135282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.5587147" y3="-0.59269091" z3="8.45107523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28253672" y3="-0.72989666" z3="9.27605369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92200979" y3="0.27820843" z3="7.87133197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58320753" y3="-1.83098493" z3="7.55642777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.61509795" y3="-2.0644833" z3="7.24038042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18234103" y3="-2.71656267" z3="8.08344079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98453297" y3="-1.68680944" z3="6.63923063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20248669" y3="-3.07957538" z3="6.05528706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66643451" y3="-3.08970469" z3="7.08428341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83869464" y3="-0.8749122" z3="6.66809377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90911815" y3="0.17253809" z3="6.36306851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.87265191" y3="1.83720257" z3="7.37898464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.83212256" y3="2.12401702" z3="7.61357009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.46152764" y3="2.76395106" z3="7.27070394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.86928908" y3="1.33398192" z3="6.39753538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46209393" y3="0.94681487" z3="8.46971788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57826426" y3="1.54199594" z3="9.39267429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48476815" y3="0.64136863" z3="8.17972293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65062349" y3="-0.30009325" z3="8.82214146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12302927" y3="-0.80355426" z3="9.68440926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63598148" y3="-0.030332" z3="9.16089887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58915451" y3="-1.37352159" z3="7.74576026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32671191" y3="-2.56581404" z3="8.10144939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31999124" y3="-1.22133137" z3="6.91797321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5406,-.1628,2.1545;-5.8323,-1.2088,2.3551;-5.823,.0617,1.1119;-6.1458,.4872,2.8129;-4.0465,.0672,2.3784;-3.7855,1.0906,2.054;-3.4663,-.6166,1.7305;-3.591,-.1092,3.8298;-4.1361,.6127,4.465;-2.5217,.1565,3.9073;-3.7928,-1.523,4.3667;-3.3629,-2.2657,3.6701;-4.8684,-1.7767,4.4253;-3.206,-1.8313,5.7189;-1.7712,-1.1957,7.6984;-1.1321,-2.0043,7.3064;-2.2178,-1.6203,8.6171;-.93,.032,8.0557;-1.6072,.8045,8.4655;-.5028,.4717,7.1332;.1973,-.2434,9.0646;-.1191,-1.055,9.7483;.3391,.6482,9.7014;1.5587,-.5927,8.4511;2.2825,-.7299,9.2761;1.922,.2782,7.8713;1.5832,-1.831,7.5564;2.6151,-2.0645,7.2404;1.1823,-2.7166,8.0834;.9845,-1.6868,6.6392;-3.2025,-3.0796,6.0553;-3.6664,-3.0897,7.0843;-2.8387,-.8749,6.6681;-2.9091,.1725,6.3631;-4.8727,1.8372,7.379;-3.8321,2.124,7.6136;-5.4615,2.764,7.2707;-4.8693,1.334,6.3975;-5.4621,.9468,8.4697;-5.5783,1.542,9.3927;-6.4848,.6414,8.1797;-4.6506,-.3001,8.8221;-5.123,-.8036,9.6844;-3.636,-.0303,9.1609;-4.5892,-1.3735,7.7458;-4.3267,-2.5658,8.1014;-5.32,-1.2213,6.918;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258034948411</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001133324327 0.000250511181 0.029570705271 0.008429446394</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824780 -0.000266156 0.000079918 0.000158675 0.000373495 0.000423161 0.000781372 0.001042160 0.001135766 0.001300685 0.001505337 0.001838976 0.003050619 0.003665749 0.003936329 0.004343578 0.005298665 0.005626943 0.006349260 0.007601458 0.008204030 0.012374694 0.013199152 0.014562596 0.015479620 0.016795970 0.020794754 0.024173302 0.028190634 0.031003529 0.032489133 0.033040762 0.034751930 0.036068724 0.040630778 0.043934383 0.044311058 0.045346537 0.046123944 0.047799028 0.051935765 0.052139472 0.053171228 0.053705167 0.054889598 0.055380627 0.056973392 0.058421210 0.059875912 0.063808245 0.066297174 0.070050352 0.070750695 0.072393933 0.074156438 0.076319341 0.078692131 0.081067785 0.081298967 0.084327175 0.090905705 0.092998094 0.099434403 0.102142158 0.104163807 0.109956260 0.110641344 0.112250666 0.114334854 0.116411477 0.120021745 0.127676476 0.131487176 0.135816489 0.137891185 0.142475738 0.143236366 0.148610837 0.166656941 0.167539794 0.169549515 0.176773106 0.178421368 0.182372452 0.199683022 0.204179423 0.206755770 0.215307271 0.224355152 0.237769755 0.243058610 0.277954307 0.297181947 0.314964176 0.354938476 0.369986964 0.397748025 0.429671771 0.470402965 0.515173881 0.526043378 0.596145075 0.612911952 0.620840326 0.628627205 0.704582758 0.746252509 0.756600590 0.764234464 0.765870072 0.777185739 0.780615207 0.787880473 0.793827699 0.796779722 0.799078498 0.805458092 0.813019980 0.829801636 0.840802856 0.844095821 0.850396258 0.853441051 0.863309128 0.888367319 0.893225006 0.896662392 0.905424597 0.915732572 0.919029893 0.924232617 0.936008275 1.059185894 1.087672292 1.277776670</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="-5.54947785" y3="-0.17198653" z3="2.15235062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.83644554" y3="-1.21810222" z3="2.35444642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.83218366" y3="0.04879464" z3="1.10908586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.15743473" y3="0.47602547" z3="2.80876644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05744695" y3="0.06595511" z3="2.37746373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.80189427" y3="1.09029636" z3="2.05370293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.47355616" y3="-0.6140696" z3="1.72959816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60126395" y3="-0.10854267" z3="3.8289246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.15445343" y3="0.60667721" z3="4.46530814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.53417807" y3="0.16841555" z3="3.90715963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.78855292" y3="-1.52631224" z3="4.36269815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34755534" y3="-2.26309641" z3="3.6655059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86214881" y3="-1.79399296" z3="4.41765107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20298785" y3="-1.83282922" z3="5.7158296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77149347" y3="-1.19952845" z3="7.698116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12900174" y3="-2.00461772" z3="7.30414347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22085758" y3="-1.62997228" z3="8.61304203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93372517" y3="0.02829464" z3="8.06483235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61292829" y3="0.79671382" z3="8.47885597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50698341" y3="0.47494087" z3="7.14561039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19358806" y3="-0.24977014" z3="9.07187916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11875629" y3="-1.06722837" z3="9.74970029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33136572" y3="0.63822805" z3="9.71423947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55537359" y3="-0.58891448" z3="8.45515327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28221098" y3="-0.72294672" z3="9.27595175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.90933583" y3="0.28507839" z3="7.87716967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58648268" y3="-1.82499914" z3="7.55858766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.61620212" y3="-2.04795317" z3="7.23252884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20142645" y3="-2.71454576" z3="8.08643085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97846506" y3="-1.6854049" z3="6.65007765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20087817" y3="-3.08092221" z3="6.05300579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66994324" y3="-3.08985263" z3="7.08060214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83622206" y3="-0.87654373" z3="6.66496369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90410071" y3="0.17094338" z3="6.35941916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.85076323" y3="1.8477721" z3="7.38442792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.80909119" y3="2.12502836" z3="7.62780049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.43195693" y3="2.78007527" z3="7.27910982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.84535077" y3="1.35188346" z3="6.39915968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45389775" y3="0.9533773" z3="8.46526616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5737534" y3="1.54368452" z3="9.39099058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.47645887" y3="0.65545948" z3="8.16533609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65235254" y3="-0.30043377" z3="8.81773653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13337469" y3="-0.80403392" z3="9.67539877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.63776209" y3="-0.03883776" z3="9.16398281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59088396" y3="-1.37165365" z3="7.7393285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33253095" y3="-2.565079" z3="8.09430835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31928848" y3="-1.21613707" z3="6.90970529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5495,-.172,2.1524;-5.8364,-1.2181,2.3544;-5.8322,.0488,1.1091;-6.1574,.476,2.8088;-4.0574,.066,2.3775;-3.8019,1.0903,2.0537;-3.4736,-.6141,1.7296;-3.6013,-.1085,3.8289;-4.1545,.6067,4.4653;-2.5342,.1684,3.9072;-3.7886,-1.5263,4.3627;-3.3476,-2.2631,3.6655;-4.8621,-1.794,4.4177;-3.203,-1.8328,5.7158;-1.7715,-1.1995,7.6981;-1.129,-2.0046,7.3041;-2.2209,-1.63,8.613;-.9337,.0283,8.0648;-1.6129,.7967,8.4789;-.507,.4749,7.1456;.1936,-.2498,9.0719;-.1188,-1.0672,9.7497;.3314,.6382,9.7142;1.5554,-.5889,8.4552;2.2822,-.7229,9.276;1.9093,.2851,7.8772;1.5865,-1.825,7.5586;2.6162,-2.048,7.2325;1.2014,-2.7145,8.0864;.9785,-1.6854,6.6501;-3.2009,-3.0809,6.053;-3.6699,-3.0899,7.0806;-2.8362,-.8765,6.665;-2.9041,.1709,6.3594;-4.8508,1.8478,7.3844;-3.8091,2.125,7.6278;-5.432,2.7801,7.2791;-4.8454,1.3519,6.3992;-5.4539,.9534,8.4653;-5.5738,1.5437,9.391;-6.4765,.6555,8.1653;-4.6524,-.3004,8.8177;-5.1334,-.804,9.6754;-3.6378,-.0388,9.164;-4.5909,-1.3717,7.7393;-4.3325,-2.5651,8.0943;-5.3193,-1.2161,6.9097;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258027541157</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001272871449 0.000341876313 0.030435390729 0.008396247395</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125824931 -0.000352206 0.000076017 0.000164449 0.000375841 0.000416997 0.000782372 0.001053289 0.001141612 0.001333650 0.001605655 0.001892849 0.003053987 0.003867403 0.003956866 0.004350270 0.005309459 0.005632258 0.006349312 0.007604496 0.008257736 0.012374251 0.013199747 0.014562580 0.015479736 0.016799898 0.020794534 0.024173279 0.028190390 0.031003954 0.032489198 0.033040742 0.034755241 0.036074297 0.040641772 0.043935028 0.044310964 0.045358079 0.046125259 0.047798568 0.051935679 0.052141011 0.053171385 0.053704763 0.054892167 0.055380218 0.056975624 0.058435099 0.059879321 0.063806107 0.066300868 0.070048816 0.070753233 0.072407724 0.074158726 0.076322218 0.078703441 0.081072549 0.081298678 0.084326590 0.090909941 0.093022506 0.099438752 0.102142578 0.104164726 0.109956369 0.110641332 0.112250252 0.114338319 0.116412703 0.120022525 0.127676435 0.131487089 0.135823634 0.137890358 0.142480358 0.143236300 0.148612883 0.166657355 0.167539787 0.169561260 0.176810079 0.178437281 0.182404388 0.199819942 0.204202860 0.206806571 0.215352134 0.224357726 0.237998857 0.243071543 0.278019446 0.297192031 0.315059824 0.354956246 0.370115904 0.397752244 0.429747075 0.470403057 0.515192870 0.526049589 0.596213651 0.612952609 0.620841038 0.628641066 0.704609066 0.746256488 0.756601916 0.764234305 0.765915725 0.777190139 0.780782384 0.787882713 0.793833995 0.796783019 0.799083235 0.805585985 0.813020155 0.829811088 0.840803233 0.844102225 0.850402651 0.853442557 0.863312019 0.888387898 0.893239342 0.896716953 0.905522179 0.915747410 0.919055559 0.924232028 0.936013120 1.059186163 1.087683958 1.277777215</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="-5.55342021" y3="-0.18756367" z3="2.15261499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.8255049" y3="-1.24112921" z3="2.344192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.83879905" y3="0.0408586" z3="1.1114861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.171955" y3="0.44559008" z3="2.81643436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.06348613" y3="0.06820238" z3="2.37939886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.82093215" y3="1.09883257" z3="2.06203747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.46982541" y3="-0.60072084" z3="1.72728761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60638114" y3="-0.1096393" z3="3.83022585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.1643463" y3="0.59920935" z3="4.46938387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.54171305" y3="0.17362059" z3="3.91005598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.78567359" y3="-1.5294358" z3="4.35887753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.33735948" y3="-2.26101726" z3="3.6613805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85675216" y3="-1.80358719" z3="4.40863223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20363061" y3="-1.83523301" z3="5.71366307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77439488" y3="-1.20180027" z3="7.69717279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13034028" y3="-2.0060953" z3="7.30432582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2245362" y3="-1.63264116" z3="8.61089507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93870482" y3="0.02586412" z3="8.06575928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61923343" y3="0.79306609" z3="8.47984161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51155368" y3="0.47385764" z3="7.14775653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18764242" y3="-0.2533675" z3="9.07399052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12407013" y3="-1.07424076" z3="9.74788396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32206757" y3="0.63194134" z3="9.7203292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55230499" y3="-0.58701273" z3="8.45946864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27624686" y3="-0.72570058" z3="9.2837942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.90872276" y3="0.29145133" z3="7.88787254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58813201" y3="-1.8170785" z3="7.55437887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.62295922" y3="-2.03870886" z3="7.23762543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19476814" y3="-2.71041657" z3="8.07343089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98914263" y3="-1.67019733" z3="6.63721302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20302501" y3="-3.08319334" z3="6.05178682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67449354" y3="-3.09081299" z3="7.0775114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83726182" y3="-0.8786155" z3="6.66267238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90354808" y3="0.16861652" z3="6.35633127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.82907865" y3="1.85735899" z3="7.39219018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.7874262" y3="2.12606885" z3="7.64403418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.40330779" y3="2.7940502" z3="7.28941031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.82033841" y3="1.36817941" z3="6.40375884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44559519" y3="0.96041131" z3="8.4629827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56895064" y3="1.54643466" z3="9.39092584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.46759635" y3="0.67050161" z3="8.15392645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65488302" y3="-0.30026964" z3="8.81526216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14445977" y3="-0.80266987" z3="9.66876611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64054195" y3="-0.04729672" z3="9.1682563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59493191" y3="-1.37017558" z3="7.73539974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33976324" y3="-2.56441795" z3="8.08964585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32165649" y3="-1.21174091" z3="6.90508253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5534,-.1876,2.1526;-5.8255,-1.2411,2.3442;-5.8388,.0409,1.1115;-6.172,.4456,2.8164;-4.0635,.0682,2.3794;-3.8209,1.0988,2.062;-3.4698,-.6007,1.7273;-3.6064,-.1096,3.8302;-4.1643,.5992,4.4694;-2.5417,.1736,3.9101;-3.7857,-1.5294,4.3589;-3.3374,-2.261,3.6614;-4.8568,-1.8036,4.4086;-3.2036,-1.8352,5.7137;-1.7744,-1.2018,7.6972;-1.1303,-2.0061,7.3043;-2.2245,-1.6326,8.6109;-.9387,.0259,8.0658;-1.6192,.7931,8.4798;-.5116,.4739,7.1478;.1876,-.2534,9.074;-.1241,-1.0742,9.7479;.3221,.6319,9.7203;1.5523,-.587,8.4595;2.2762,-.7257,9.2838;1.9087,.2915,7.8879;1.5881,-1.8171,7.5544;2.623,-2.0387,7.2376;1.1948,-2.7104,8.0734;.9891,-1.6702,6.6372;-3.203,-3.0832,6.0518;-3.6745,-3.0908,7.0775;-2.8373,-.8786,6.6627;-2.9035,.1686,6.3563;-4.8291,1.8574,7.3922;-3.7874,2.1261,7.644;-5.4033,2.7941,7.2894;-4.8203,1.3682,6.4038;-5.4456,.9604,8.463;-5.569,1.5464,9.3909;-6.4676,.6705,8.1539;-4.6549,-.3003,8.8153;-5.1445,-.8027,9.6688;-3.6405,-.0473,9.1683;-4.5949,-1.3702,7.7354;-4.3398,-2.5644,8.0896;-5.3217,-1.2117,6.9051;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258022816948</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001210566473 0.000336246663 0.028654061513 0.008371513593</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125825998 -0.000345986 0.000073685 0.000170382 0.000379882 0.000426747 0.000805642 0.001111400 0.001141142 0.001362913 0.001618180 0.001908832 0.003053874 0.003918475 0.004121716 0.004360860 0.005318190 0.005638734 0.006350296 0.007603248 0.008346287 0.012374764 0.013208124 0.014562931 0.015481404 0.016798985 0.020794605 0.024173416 0.028190316 0.031004404 0.032490185 0.033042439 0.034761065 0.036077294 0.040647879 0.043936437 0.044311438 0.045370486 0.046124556 0.047798378 0.051935105 0.052140433 0.053174819 0.053704640 0.054892212 0.055379804 0.056978937 0.058437225 0.059875066 0.063808836 0.066300897 0.070053528 0.070752540 0.072419272 0.074158474 0.076337857 0.078718184 0.081076488 0.081298379 0.084326036 0.090909916 0.093044990 0.099446497 0.102142512 0.104165686 0.109956601 0.110641484 0.112250771 0.114344527 0.116413007 0.120022393 0.127676753 0.131487031 0.135832369 0.137890339 0.142479202 0.143237582 0.148612815 0.166659456 0.167551722 0.169577776 0.176848465 0.178436033 0.182443514 0.199990269 0.204268487 0.206806696 0.215437158 0.224426654 0.238035722 0.243178926 0.278019264 0.297239304 0.315218972 0.355056834 0.370273567 0.397757381 0.429856718 0.470404504 0.515247602 0.526053792 0.596241716 0.612996965 0.620847341 0.628644498 0.704609550 0.746261498 0.756602113 0.764236801 0.765953081 0.777201660 0.780912391 0.787885725 0.793835497 0.796792207 0.799083168 0.805708543 0.813020123 0.829812541 0.840802872 0.844103109 0.850407904 0.853446667 0.863353057 0.888394115 0.893238827 0.896720750 0.905683191 0.915749091 0.919076419 0.924262351 0.936018027 1.059186623 1.087684509 1.277777392</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="-5.55905181" y3="-0.19471194" z3="2.14713408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.83247835" y3="-1.24427629" z3="2.3449006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.84109015" y3="0.02455883" z3="1.10369728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.17729609" y3="0.44283687" z3="2.80246623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0722146" y3="0.06374504" z3="2.37908389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.83047925" y3="1.09267896" z3="2.06150902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.47664922" y3="-0.60442908" z3="1.73036161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61854371" y3="-0.11090717" z3="3.83097584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.18607453" y3="0.59125493" z3="4.46952112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.55660113" y3="0.18363442" z3="3.91465513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.78445314" y3="-1.53446094" z3="4.35587446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32527533" y3="-2.25951265" z3="3.65780369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85327206" y3="-1.8218211" z3="4.40165144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20329329" y3="-1.83841427" z3="5.71142772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77471755" y3="-1.20500978" z3="7.69491878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12791307" y3="-2.0064415" z3="7.30032525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22693243" y3="-1.64103478" z3="8.60577186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94161736" y3="0.02290977" z3="8.07078381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62410989" y3="0.78793511" z3="8.48557269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51184513" y3="0.47490939" z3="7.15537226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.1823126" y3="-0.25962776" z3="9.08147055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.1293825" y3="-1.08748143" z3="9.74755634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31135007" y3="0.62098338" z3="9.73600831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54982512" y3="-0.58369764" z3="8.46784109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27195061" y3="-0.72964277" z3="9.29219395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9059969" y3="0.30139592" z3="7.90613227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58884364" y3="-1.8045266" z3="7.5503645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.62101387" y3="-2.01882599" z3="7.22555401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2030238" y3="-2.7046344" z3="8.06183298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98444339" y3="-1.65123965" z3="6.64044021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20391471" y3="-3.08584048" z3="6.05125883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67767602" y3="-3.09136508" z3="7.07622101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83611178" y3="-0.88087323" z3="6.6593086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90052343" y3="0.16606075" z3="6.35156813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.80733098" y3="1.86574222" z3="7.39937133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.76558165" y3="2.12572497" z3="7.65919682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.37465373" y3="2.80689003" z3="7.29953912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.79568872" y3="1.38306768" z3="6.40785961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43586791" y3="0.96637132" z3="8.46071176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56280238" y3="1.54825468" z3="9.39075984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.45696517" y3="0.68340858" z3="8.14325343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65425599" y3="-0.29972102" z3="8.81241454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15038711" y3="-0.80098118" z3="9.66266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64007715" y3="-0.05413615" z3="9.17029674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59585304" y3="-1.36837813" z3="7.731333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34372343" y3="-2.56333403" z3="8.08565643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32154023" y3="-1.20770055" z3="6.90074166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5591,-.1947,2.1471;-5.8325,-1.2443,2.3449;-5.8411,.0246,1.1037;-6.1773,.4428,2.8025;-4.0722,.0637,2.3791;-3.8305,1.0927,2.0615;-3.4766,-.6044,1.7304;-3.6185,-.1109,3.831;-4.1861,.5913,4.4695;-2.5566,.1836,3.9147;-3.7845,-1.5345,4.3559;-3.3253,-2.2595,3.6578;-4.8533,-1.8218,4.4017;-3.2033,-1.8384,5.7114;-1.7747,-1.205,7.6949;-1.1279,-2.0064,7.3003;-2.2269,-1.641,8.6058;-.9416,.0229,8.0708;-1.6241,.7879,8.4856;-.5118,.4749,7.1554;.1823,-.2596,9.0815;-.1294,-1.0875,9.7476;.3114,.621,9.736;1.5498,-.5837,8.4678;2.272,-.7296,9.2922;1.906,.3014,7.9061;1.5888,-1.8045,7.5504;2.621,-2.0188,7.2256;1.203,-2.7046,8.0618;.9844,-1.6512,6.6404;-3.2039,-3.0858,6.0513;-3.6777,-3.0914,7.0762;-2.8361,-.8809,6.6593;-2.9005,.1661,6.3516;-4.8073,1.8657,7.3994;-3.7656,2.1257,7.6592;-5.3747,2.8069,7.2995;-4.7957,1.3831,6.4079;-5.4359,.9664,8.4607;-5.5628,1.5483,9.3908;-6.457,.6834,8.1433;-4.6543,-.2997,8.8124;-5.1504,-.801,9.6627;-3.6401,-.0541,9.1703;-4.5959,-1.3684,7.7313;-4.3437,-2.5633,8.0857;-5.3215,-1.2077,6.9007;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258013870394</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001701978716 0.000347923620 0.036131738850 0.008436075175</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125826566 -0.000505203 0.000070215 0.000171688 0.000389350 0.000438236 0.000824672 0.001134203 0.001338443 0.001482723 0.001671033 0.001924787 0.003054145 0.003924283 0.004203037 0.004366973 0.005320633 0.005639110 0.006361372 0.007606688 0.008398519 0.012376918 0.013224017 0.014562950 0.015482550 0.016805964 0.020794553 0.024173305 0.028190088 0.031004362 0.032495069 0.033051499 0.034766393 0.036082322 0.040652480 0.043937733 0.044311711 0.045373078 0.046124105 0.047797878 0.051935192 0.052140436 0.053195357 0.053708431 0.054892586 0.055379588 0.056999541 0.058441025 0.059871789 0.063819100 0.066300269 0.070054729 0.070758707 0.072422981 0.074158772 0.076412979 0.078725259 0.081079582 0.081299389 0.084326154 0.090909934 0.093050581 0.099464857 0.102142231 0.104165627 0.109956278 0.110641476 0.112250151 0.114347181 0.116412875 0.120022224 0.127676986 0.131489414 0.135837478 0.137890160 0.142481450 0.143248280 0.148614078 0.166661460 0.167639084 0.169583690 0.176885110 0.178439910 0.182545526 0.200009012 0.204444450 0.206865024 0.215438580 0.224413749 0.238035362 0.243392738 0.278019316 0.297240972 0.315257861 0.355441041 0.370333155 0.397756943 0.430048854 0.470409243 0.515273778 0.526057723 0.596255881 0.613049162 0.620847672 0.628655670 0.704620998 0.746270035 0.756602509 0.764265044 0.765988411 0.777218446 0.780915839 0.787885675 0.793835537 0.796797145 0.799089134 0.805759170 0.813020159 0.829812825 0.840803934 0.844102508 0.850414202 0.853518598 0.863403094 0.888394639 0.893239887 0.896741240 0.905858979 0.915757316 0.919119264 0.924273322 0.936057752 1.059193997 1.087685954 1.277777753</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="-5.56132948" y3="-0.21252392" z3="2.14619473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81583416" y3="-1.27254119" z3="2.33148886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.84621448" y3="0.01658664" z3="1.10496901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.19419479" y3="0.40670513" z3="2.8109294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0760971" y3="0.06726914" z3="2.38009519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.84937821" y3="1.10371952" z3="2.06815489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.46858403" y3="-0.58898075" z3="1.72729109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.62115001" y3="-0.11002733" z3="3.83190488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.18926921" y3="0.58906502" z3="4.47220468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.56061732" y3="0.18590643" z3="3.91547771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.7849994" y3="-1.53285862" z3="4.35534506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.32756662" y3="-2.25596951" z3="3.65623893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85212615" y3="-1.81895786" z3="4.40177488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20356308" y3="-1.83818435" z3="5.71071636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77694608" y3="-1.20814268" z3="7.69718485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12809695" y3="-2.00738061" z3="7.30146914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23098534" y3="-1.64779608" z3="8.60539423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94625606" y3="0.01963408" z3="8.07964882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62942565" y3="0.78087076" z3="8.50002516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51900526" y3="0.47808729" z3="7.16649477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.17971222" y3="-0.26585289" z3="9.08619611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.1270495" y3="-1.09828872" z3="9.74788036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30711332" y3="0.61121264" z3="9.74493884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54625159" y3="-0.5815636" z3="8.46769096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27159713" y3="-0.72758988" z3="9.28794233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.89533278" y3="0.30705387" z3="7.90926214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58946558" y3="-1.79767077" z3="7.54485395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.62296823" y3="-2.00468641" z3="7.21723026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20970053" y3="-2.70180968" z3="8.05256568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98272777" y3="-1.64299772" z3="6.63641028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20565675" y3="-3.08574523" z3="6.0499785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.68227427" y3="-3.09112731" z3="7.07386183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83591629" y3="-0.88180543" z3="6.65940905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89806789" y3="0.16534251" z3="6.35210556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.78703621" y3="1.87326904" z3="7.40281353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.74450087" y3="2.12306144" z3="7.67047467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.34603509" y3="2.81986575" z3="7.30495373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77356146" y3="1.39635932" z3="6.40857232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4295581" y3="0.97289051" z3="8.45541922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56049592" y3="1.55180513" z3="9.38672925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.45010289" y3="0.69762517" z3="8.12848455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65866771" y3="-0.299483" z3="8.80951193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16447495" y3="-0.7994711" z3="9.65518867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64514062" y3="-0.06205428" z3="9.17557236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59928995" y3="-1.36685595" z3="7.72761291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35022614" y3="-2.56257255" z3="8.08156243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32265919" y3="-1.2040547" z3="6.89512778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5613,-.2125,2.1462;-5.8158,-1.2725,2.3315;-5.8462,.0166,1.105;-6.1942,.4067,2.8109;-4.0761,.0673,2.3801;-3.8494,1.1037,2.0682;-3.4686,-.589,1.7273;-3.6212,-.11,3.8319;-4.1893,.5891,4.4722;-2.5606,.1859,3.9155;-3.785,-1.5329,4.3553;-3.3276,-2.256,3.6562;-4.8521,-1.819,4.4018;-3.2036,-1.8382,5.7107;-1.7769,-1.2081,7.6972;-1.1281,-2.0074,7.3015;-2.231,-1.6478,8.6054;-.9463,.0196,8.0796;-1.6294,.7809,8.5;-.519,.4781,7.1665;.1797,-.2659,9.0862;-.127,-1.0983,9.7479;.3071,.6112,9.7449;1.5463,-.5816,8.4677;2.2716,-.7276,9.2879;1.8953,.3071,7.9093;1.5895,-1.7977,7.5449;2.623,-2.0047,7.2172;1.2097,-2.7018,8.0526;.9827,-1.643,6.6364;-3.2057,-3.0857,6.05;-3.6823,-3.0911,7.0739;-2.8359,-.8818,6.6594;-2.8981,.1653,6.3521;-4.787,1.8733,7.4028;-3.7445,2.1231,7.6705;-5.346,2.8199,7.305;-4.7736,1.3964,6.4086;-5.4296,.9729,8.4554;-5.5605,1.5518,9.3867;-6.4501,.6976,8.1285;-4.6587,-.2995,8.8095;-5.1645,-.7995,9.6552;-3.6451,-.0621,9.1756;-4.5993,-1.3669,7.7276;-4.3502,-2.5626,8.0816;-5.3227,-1.2041,6.8951;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258001052796</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002531088354 0.000455621081 0.027093095069 0.008441450054</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125826177 -0.000667429 0.000067826 0.000176428 0.000389537 0.000435849 0.000821562 0.001134545 0.001351456 0.001575533 0.001864711 0.002267699 0.003079775 0.003926846 0.004185527 0.004367312 0.005321558 0.005639344 0.006395401 0.007611059 0.008387846 0.012377145 0.013230049 0.014563610 0.015482645 0.016824919 0.020794548 0.024175381 0.028193148 0.031004666 0.032500921 0.033066758 0.034768246 0.036094762 0.040658399 0.043940211 0.044311580 0.045373231 0.046124100 0.047797495 0.051934983 0.052141036 0.053207866 0.053712413 0.054893910 0.055378887 0.057040204 0.058458372 0.059870150 0.063818146 0.066304153 0.070057173 0.070769636 0.072422871 0.074159227 0.076563059 0.078725927 0.081082289 0.081299210 0.084325803 0.090911428 0.093050877 0.099486332 0.102142080 0.104165739 0.109956864 0.110641372 0.112249739 0.114345823 0.116413836 0.120022057 0.127678329 0.131494179 0.135837179 0.137892497 0.142484714 0.143267162 0.148615188 0.166663232 0.167772692 0.169596147 0.176885206 0.178451057 0.182849367 0.200013077 0.204614484 0.207121540 0.215425856 0.224407705 0.238054749 0.243740642 0.278043054 0.297245435 0.315254450 0.356243287 0.370332251 0.397759649 0.430259648 0.470439655 0.515273426 0.526057624 0.596257134 0.613073313 0.620849920 0.628707146 0.704696180 0.746272590 0.756603659 0.764299876 0.765988466 0.777241923 0.780939856 0.787885969 0.793847154 0.796796249 0.799098391 0.805763052 0.813020067 0.829813317 0.840808331 0.844102097 0.850416722 0.853545756 0.863553107 0.888395144 0.893247332 0.896858096 0.906146863 0.915757043 0.919131147 0.924284752 0.936102980 1.059219366 1.087689624 1.277778064</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="-5.56257082" y3="-0.21892509" z3="2.14453965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81793043" y3="-1.27499214" z3="2.33193461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.84429874" y3="0.00492714" z3="1.10179072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.19515406" y3="0.40143323" z3="2.80333332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0813666" y3="0.0642964" z3="2.38450847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85606387" y3="1.09912254" z3="2.07355043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.47113901" y3="-0.58974015" z3="1.73461099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.63086439" y3="-0.11057638" z3="3.83755461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.21117514" y3="0.58045871" z3="4.47763048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.57311777" y3="0.19888669" z3="3.92612893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.77912279" y3="-1.53919445" z3="4.35496158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.30439396" y3="-2.25463574" z3="3.65580729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.84446959" y3="-1.8431665" z3="4.39258915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20267523" y3="-1.84193377" z3="5.71261096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78025216" y3="-1.21068781" z3="7.70067908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12984193" y3="-2.00952707" z3="7.30678329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2359749" y3="-1.6501633" z3="8.60763724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95081114" y3="0.01639846" z3="8.08518184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63422575" y3="0.77541268" z3="8.50907304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52562292" y3="0.47815152" z3="7.17305895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.17688134" y3="-0.27281362" z3="9.08921741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12718904" y3="-1.11209941" z3="9.74414573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30176941" y3="0.59915087" z3="9.75582723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54501842" y3="-0.57900435" z3="8.46803714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.26949724" y3="-0.73213969" z3="9.28930726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.89430033" y3="0.3167641" z3="7.91891788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5914482" y3="-1.78581651" z3="7.53204131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.62748442" y3="-1.98918074" z3="7.20791869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20794453" y3="-2.69590725" z3="8.02900508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98923532" y3="-1.6221155" z3="6.62007179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20657974" y3="-3.08916618" z3="6.05358689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6871915" y3="-3.09255054" z3="7.07547093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83665799" y3="-0.88444223" z3="6.66060878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89669973" y3="0.16221324" z3="6.35155519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.76779975" y3="1.88115164" z3="7.40672908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.72530378" y3="2.12157981" z3="7.68276768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.31894199" y3="2.83234995" z3="7.31049811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.7510736" y3="1.41014217" z3="6.4097503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.42459964" y3="0.97981535" z3="8.44984082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56056548" y3="1.55586421" z3="9.38226048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.44378456" y3="0.7116049" z3="8.11291742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6644704" y3="-0.29828664" z3="8.80668557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17982327" y3="-0.79607717" z3="9.64792983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65213502" y3="-0.06843447" z3="9.18060307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60410288" y3="-1.36570634" z3="7.72493635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35821991" y3="-2.56158578" z3="8.08022989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32485376" y3="-1.20151752" z3="6.89052733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5626,-.2189,2.1445;-5.8179,-1.275,2.3319;-5.8443,.0049,1.1018;-6.1952,.4014,2.8033;-4.0814,.0643,2.3845;-3.8561,1.0991,2.0736;-3.4711,-.5897,1.7346;-3.6309,-.1106,3.8376;-4.2112,.5805,4.4776;-2.5731,.1989,3.9261;-3.7791,-1.5392,4.355;-3.3044,-2.2546,3.6558;-4.8445,-1.8432,4.3926;-3.2027,-1.8419,5.7126;-1.7803,-1.2107,7.7007;-1.1298,-2.0095,7.3068;-2.236,-1.6502,8.6076;-.9508,.0164,8.0852;-1.6342,.7754,8.5091;-.5256,.4782,7.1731;.1769,-.2728,9.0892;-.1272,-1.1121,9.7441;.3018,.5992,9.7558;1.545,-.579,8.468;2.2695,-.7321,9.2893;1.8943,.3168,7.9189;1.5914,-1.7858,7.532;2.6275,-1.9892,7.2079;1.2079,-2.6959,8.029;.9892,-1.6221,6.6201;-3.2066,-3.0892,6.0536;-3.6872,-3.0926,7.0755;-2.8367,-.8844,6.6606;-2.8967,.1622,6.3516;-4.7678,1.8812,7.4067;-3.7253,2.1216,7.6828;-5.3189,2.8323,7.3105;-4.7511,1.4101,6.4098;-5.4246,.9798,8.4498;-5.5606,1.5559,9.3823;-6.4438,.7116,8.1129;-4.6645,-.2983,8.8067;-5.1798,-.7961,9.6479;-3.6521,-.0684,9.1806;-4.6041,-1.3657,7.7249;-4.3582,-2.5616,8.0802;-5.3249,-1.2015,6.8905;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.257992451308</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002183606061 0.000435923232 0.030993607255 0.008406717552</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125826108 -0.000601783 0.000062445 0.000173989 0.000390617 0.000448662 0.000826341 0.001138003 0.001351704 0.001576844 0.001862974 0.002549104 0.003189156 0.003932049 0.004310694 0.004372707 0.005343624 0.005642350 0.006450598 0.007612271 0.008452729 0.012379454 0.013229003 0.014576080 0.015483044 0.016826699 0.020796201 0.024177872 0.028207037 0.031006035 0.032504006 0.033077602 0.034768127 0.036124601 0.040667191 0.043942905 0.044311701 0.045378529 0.046127089 0.047797265 0.051934278 0.052144311 0.053207835 0.053715400 0.054894739 0.055378094 0.057044470 0.058488137 0.059873644 0.063817644 0.066305184 0.070059462 0.070775405 0.072422493 0.074159195 0.076708710 0.078726171 0.081088062 0.081299971 0.084324958 0.090911468 0.093063302 0.099499872 0.102142394 0.104166232 0.109957962 0.110641478 0.112250145 0.114346526 0.116413771 0.120022793 0.127679310 0.131493029 0.135836822 0.137892245 0.142506221 0.143299534 0.148614970 0.166663032 0.167834376 0.169614725 0.176886081 0.178521970 0.183241003 0.200102516 0.204768429 0.207209192 0.215496340 0.224493122 0.238056130 0.243924567 0.278041015 0.297256276 0.315316530 0.357022142 0.370377751 0.397771127 0.430344465 0.470506607 0.515352858 0.526060652 0.596260914 0.613077801 0.620887837 0.628823257 0.704890911 0.746273775 0.756603796 0.764317379 0.765988757 0.777260182 0.781038962 0.787891595 0.793848342 0.796834883 0.799098273 0.805834501 0.813020590 0.829817716 0.840807899 0.844126901 0.850437674 0.853560238 0.863617893 0.888394810 0.893259682 0.896915320 0.906406516 0.915805340 0.919138557 0.924295499 0.936117995 1.059251790 1.087689952 1.277778764</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="-5.55958015" y3="-0.20742182" z3="2.14668613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.82121343" y3="-1.26256278" z3="2.33641731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.84247193" y3="0.01738285" z3="1.10432667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.18706833" y3="0.41828181" z3="2.80675956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07500539" y3="0.06540716" z3="2.38179864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.84312008" y3="1.0986241" z3="2.06821249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.47103912" y3="-0.59444726" z3="1.73128086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.6220269" y3="-0.11044027" z3="3.83406583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.19329694" y3="0.58764826" z3="4.47360484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5616786" y3="0.18849468" z3="3.91921928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.78269947" y3="-1.53517529" z3="4.35627155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.31960939" y3="-2.25700751" z3="3.65763697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85009508" y3="-1.82659172" z3="4.39962009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20322928" y3="-1.8393249" z3="5.71248721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77758797" y3="-1.20762744" z3="7.69863704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12931344" y3="-2.00800737" z3="7.30440621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23142837" y3="-1.64502311" z3="8.60773099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94602562" y3="0.01981913" z3="8.07842776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62861097" y3="0.78175871" z3="8.49848228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51940694" y3="0.47685584" z3="7.16443821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18063198" y3="-0.2658172" z3="9.08460316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12646813" y3="-1.09854348" z3="9.74612974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30856129" y3="0.6109403" z3="9.74399794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.54750303" y3="-0.58177335" z3="8.46603286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27197953" y3="-0.72976382" z3="9.28772864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.89885226" y3="0.30764193" z3="7.90891371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5897804" y3="-1.7968282" z3="7.54127832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.62399035" y3="-2.00579226" z3="7.21657093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20579482" y3="-2.70108037" z3="8.04700605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.98591168" y3="-1.63978419" z3="6.63037066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20541561" y3="-3.08678666" z3="6.05237798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.68229078" y3="-3.0917122" z3="7.07595787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83652556" y3="-0.88223754" z3="6.66078531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89885571" y3="0.16467585" z3="6.35281502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.79014401" y3="1.87216973" z3="7.40165963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.74801124" y3="2.1231026" z3="7.66863216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.3499356" y3="2.8179478" z3="7.30318275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.77639293" y3="1.39442152" z3="6.40787838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.43163479" y3="0.97246275" z3="8.45506888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56278614" y3="1.55214137" z3="9.38586577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.45182827" y3="0.69615159" z3="8.12874712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65988582" y3="-0.29898669" z3="8.80982325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16515182" y3="-0.7985213" z3="9.65584121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64671013" y3="-0.06047177" z3="9.17544448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60002187" y3="-1.36720768" z3="7.72866126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.35069109" y3="-2.5625496" z3="8.08346184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32323248" y3="-1.20510493" z3="6.89600697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5596,-.2074,2.1467;-5.8212,-1.2626,2.3364;-5.8425,.0174,1.1043;-6.1871,.4183,2.8068;-4.075,.0654,2.3818;-3.8431,1.0986,2.0682;-3.471,-.5944,1.7313;-3.622,-.1104,3.8341;-4.1933,.5876,4.4736;-2.5617,.1885,3.9192;-3.7827,-1.5352,4.3563;-3.3196,-2.257,3.6576;-4.8501,-1.8266,4.3996;-3.2032,-1.8393,5.7125;-1.7776,-1.2076,7.6986;-1.1293,-2.008,7.3044;-2.2314,-1.645,8.6077;-.946,.0198,8.0784;-1.6286,.7818,8.4985;-.5194,.4769,7.1644;.1806,-.2658,9.0846;-.1265,-1.0985,9.7461;.3086,.6109,9.744;1.5475,-.5818,8.466;2.272,-.7298,9.2877;1.8989,.3076,7.9089;1.5898,-1.7968,7.5413;2.624,-2.0058,7.2166;1.2058,-2.7011,8.047;.9859,-1.6398,6.6304;-3.2054,-3.0868,6.0524;-3.6823,-3.0917,7.076;-2.8365,-.8822,6.6608;-2.8989,.1647,6.3528;-4.7901,1.8722,7.4017;-3.748,2.1231,7.6686;-5.3499,2.8179,7.3032;-4.7764,1.3944,6.4079;-5.4316,.9725,8.4551;-5.5628,1.5521,9.3859;-6.4518,.6962,8.1287;-4.6599,-.299,8.8098;-5.1652,-.7985,9.6558;-3.6467,-.0605,9.1754;-4.6,-1.3672,7.7287;-4.3507,-2.5625,8.0835;-5.3232,-1.2051,6.896;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258015283365</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000513590781 0.000106780517 0.027249256070 0.008430197412</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125826024 -0.000392423 0.000005178 0.000159604 0.000377054 0.000421875 0.000785883 0.001137749 0.001269109 0.001499713 0.001746163 0.002129480 0.003099661 0.003934296 0.004350917 0.004371957 0.005366691 0.005643786 0.006468819 0.007606681 0.008513868 0.012379593 0.013220866 0.014593089 0.015483785 0.016817884 0.020796683 0.024180102 0.028219701 0.031007508 0.032511127 0.033093171 0.034766789 0.036160239 0.040680782 0.043946660 0.044312433 0.045382851 0.046129859 0.047797976 0.051934903 0.052148472 0.053202087 0.053723089 0.054892008 0.055380101 0.057036333 0.058521770 0.059874310 0.063819966 0.066312880 0.070053326 0.070785946 0.072423684 0.074161411 0.076897070 0.078726898 0.081095808 0.081300789 0.084326052 0.090909712 0.093079333 0.099518861 0.102142757 0.104166340 0.109960914 0.110641948 0.112250600 0.114350113 0.116414457 0.120023280 0.127681326 0.131495069 0.135837812 0.137892869 0.142526421 0.143338655 0.148612246 0.166662225 0.167889355 0.169638203 0.176890085 0.178576803 0.183695375 0.200179298 0.204933294 0.207348390 0.215565112 0.224560901 0.238058921 0.244200509 0.278036846 0.297260403 0.315356673 0.357868740 0.370426039 0.397777265 0.430419857 0.470584995 0.515415667 0.526063589 0.596265642 0.613081135 0.620916925 0.628938120 0.705067334 0.746275072 0.756606060 0.764331254 0.765990884 0.777275389 0.781121846 0.787896421 0.793849318 0.796866027 0.799099466 0.805894732 0.813021538 0.829825763 0.840808065 0.844143815 0.850450515 0.853575629 0.863674837 0.888396560 0.893277624 0.896954697 0.906652085 0.915845469 0.919142908 0.924304781 0.936129016 1.059277581 1.087693649 1.277780550</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="-5.54775611" y3="-0.19464" z3="2.15007856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.8192035" y3="-1.24754158" z3="2.34346298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.82667661" y3="0.02923265" z3="1.10637947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.17088903" y3="0.43968976" z3="2.80735968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0603954" y3="0.06402854" z3="2.38641532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.81898052" y3="1.09557216" z3="2.07270365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.46134231" y3="-0.60186177" z3="1.73662733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61168243" y3="-0.11539819" z3="3.83951543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.18245521" y3="0.58421412" z3="4.47787021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.55086676" y3="0.17968437" z3="3.92818274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.77826759" y3="-1.53935573" z3="4.36156741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.31411516" y3="-2.26313463" z3="3.66601361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.84614786" y3="-1.82757447" z3="4.40063502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20398354" y3="-1.84197181" z3="5.72041052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78057204" y3="-1.20590746" z3="7.70670067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13533067" y3="-2.01069773" z3="7.31646884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23484383" y3="-1.63654387" z3="8.61901789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94390884" y3="0.02084031" z3="8.0781492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62244212" y3="0.78636256" z3="8.49829032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51990391" y3="0.47320644" z3="7.16040626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.18689347" y3="-0.26563816" z3="9.0797614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11832935" y3="-1.09852262" z3="9.74237282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31898053" y3="0.61083919" z3="9.73908331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55014172" y3="-0.58332275" z3="8.45397983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.27782225" y3="-0.73726507" z3="9.27165478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.90213359" y3="0.3074084" z3="7.89863694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58319811" y3="-1.79490833" z3="7.52377469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.61322782" y3="-2.00498903" z3="7.18932167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20185678" y3="-2.70080169" z3="8.0285587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97232259" y3="-1.63241291" z3="6.61962805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20671642" y3="-3.08895976" z3="6.06220701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.68237886" y3="-3.09265212" z3="7.08594888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83952927" y3="-0.88311295" z3="6.66801048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90242825" y3="0.16327831" z3="6.35841063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.80727192" y3="1.8674222" z3="7.39511974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.76534398" y3="2.12328871" z3="7.66007881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.37064315" y3="2.81090396" z3="7.29271147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.79302408" y3="1.38502951" z3="6.40342194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.44392229" y3="0.96966413" z3="8.45374891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57629431" y3="1.5528229" z3="9.38230196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.46355109" y3="0.6873903" z3="8.12984143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66563448" y3="-0.29665212" z3="8.81281002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16708647" y3="-0.79510912" z3="9.66174621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65280879" y3="-0.0516312" z3="9.17548552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60265101" y3="-1.36842583" z3="7.73527619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3510616" y3="-2.56216312" z3="8.09360046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32562215" y3="-1.21034721" z3="6.90160484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5478,-.1946,2.1501;-5.8192,-1.2475,2.3435;-5.8267,.0292,1.1064;-6.1709,.4397,2.8074;-4.0604,.064,2.3864;-3.819,1.0956,2.0727;-3.4613,-.6019,1.7366;-3.6117,-.1154,3.8395;-4.1825,.5842,4.4779;-2.5509,.1797,3.9282;-3.7783,-1.5394,4.3616;-3.3141,-2.2631,3.666;-4.8461,-1.8276,4.4006;-3.204,-1.842,5.7204;-1.7806,-1.2059,7.7067;-1.1353,-2.0107,7.3165;-2.2348,-1.6365,8.619;-.9439,.0208,8.0781;-1.6224,.7864,8.4983;-.5199,.4732,7.1604;.1869,-.2656,9.0798;-.1183,-1.0985,9.7424;.319,.6108,9.7391;1.5501,-.5833,8.454;2.2778,-.7373,9.2717;1.9021,.3074,7.8986;1.5832,-1.7949,7.5238;2.6132,-2.005,7.1893;1.2019,-2.7008,8.0286;.9723,-1.6324,6.6196;-3.2067,-3.089,6.0622;-3.6824,-3.0927,7.0859;-2.8395,-.8831,6.668;-2.9024,.1633,6.3584;-4.8073,1.8674,7.3951;-3.7653,2.1233,7.6601;-5.3706,2.8109,7.2927;-4.793,1.385,6.4034;-5.4439,.9697,8.4537;-5.5763,1.5528,9.3823;-6.4636,.6874,8.1298;-4.6656,-.2967,8.8128;-5.1671,-.7951,9.6617;-3.6528,-.0516,9.1755;-4.6027,-1.3684,7.7353;-4.3511,-2.5622,8.0936;-5.3256,-1.2103,6.9016;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258017551365</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001070928198 0.000223806794 0.031504540670 0.008415787973</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125825981 -0.000204895 0.000040134 0.000167554 0.000383003 0.000470412 0.000818996 0.001137975 0.001322133 0.001547874 0.001746130 0.002128700 0.003109622 0.003938320 0.004362630 0.004371759 0.005370729 0.005645543 0.006471142 0.007611416 0.008539593 0.012383248 0.013221814 0.014600218 0.015484456 0.016818028 0.020797534 0.024180388 0.028221322 0.031007580 0.032512632 0.033096011 0.034766944 0.036168293 0.040681764 0.043948053 0.044312554 0.045384021 0.046129940 0.047798898 0.051937705 0.052151472 0.053209092 0.053726062 0.054893471 0.055383570 0.057036648 0.058522105 0.059881060 0.063823613 0.066313625 0.070059024 0.070786557 0.072424203 0.074161736 0.076906583 0.078727477 0.081096990 0.081303902 0.084326479 0.090910674 0.093085215 0.099519014 0.102143968 0.104166625 0.109961062 0.110642117 0.112250940 0.114350947 0.116414515 0.120023521 0.127682968 0.131496370 0.135838364 0.137896950 0.142528175 0.143348033 0.148626402 0.166662350 0.167896133 0.169653663 0.176902282 0.178578091 0.183704008 0.200179116 0.204933617 0.207393802 0.215574767 0.224589053 0.238060935 0.244247205 0.278050473 0.297270109 0.315357209 0.357926533 0.370435271 0.397798775 0.430421444 0.470606684 0.515437348 0.526064900 0.596273669 0.613081594 0.620919565 0.628942994 0.705068646 0.746289466 0.756606633 0.764334618 0.766007672 0.777278049 0.781127040 0.787897006 0.793853034 0.796866905 0.799101136 0.805942615 0.813023024 0.829829586 0.840808423 0.844156041 0.850451405 0.853656535 0.863690513 0.888398378 0.893278411 0.896955023 0.906717104 0.915849545 0.919266595 0.924316176 0.936129373 1.059280218 1.087696166 1.277780813</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="-5.54042285" y3="-0.18843156" z3="2.14861315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81898487" y3="-1.23828136" z3="2.34387669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.81903084" y3="0.03502763" z3="1.1048511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.15866036" y3="0.45083101" z3="2.80440829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05173333" y3="0.06358864" z3="2.38368457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.80371433" y3="1.0915081" z3="2.06471876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.45711767" y3="-0.60902535" z3="1.7377859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60266321" y3="-0.11081199" z3="3.83722705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.16511612" y3="0.59774485" z3="4.47243161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.53849944" y3="0.17476942" z3="3.92248864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.78171491" y3="-1.53111351" z3="4.36552603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3281259" y3="-2.26115645" z3="3.66955077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85279381" y3="-1.80919369" z3="4.41092132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20439689" y3="-1.836526" z3="5.72231666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77961664" y3="-1.20327799" z3="7.70856568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13580812" y3="-2.00838452" z3="7.31653486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23162193" y3="-1.63360864" z3="8.62216604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94261868" y3="0.02420156" z3="8.07784629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.62038535" y3="0.7885676" z3="8.50194023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52286876" y3="0.47795901" z3="7.1588523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19200445" y3="-0.26045785" z3="9.07462123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11221573" y3="-1.08733379" z3="9.7444399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33027767" y3="0.61995444" z3="9.7266734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55125343" y3="-0.58653697" z3="8.44492104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.2828994" y3="-0.73249647" z3="9.26011902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.90056911" y3="0.29764855" z3="7.87924233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58084907" y3="-1.80701761" z3="7.52718098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.61257435" y3="-2.02250766" z3="7.19714205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19576526" y3="-2.70631968" z3="8.04048823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.97192805" y3="-1.65226485" z3="6.61883252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20573995" y3="-3.08422388" z3="6.06110573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67900309" y3="-3.09104878" z3="7.08573673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84029356" y3="-0.87982404" z3="6.67189126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9049941" y3="0.16730614" z3="6.36487085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.8292942" y3="1.85815431" z3="7.3908975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78872143" y3="2.12600719" z3="7.64627712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.40214769" y3="2.79511681" z3="7.28509246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.81700644" y3="1.36797808" z3="6.40310631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.45080256" y3="0.96339858" z3="8.46012673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57761916" y3="1.55095285" z3="9.38654931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.47160254" y3="0.6740763" z3="8.1472362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6628545" y3="-0.29759602" z3="8.8175415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15628138" y3="-0.7980381" z3="9.67005802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64935909" y3="-0.04537342" z3="9.17383757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60025912" y3="-1.36936504" z3="7.73959515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.34659024" y3="-2.56327594" z3="8.09630795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32492605" y3="-1.2119626" z3="6.90715476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5404,-.1884,2.1486;-5.819,-1.2383,2.3439;-5.819,.035,1.1049;-6.1587,.4508,2.8044;-4.0517,.0636,2.3837;-3.8037,1.0915,2.0647;-3.4571,-.609,1.7378;-3.6027,-.1108,3.8372;-4.1651,.5977,4.4724;-2.5385,.1748,3.9225;-3.7817,-1.5311,4.3655;-3.3281,-2.2612,3.6696;-4.8528,-1.8092,4.4109;-3.2044,-1.8365,5.7223;-1.7796,-1.2033,7.7086;-1.1358,-2.0084,7.3165;-2.2316,-1.6336,8.6222;-.9426,.0242,8.0778;-1.6204,.7886,8.5019;-.5229,.478,7.1589;.192,-.2605,9.0746;-.1122,-1.0873,9.7444;.3303,.62,9.7267;1.5513,-.5865,8.4449;2.2829,-.7325,9.2601;1.9006,.2976,7.8792;1.5808,-1.807,7.5272;2.6126,-2.0225,7.1971;1.1958,-2.7063,8.0405;.9719,-1.6523,6.6188;-3.2057,-3.0842,6.0611;-3.679,-3.091,7.0857;-2.8403,-.8798,6.6719;-2.905,.1673,6.3649;-4.8293,1.8582,7.3909;-3.7887,2.126,7.6463;-5.4021,2.7951,7.2851;-4.817,1.368,6.4031;-5.4508,.9634,8.4601;-5.5776,1.551,9.3865;-6.4716,.6741,8.1472;-4.6629,-.2976,8.8175;-5.1563,-.798,9.6701;-3.6494,-.0454,9.1738;-4.6003,-1.3694,7.7396;-4.3466,-2.5633,8.0963;-5.3249,-1.212,6.9072;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258027264790</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000760277927 0.000202235565 0.028320324215 0.008421664181</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125826192 -0.000147294 0.000051001 0.000167742 0.000383233 0.000472142 0.000817572 0.001148698 0.001364462 0.001627958 0.001757827 0.002131045 0.003118569 0.003941040 0.004370106 0.004398284 0.005375991 0.005647684 0.006481509 0.007625508 0.008581535 0.012391250 0.013226202 0.014626250 0.015486668 0.016819298 0.020799751 0.024180445 0.028223459 0.031007648 0.032515042 0.033100697 0.034767249 0.036187539 0.040684660 0.043950073 0.044312686 0.045387815 0.046130704 0.047800256 0.051944433 0.052154678 0.053224985 0.053736159 0.054900080 0.055388136 0.057041903 0.058523169 0.059886125 0.063823765 0.066314605 0.070059603 0.070790670 0.072425133 0.074161920 0.076918725 0.078729951 0.081100619 0.081308397 0.084327783 0.090911458 0.093089510 0.099519458 0.102144668 0.104166924 0.109961533 0.110642905 0.112253085 0.114351874 0.116416593 0.120024828 0.127686143 0.131497112 0.135844874 0.137902255 0.142534761 0.143381235 0.148632187 0.166667380 0.167926473 0.169682519 0.176909049 0.178589809 0.183707861 0.200179888 0.204935956 0.207397790 0.215588259 0.224597043 0.238061283 0.244272219 0.278050927 0.297274058 0.315359558 0.357959638 0.370450607 0.397815641 0.430448088 0.470654092 0.515524872 0.526065708 0.596274974 0.613084047 0.620937331 0.628969521 0.705075231 0.746325225 0.756609251 0.764338573 0.766009228 0.777283170 0.781141474 0.787897731 0.793854171 0.796869361 0.799123371 0.805979251 0.813030809 0.829829972 0.840811918 0.844157560 0.850484919 0.853724840 0.863690716 0.888400867 0.893281469 0.896965009 0.906798803 0.915857072 0.919294660 0.924317994 0.936130027 1.059287018 1.087696751 1.277781377</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="-5.53494387" y3="-0.17664545" z3="2.14976825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81930007" y3="-1.22519609" z3="2.34677567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.81417266" y3="0.04788482" z3="1.10623862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.1480689" y3="0.46701665" z3="2.80697626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04408835" y3="0.06416474" z3="2.38112534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.78947124" y3="1.08994347" z3="2.05967735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.45552889" y3="-0.61383974" z3="1.73455096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59422039" y3="-0.11120914" z3="3.83441932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.1499589" y3="0.60395059" z3="4.46874928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52774432" y3="0.16504096" z3="3.91748683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.784885" y3="-1.52831686" z3="4.36748842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.34132973" y3="-2.26535281" z3="3.67285901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85822477" y3="-1.79433088" z3="4.41732195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20535858" y3="-1.83371921" z3="5.72350732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77861896" y3="-1.19770792" z3="7.70796995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13909423" y3="-2.0076626" z3="7.31963505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22865653" y3="-1.6201771" z3="8.62545823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93591069" y3="0.0277895" z3="8.0664531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61074952" y3="0.79882308" z3="8.48235712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51341401" y3="0.47086738" z3="7.14394863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19697041" y3="-0.25388987" z3="9.06755724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11208852" y3="-1.07545819" z3="9.74243671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33759052" y3="0.630262" z3="9.71479586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55657558" y3="-0.58938528" z3="8.44208636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.28665188" y3="-0.73251621" z3="9.26021465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.91105255" y3="0.28966166" z3="7.87018654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58075619" y3="-1.81722694" z3="7.53384386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.60872334" y3="-2.03843038" z3="7.19985224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19711162" y3="-2.71158039" z3="8.05631462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.96719714" y3="-1.66886643" z3="6.62908231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20417741" y3="-3.08159362" z3="6.06179393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67427876" y3="-3.08968083" z3="7.08785021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84167192" y3="-0.87648283" z3="6.67311024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90954456" y3="0.17062672" z3="6.36653052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.85170241" y3="1.84995367" z3="7.38903026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.81058607" y3="2.12467995" z3="7.63853861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.43046801" y3="2.78376436" z3="7.28195455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.84206896" y3="1.35528628" z3="6.40310033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4615958" y3="0.95506023" z3="8.46567037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58616487" y3="1.54467998" z3="9.39130346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48252325" y3="0.65782258" z3="8.16005815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66218458" y3="-0.29877205" z3="8.82130305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14588623" y3="-0.8011699" z3="9.67798971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64882675" y3="-0.03725242" z3="9.17022057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59806486" y3="-1.37106151" z3="7.74407741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33978858" y3="-2.56390783" z3="8.10063233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32475211" y3="-1.21650883" z3="6.91305111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5349,-.1766,2.1498;-5.8193,-1.2252,2.3468;-5.8142,.0479,1.1062;-6.1481,.467,2.807;-4.0441,.0642,2.3811;-3.7895,1.0899,2.0597;-3.4555,-.6138,1.7346;-3.5942,-.1112,3.8344;-4.15,.604,4.4687;-2.5277,.165,3.9175;-3.7849,-1.5283,4.3675;-3.3413,-2.2654,3.6729;-4.8582,-1.7943,4.4173;-3.2054,-1.8337,5.7235;-1.7786,-1.1977,7.708;-1.1391,-2.0077,7.3196;-2.2287,-1.6202,8.6255;-.9359,.0278,8.0665;-1.6107,.7988,8.4824;-.5134,.4709,7.1439;.197,-.2539,9.0676;-.1121,-1.0755,9.7424;.3376,.6303,9.7148;1.5566,-.5894,8.4421;2.2867,-.7325,9.2602;1.9111,.2897,7.8702;1.5808,-1.8172,7.5338;2.6087,-2.0384,7.1999;1.1971,-2.7116,8.0563;.9672,-1.6689,6.6291;-3.2042,-3.0816,6.0618;-3.6743,-3.0897,7.0879;-2.8417,-.8765,6.6731;-2.9095,.1706,6.3665;-4.8517,1.85,7.389;-3.8106,2.1247,7.6385;-5.4305,2.7838,7.282;-4.8421,1.3553,6.4031;-5.4616,.9551,8.4657;-5.5862,1.5447,9.3913;-6.4825,.6578,8.1601;-4.6622,-.2988,8.8213;-5.1459,-.8012,9.678;-3.6488,-.0373,9.1702;-4.5981,-1.3711,7.7441;-4.3398,-2.5639,8.1006;-5.3248,-1.2165,6.9131;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258033207486</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000790261780 0.000217249310 0.034012700989 0.008416998782</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125827277 -0.000194364 0.000047268 0.000168525 0.000364093 0.000442330 0.000815048 0.001174023 0.001384408 0.001659460 0.001877824 0.002067786 0.003132245 0.003942205 0.004364917 0.004454036 0.005381672 0.005647320 0.006479388 0.007632026 0.008602342 0.012396373 0.013235656 0.014635243 0.015485855 0.016844733 0.020809411 0.024180558 0.028223425 0.031007510 0.032515733 0.033099911 0.034767922 0.036193103 0.040689047 0.043952504 0.044311415 0.045393271 0.046129756 0.047801843 0.051950727 0.052155601 0.053252990 0.053736521 0.054904398 0.055389322 0.057036395 0.058524388 0.059908945 0.063832558 0.066316882 0.070061052 0.070791319 0.072431052 0.074164530 0.076918453 0.078738156 0.081100117 0.081308650 0.084325637 0.090912577 0.093091214 0.099520210 0.102146261 0.104171425 0.109962962 0.110644812 0.112253572 0.114353413 0.116419315 0.120024783 0.127686376 0.131498509 0.135851434 0.137904307 0.142532572 0.143388596 0.148630935 0.166672612 0.167982403 0.169704147 0.176921821 0.178592466 0.183709628 0.200207050 0.204937974 0.207425745 0.215598218 0.224611958 0.238068179 0.244288448 0.278049826 0.297318088 0.315365866 0.357965897 0.370467639 0.397886539 0.430535564 0.470728218 0.515613902 0.526065892 0.596276163 0.613095481 0.620938708 0.628992284 0.705074414 0.746359162 0.756613902 0.764338943 0.766007067 0.777288627 0.781147994 0.787898488 0.793860250 0.796872685 0.799166190 0.805984891 0.813032742 0.829829688 0.840814919 0.844167827 0.850501204 0.853761589 0.863685607 0.888403219 0.893275049 0.896969758 0.906850204 0.915861453 0.919295580 0.924326552 0.936124321 1.059283969 1.087696969 1.277781012</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="-5.52511019" y3="-0.16591397" z3="2.15043116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81765006" y3="-1.21140454" z3="2.3502002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.80242384" y3="0.05772457" z3="1.10632412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.13307276" y3="0.48438164" z3="2.80537627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.03246665" y3="0.06436365" z3="2.38165068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.77003968" y3="1.087563" z3="2.05836967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44895893" y3="-0.61947618" z3="1.73687103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58445302" y3="-0.11146444" z3="3.83535097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.13369887" y3="0.61025241" z3="4.46761039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.51560197" y3="0.15560524" z3="3.91811568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.78696964" y3="-1.52579563" z3="4.37178736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.35114546" y3="-2.26851492" z3="3.67805432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86286299" y3="-1.78263126" z3="4.42458571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20701235" y3="-1.8324817" z3="5.7272327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77765529" y3="-1.19705838" z3="7.70982822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13852194" y3="-2.00607174" z3="7.31809924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22686804" y3="-1.62210238" z3="8.62783504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93510439" y3="0.03038656" z3="8.06897478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60942502" y3="0.79951084" z3="8.49033144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51636181" y3="0.47700442" z3="7.14557312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20209538" y3="-0.25030161" z3="9.06395406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10446988" y3="-1.0673137" z3="9.74464899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34858549" y3="0.63692217" z3="9.70489073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.55671793" y3="-0.59195521" z3="8.43258141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29105702" y3="-0.73175447" z3="9.24636246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9087166" y3="0.28334105" z3="7.85440467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57577002" y3="-1.82419112" z3="7.52977232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.60450321" y3="-2.0502731" z3="7.19838474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18721699" y3="-2.71498519" z3="8.05586179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.96442595" y3="-1.67702687" z3="6.6219269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20587301" y3="-3.08048985" z3="6.06511547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67295339" y3="-3.08919699" z3="7.09236878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84270884" y3="-0.87547986" z3="6.67690808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91134889" y3="0.17182636" z3="6.37092549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.8748148" y3="1.84020664" z3="7.38084304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.83606653" y3="2.12867691" z3="7.61919053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.46448071" y3="2.7656846" z3="7.26876745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.8663076" y3="1.33546" z3="6.40043042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46826881" y3="0.95109189" z3="8.4698594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58725592" y3="1.54693772" z3="9.3918799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.4902004" y3="0.6464518" z3="8.17659508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.65926043" y3="-0.29680405" z3="8.82550325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13504301" y3="-0.79905015" z3="9.68670888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64488036" y3="-0.02844017" z3="9.16702291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5962603" y3="-1.37141531" z3="7.75017347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33630374" y3="-2.56365357" z3="8.10750347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32467308" y3="-1.21880784" z3="6.92016603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5251,-.1659,2.1504;-5.8177,-1.2114,2.3502;-5.8024,.0577,1.1063;-6.1331,.4844,2.8054;-4.0325,.0644,2.3817;-3.77,1.0876,2.0584;-3.449,-.6195,1.7369;-3.5845,-.1115,3.8354;-4.1337,.6103,4.4676;-2.5156,.1556,3.9181;-3.787,-1.5258,4.3718;-3.3511,-2.2685,3.6781;-4.8629,-1.7826,4.4246;-3.207,-1.8325,5.7272;-1.7777,-1.1971,7.7098;-1.1385,-2.0061,7.3181;-2.2269,-1.6221,8.6278;-.9351,.0304,8.069;-1.6094,.7995,8.4903;-.5164,.477,7.1456;.2021,-.2503,9.064;-.1045,-1.0673,9.7446;.3486,.6369,9.7049;1.5567,-.592,8.4326;2.2911,-.7318,9.2464;1.9087,.2833,7.8544;1.5758,-1.8242,7.5298;2.6045,-2.0503,7.1984;1.1872,-2.715,8.0559;.9644,-1.677,6.6219;-3.2059,-3.0805,6.0651;-3.673,-3.0892,7.0924;-2.8427,-.8755,6.6769;-2.9113,.1718,6.3709;-4.8748,1.8402,7.3808;-3.8361,2.1287,7.6192;-5.4645,2.7657,7.2688;-4.8663,1.3355,6.4004;-5.4683,.9511,8.4699;-5.5873,1.5469,9.3919;-6.4902,.6465,8.1766;-4.6593,-.2968,8.8255;-5.135,-.7991,9.6867;-3.6449,-.0284,9.167;-4.5963,-1.3714,7.7502;-4.3363,-2.5637,8.1075;-5.3247,-1.2188,6.9202;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258037762172</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000858218222 0.000209142656 0.023971148608 0.008411588542</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125827322 -0.000151293 0.000047647 0.000172549 0.000364080 0.000464837 0.000816993 0.001197146 0.001383352 0.001661106 0.002018385 0.002071461 0.003142921 0.003943594 0.004365638 0.004486543 0.005383097 0.005654767 0.006479357 0.007637898 0.008602912 0.012397099 0.013244042 0.014636439 0.015486510 0.016886700 0.020825871 0.024180618 0.028224596 0.031009948 0.032517249 0.033099827 0.034768091 0.036194284 0.040692471 0.043954943 0.044311960 0.045397692 0.046131979 0.047802938 0.051955408 0.052155674 0.053265163 0.053737225 0.054905448 0.055389570 0.057037015 0.058524916 0.059936903 0.063857300 0.066324296 0.070063650 0.070792009 0.072436133 0.074171126 0.076918843 0.078739858 0.081100180 0.081309468 0.084327718 0.090912606 0.093091666 0.099520755 0.102148737 0.104180832 0.109964898 0.110647009 0.112256278 0.114354038 0.116422701 0.120024956 0.127686764 0.131500606 0.135855148 0.137905439 0.142534687 0.143396492 0.148632236 0.166681474 0.168042457 0.169707594 0.176928705 0.178597065 0.183710553 0.200233629 0.204939307 0.207448934 0.215650669 0.224617384 0.238101620 0.244294567 0.278051465 0.297350611 0.315367329 0.357968330 0.370491402 0.397953366 0.430656020 0.470803763 0.515736446 0.526065895 0.596284281 0.613113758 0.620947301 0.629010997 0.705080530 0.746393558 0.756616190 0.764341505 0.766012824 0.777289585 0.781162694 0.787898764 0.793864726 0.796873915 0.799211275 0.805984938 0.813034053 0.829830871 0.840818346 0.844175700 0.850531177 0.853767874 0.863686406 0.888429393 0.893276249 0.896981266 0.906852921 0.915866855 0.919319537 0.924327475 0.936128705 1.059292285 1.087698240 1.277782246</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="-5.51707321" y3="-0.15393848" z3="2.15192845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81799646" y3="-1.19633568" z3="2.3550401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.79297494" y3="0.06858509" z3="1.10718573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.11960957" y3="0.50321452" z3="2.8049942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.02256785" y3="0.06504795" z3="2.38204057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.75162696" y3="1.08461914" z3="2.05492374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44518009" y3="-0.62591459" z3="1.73971206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.57515072" y3="-0.10928334" z3="3.83618091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.11692208" y3="0.61996907" z3="4.46607665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50365769" y3="0.14800757" z3="3.91736534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79083175" y3="-1.51988038" z3="4.37743386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.36687353" y3="-2.26899769" z3="3.68367341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86928382" y3="-1.76381318" z3="4.43584421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20816157" y3="-1.82931698" z3="5.73116575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77814108" y3="-1.19281223" z3="7.71390396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14372104" y3="-2.00741308" z3="7.3270835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22402391" y3="-1.6074969" z3="8.63670672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93036758" y3="0.03289436" z3="8.05961799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60130158" y3="0.80768276" z3="8.47538918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51303807" y3="0.4696055" z3="7.13192392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20789126" y3="-0.24413096" z3="9.05521223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10035185" y3="-1.05668995" z3="9.74111495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35726054" y3="0.6463675" z3="9.69157372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56143624" y3="-0.59309532" z3="8.42439192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29641451" y3="-0.72899525" z3="9.23900353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.91518807" y3="0.27710121" z3="7.83924989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57522914" y3="-1.8321999" z3="7.53146965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.6015742" y3="-2.06395126" z3="7.198369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18684263" y3="-2.71727446" z3="8.06606021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.96091195" y3="-1.69109811" z3="6.62574734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2049239" y3="-3.07792589" z3="6.06636433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66899065" y3="-3.08959842" z3="7.09477566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84505164" y3="-0.87369142" z3="6.6822995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91618632" y3="0.17382003" z3="6.37761728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.89425131" y3="1.82915704" z3="7.37489408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.85380812" y3="2.12129814" z3="7.60714665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.48672852" y3="2.75362645" z3="7.26081261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.89027875" y3="1.31938272" z3="6.39651914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47915013" y3="0.94249562" z3="8.47213592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.59552762" y3="1.54224795" z3="9.39222416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5016116" y3="0.63171694" z3="8.18535646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66204059" y3="-0.2996978" z3="8.82960542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13215727" y3="-0.80295228" z3="9.69342686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64857024" y3="-0.02361702" z3="9.16752749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59556186" y3="-1.37514751" z3="7.75552353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33132132" y3="-2.56652179" z3="8.11284888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32521742" y3="-1.2257124" z3="6.92589117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5171,-.1539,2.1519;-5.818,-1.1963,2.355;-5.793,.0686,1.1072;-6.1196,.5032,2.805;-4.0226,.065,2.382;-3.7516,1.0846,2.0549;-3.4452,-.6259,1.7397;-3.5752,-.1093,3.8362;-4.1169,.62,4.4661;-2.5037,.148,3.9174;-3.7908,-1.5199,4.3774;-3.3669,-2.269,3.6837;-4.8693,-1.7638,4.4358;-3.2082,-1.8293,5.7312;-1.7781,-1.1928,7.7139;-1.1437,-2.0074,7.3271;-2.224,-1.6075,8.6367;-.9304,.0329,8.0596;-1.6013,.8077,8.4754;-.513,.4696,7.1319;.2079,-.2441,9.0552;-.1004,-1.0567,9.7411;.3573,.6464,9.6916;1.5614,-.5931,8.4244;2.2964,-.729,9.239;1.9152,.2771,7.8392;1.5752,-1.8322,7.5315;2.6016,-2.064,7.1984;1.1868,-2.7173,8.0661;.9609,-1.6911,6.6257;-3.2049,-3.0779,6.0664;-3.669,-3.0896,7.0948;-2.8451,-.8737,6.6823;-2.9162,.1738,6.3776;-4.8943,1.8292,7.3749;-3.8538,2.1213,7.6071;-5.4867,2.7536,7.2608;-4.8903,1.3194,6.3965;-5.4792,.9425,8.4721;-5.5955,1.5422,9.3922;-6.5016,.6317,8.1854;-4.662,-.2997,8.8296;-5.1322,-.803,9.6934;-3.6486,-.0236,9.1675;-4.5956,-1.3751,7.7555;-4.3313,-2.5665,8.1128;-5.3252,-1.2257,6.9259;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258040869806</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000641573325 0.000185915651 0.032622801762 0.008412648305</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125827212 -0.000132108 0.000058917 0.000181737 0.000367064 0.000470325 0.000820142 0.001211058 0.001414674 0.001685867 0.002040784 0.002093380 0.003141790 0.003944931 0.004365680 0.004494016 0.005389472 0.005658711 0.006479412 0.007638324 0.008601649 0.012397341 0.013249184 0.014636300 0.015488754 0.016929926 0.020845249 0.024180907 0.028226369 0.031013493 0.032517960 0.033100122 0.034768018 0.036193820 0.040694353 0.043958882 0.044312921 0.045399756 0.046136314 0.047803044 0.051956073 0.052155916 0.053273203 0.053738005 0.054905607 0.055390113 0.057037711 0.058528067 0.059976881 0.063877510 0.066333070 0.070065232 0.070796887 0.072440914 0.074184392 0.076921446 0.078740794 0.081100131 0.081310145 0.084330928 0.090913618 0.093092358 0.099520676 0.102150859 0.104186079 0.109967065 0.110647730 0.112257517 0.114354641 0.116422652 0.120026331 0.127687125 0.131502785 0.135856212 0.137905493 0.142546519 0.143395877 0.148633230 0.166685256 0.168071956 0.169708043 0.176938397 0.178600355 0.183710512 0.200269722 0.204941549 0.207487077 0.215694030 0.224641049 0.238142039 0.244308889 0.278053296 0.297409622 0.315370091 0.357968929 0.370498526 0.398028213 0.430726548 0.470828087 0.515784344 0.526066540 0.596294630 0.613125681 0.620947674 0.629019598 0.705096943 0.746407497 0.756616470 0.764341834 0.766021313 0.777289616 0.781166347 0.787901138 0.793882126 0.796875289 0.799231663 0.805986479 0.813038005 0.829834608 0.840818973 0.844185007 0.850533858 0.853772053 0.863687336 0.888467631 0.893277579 0.896981378 0.906853028 0.915922352 0.919337761 0.924336786 0.936136328 1.059308722 1.087699044 1.277785168</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="-5.50370374" y3="-0.14477449" z3="2.1511098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81133269" y3="-1.18552058" z3="2.35469863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77524772" y3="0.07858221" z3="1.10532438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.10423779" y3="0.51687051" z3="2.80230386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.0083576" y3="0.06472576" z3="2.38478508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.73046815" y3="1.08278237" z3="2.05787161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43308251" y3="-0.63010157" z3="1.74403786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56654619" y3="-0.11145424" z3="3.8403074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.10713971" y3="0.62067677" z3="4.46808103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49426039" y3="0.14077213" z3="3.9248885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.78987319" y3="-1.52067307" z3="4.38257233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.3670937" y3="-2.27297832" z3="3.69135753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86960075" y3="-1.76010256" z3="4.43862596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.21057306" y3="-1.82921568" z3="5.73787227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77986879" y3="-1.19089788" z3="7.71925597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14825563" y3="-2.00831319" z3="7.33323414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22674337" y3="-1.60282949" z3="8.64403637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92739999" y3="0.03422243" z3="8.0606624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59442137" y3="0.81153929" z3="8.47841705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5119815" y3="0.46901819" z3="7.13027019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21489038" y3="-0.24460489" z3="9.05098484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09125186" y3="-1.05550319" z3="9.73928573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36966901" y3="0.64616831" z3="9.6850353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56410153" y3="-0.5970105" z3="8.41336853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.30284408" y3="-0.73599631" z3="9.22367756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.91731602" y3="0.27294012" z3="7.82770645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57050437" y3="-1.83456461" z3="7.517946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.59502075" y3="-2.06791704" z3="7.17986668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18206581" y3="-2.72014709" z3="8.05214262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.95287733" y3="-1.68978338" z3="6.61466669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20839249" y3="-3.07755553" z3="6.07453507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67013389" y3="-3.08807724" z3="7.10375222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84749406" y3="-0.8722527" z3="6.68824695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9191531" y3="0.17506161" z3="6.3829032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.91752881" y3="1.82189072" z3="7.36881139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.8801536" y3="2.12609729" z3="7.5940075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.51935132" y3="2.73857671" z3="7.24950841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.91161952" y3="1.30375133" z3="6.39505114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49001584" y3="0.93996184" z3="8.4750369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60487177" y3="1.54494717" z3="9.39177916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51167744" y3="0.62113712" z3="8.19648449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66369753" y3="-0.29523646" z3="8.83401108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12639912" y3="-0.79736244" z3="9.70211129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65037376" y3="-0.01149931" z3="9.16534693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59675724" y3="-1.37408544" z3="7.76293475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.33053863" y3="-2.56406606" z3="8.1228312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32717546" y3="-1.22786137" z3="6.93360739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5037,-.1448,2.1511;-5.8113,-1.1855,2.3547;-5.7752,.0786,1.1053;-6.1042,.5169,2.8023;-4.0084,.0647,2.3848;-3.7305,1.0828,2.0579;-3.4331,-.6301,1.744;-3.5665,-.1115,3.8403;-4.1071,.6207,4.4681;-2.4943,.1408,3.9249;-3.7899,-1.5207,4.3826;-3.3671,-2.273,3.6914;-4.8696,-1.7601,4.4386;-3.2106,-1.8292,5.7379;-1.7799,-1.1909,7.7193;-1.1483,-2.0083,7.3332;-2.2267,-1.6028,8.644;-.9274,.0342,8.0607;-1.5944,.8115,8.4784;-.512,.469,7.1303;.2149,-.2446,9.051;-.0913,-1.0555,9.7393;.3697,.6462,9.685;1.5641,-.597,8.4134;2.3028,-.736,9.2237;1.9173,.2729,7.8277;1.5705,-1.8346,7.5179;2.595,-2.0679,7.1799;1.1821,-2.7201,8.0521;.9529,-1.6898,6.6147;-3.2084,-3.0776,6.0745;-3.6701,-3.0881,7.1038;-2.8475,-.8723,6.6882;-2.9192,.1751,6.3829;-4.9175,1.8219,7.3688;-3.8802,2.1261,7.594;-5.5194,2.7386,7.2495;-4.9116,1.3038,6.3951;-5.49,.94,8.475;-5.6049,1.5449,9.3918;-6.5117,.6211,8.1965;-4.6637,-.2952,8.834;-5.1264,-.7974,9.7021;-3.6504,-.0115,9.1653;-4.5968,-1.3741,7.7629;-4.3305,-2.5641,8.1228;-5.3272,-1.2279,6.9336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258041793492</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000512974759 0.000147932485 0.024976957522 0.008386977891</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125827233 -0.000031573 0.000068107 0.000184052 0.000371947 0.000478755 0.000821516 0.001211744 0.001428407 0.001709148 0.002043497 0.002117233 0.003142679 0.003946548 0.004365450 0.004495514 0.005395726 0.005662567 0.006480081 0.007638488 0.008604837 0.012400378 0.013251138 0.014637024 0.015491779 0.016955654 0.020858408 0.024181068 0.028227827 0.031015674 0.032517902 0.033100348 0.034768386 0.036196970 0.040695311 0.043960607 0.044313505 0.045400995 0.046139156 0.047803482 0.051956390 0.052155998 0.053273052 0.053739913 0.054905952 0.055390281 0.057038882 0.058529357 0.059993394 0.063889750 0.066336792 0.070066537 0.070799866 0.072442229 0.074193453 0.076926148 0.078741028 0.081100562 0.081310296 0.084331983 0.090914367 0.093092929 0.099520833 0.102151043 0.104187713 0.109967835 0.110647904 0.112258077 0.114355742 0.116423297 0.120026942 0.127687812 0.131505277 0.135856589 0.137906293 0.142557057 0.143396361 0.148634626 0.166688091 0.168081476 0.169710734 0.176940692 0.178605763 0.183710714 0.200297866 0.204943581 0.207487834 0.215749201 0.224647984 0.238151914 0.244365441 0.278053916 0.297428744 0.315371771 0.357977504 0.370499460 0.398052327 0.430758117 0.470828341 0.515805060 0.526067500 0.596316541 0.613133604 0.620948041 0.629021216 0.705101625 0.746409616 0.756621585 0.764342210 0.766030741 0.777290102 0.781166437 0.787901596 0.793893735 0.796880353 0.799235720 0.805994254 0.813045270 0.829842433 0.840819499 0.844185386 0.850540568 0.853773323 0.863702924 0.888499936 0.893285245 0.896984834 0.906863013 0.915965156 0.919358270 0.924337359 0.936144163 1.059345584 1.087699247 1.277789492</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="-5.49841801" y3="-0.13028676" z3="2.15531531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.81809709" y3="-1.16575156" z3="2.36526868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.77092309" y3="0.09066916" z3="1.10925904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.08846742" y3="0.54184747" z3="2.80439474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00001675" y3="0.06317493" z3="2.38327379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.7112686" y3="1.0761416" z3="2.05053454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.43531318" y3="-0.64125205" z3="1.74427339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.5550448" y3="-0.11133741" z3="3.83815335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.08414304" y3="0.63017664" z3="4.46434976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47937191" y3="0.12826605" z3="3.91791272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79333214" y3="-1.51565688" z3="4.38672482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.38393917" y3="-2.27527678" z3="3.69577683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87578314" y3="-1.740802" z3="4.44941583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.21105419" y3="-1.82663693" z3="5.74022632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77931293" y3="-1.18769037" z3="7.72112177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.15015527" y3="-2.00759206" z3="7.3366109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22283525" y3="-1.59440583" z3="8.64909794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92479904" y3="0.03759174" z3="8.05451336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59030704" y3="0.81739355" z3="8.47009136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51144326" y3="0.46746078" z3="7.12149064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2185539" y3="-0.23755273" z3="9.04425411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.08865292" y3="-1.04364177" z3="9.73808348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3763197" y3="0.65693518" z3="9.67281244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.566033" y3="-0.59720993" z3="8.40709777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.30536409" y3="-0.73142819" z3="9.21778725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92029145" y3="0.26771363" z3="7.81443442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56893645" y3="-1.84179784" z3="7.52154478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.59295151" y3="-2.08086366" z3="7.18581865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17760703" y3="-2.72194591" z3="8.06273981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.95208356" y3="-1.70257607" z3="6.61677514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2065308" y3="-3.07550601" z3="6.07445971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66537273" y3="-3.08889922" z3="7.10491154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84921353" y3="-0.87097529" z3="6.69184284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92326457" y3="0.17656554" z3="6.38774167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.93535978" y3="1.81044205" z3="7.3627455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.8969652" y3="2.11938896" z3="7.58060635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.54107524" y3="2.72501781" z3="7.24121653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.93374514" y3="1.28627069" z3="6.39198338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49805275" y3="0.93199246" z3="8.4777016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60903378" y3="1.54122812" z3="9.3921638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52070276" y3="0.6079556" z3="8.20703419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66423892" y3="-0.29841667" z3="8.83752418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1214979" y3="-0.80152047" z3="9.70817556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.65115698" y3="-0.00829116" z3="9.16497149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5949451" y3="-1.37792538" z3="7.76743153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32482599" y3="-2.56723957" z3="8.12700292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32696529" y3="-1.23441617" z3="6.93868614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4984,-.1303,2.1553;-5.8181,-1.1658,2.3653;-5.7709,.0907,1.1093;-6.0885,.5418,2.8044;-4,.0632,2.3833;-3.7113,1.0761,2.0505;-3.4353,-.6413,1.7443;-3.555,-.1113,3.8382;-4.0841,.6302,4.4643;-2.4794,.1283,3.9179;-3.7933,-1.5157,4.3867;-3.3839,-2.2753,3.6958;-4.8758,-1.7408,4.4494;-3.2111,-1.8266,5.7402;-1.7793,-1.1877,7.7211;-1.1502,-2.0076,7.3366;-2.2228,-1.5944,8.6491;-.9248,.0376,8.0545;-1.5903,.8174,8.4701;-.5114,.4675,7.1215;.2186,-.2376,9.0443;-.0887,-1.0436,9.7381;.3763,.6569,9.6728;1.566,-.5972,8.4071;2.3054,-.7314,9.2178;1.9203,.2677,7.8144;1.5689,-1.8418,7.5215;2.593,-2.0809,7.1858;1.1776,-2.7219,8.0627;.9521,-1.7026,6.6168;-3.2065,-3.0755,6.0745;-3.6654,-3.0889,7.1049;-2.8492,-.871,6.6918;-2.9233,.1766,6.3877;-4.9354,1.8104,7.3627;-3.897,2.1194,7.5806;-5.5411,2.725,7.2412;-4.9337,1.2863,6.392;-5.4981,.932,8.4777;-5.609,1.5412,9.3922;-6.5207,.608,8.207;-4.6642,-.2984,8.8375;-5.1215,-.8015,9.7082;-3.6512,-.0083,9.165;-4.5949,-1.3779,7.7674;-4.3248,-2.5672,8.127;-5.327,-1.2344,6.9387;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258042555871</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000549226799 0.000108666183 0.025819166011 0.008454669292</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.125827359 -0.000020948 0.000076340 0.000170752 0.000343054 0.000488329 0.000800711 0.001201077 0.001437512 0.001722680 0.002040894 0.002114516 0.003143718 0.003948916 0.004363892 0.004495982 0.005397478 0.005662289 0.006480012 0.007636637 0.008607202 0.012403420 0.013250954 0.014635153 0.015495387 0.016963110 0.020859690 0.024181402 0.028228096 0.031015628 0.032517574 0.033100956 0.034769260 0.036198427 0.040697203 0.043960713 0.044313183 0.045401131 0.046138911 0.047804374 0.051957058 0.052154676 0.053273783 0.053741058 0.054906184 0.055390514 0.057029953 0.058525312 0.059989295 0.063892258 0.066337304 0.070056933 0.070807119 0.072441782 0.074197108 0.076927632 0.078739396 0.081100973 0.081310760 0.084332090 0.090914337 0.093092715 0.099520905 0.102148271 0.104187712 0.109968179 0.110647710 0.112257489 0.114356159 0.116424553 0.120026776 0.127687446 0.131506898 0.135857952 0.137906662 0.142557560 0.143396548 0.148630587 0.166687226 0.168083869 0.169713539 0.176937681 0.178608560 0.183706730 0.200297978 0.204951440 0.207441414 0.215768539 0.224623040 0.238146542 0.244388348 0.278040989 0.297423969 0.315366304 0.357957601 0.370499563 0.398057288 0.430760690 0.470833274 0.515805158 0.526068598 0.596318893 0.613131591 0.620948461 0.629022113 0.705103120 0.746410150 0.756623498 0.764341956 0.766030635 0.777289632 0.781166837 0.787901897 0.793898813 0.796877434 0.799236272 0.806000280 0.813045798 0.829841186 0.840817179 0.844182355 0.850538881 0.853773387 0.863712308 0.888498702 0.893286554 0.896985245 0.906865999 0.915971210 0.919358298 0.924334925 0.936141729 1.059355128 1.087698070 1.277790666</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="-5.51356022" y3="-0.13773329" z3="2.15829677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.82616878" y3="-1.17560768" z3="2.36629678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.79054256" y3="0.08443025" z3="1.11372339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.10576892" y3="0.52884479" z3="2.81106154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01596411" y3="0.06423527" z3="2.38233277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.73465881" y3="1.07981317" z3="2.05167888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44881509" y3="-0.63473778" z3="1.73960167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56569945" y3="-0.11155764" z3="3.83537134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09935233" y3="0.6234637" z3="4.46530521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49199152" y3="0.13652241" z3="3.9131921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79131015" y3="-1.51921372" z3="4.38012734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37398405" y3="-2.27315836" z3="3.68775207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87145333" y3="-1.7547441" z3="4.4407577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20817363" y3="-1.82875494" z3="5.73361485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77674905" y3="-1.19013418" z3="7.71476761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14446269" y3="-2.00687576" z3="7.328648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22196397" y3="-1.60189541" z3="8.63984264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92608331" y3="0.03589411" z3="8.05542333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59504394" y3="0.81377414" z3="8.4688858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50821866" y3="0.46835299" z3="7.1255314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21235759" y3="-0.23916842" z3="9.0509485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09728752" y3="-1.04671943" z3="9.74172348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36513529" y3="0.65444147" z3="9.68167971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56393114" y3="-0.59565332" z3="8.42085777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29900562" y3="-0.73022982" z3="9.23531681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92008265" y3="0.27073347" z3="7.83174145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57356728" y3="-1.83853769" z3="7.53314719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.59965611" y3="-2.07532819" z3="7.20222981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18102537" y3="-2.72017849" z3="8.0707831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.96088654" y3="-1.69867652" z3="6.62565057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.2038742" y3="-3.07736269" z3="6.06889216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66505712" y3="-3.08948484" z3="7.0986557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84526255" y3="-0.87249531" z3="6.68439404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91820004" y3="0.17492876" z3="6.37976363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.91467538" y3="1.81894828" z3="7.36665765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.87629716" y3="2.1213527" z3="7.59201007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.51525608" y3="2.73705223" z3="7.24815747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.91012325" y3="1.30144281" z3="6.39250959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48772582" y3="0.93639498" z3="8.47256345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60231533" y3="1.54095858" z3="9.38961492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50968992" y3="0.61805806" z3="8.19371784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66144415" y3="-0.29913819" z3="8.83128473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12465229" y3="-0.80215228" z3="9.69869715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.6483373" y3="-0.01548463" z3="9.16361827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59327719" y3="-1.37701552" z3="7.75956124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32541196" y3="-2.56702297" z3="8.11847578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32427978" y3="-1.23124369" z3="6.93048861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5136,-.1377,2.1583;-5.8262,-1.1756,2.3663;-5.7905,.0844,1.1137;-6.1058,.5288,2.8111;-4.016,.0642,2.3823;-3.7347,1.0798,2.0517;-3.4488,-.6347,1.7396;-3.5657,-.1116,3.8354;-4.0994,.6235,4.4653;-2.492,.1365,3.9132;-3.7913,-1.5192,4.3801;-3.374,-2.2732,3.6878;-4.8715,-1.7547,4.4408;-3.2082,-1.8288,5.7336;-1.7767,-1.1901,7.7148;-1.1445,-2.0069,7.3286;-2.222,-1.6019,8.6398;-.9261,.0359,8.0554;-1.595,.8138,8.4689;-.5082,.4684,7.1255;.2124,-.2392,9.0509;-.0973,-1.0467,9.7417;.3651,.6544,9.6817;1.5639,-.5957,8.4209;2.299,-.7302,9.2353;1.9201,.2707,7.8317;1.5736,-1.8385,7.5331;2.5997,-2.0753,7.2022;1.181,-2.7202,8.0708;.9609,-1.6987,6.6257;-3.2039,-3.0774,6.0689;-3.6651,-3.0895,7.0987;-2.8453,-.8725,6.6844;-2.9182,.1749,6.3798;-4.9147,1.8189,7.3667;-3.8763,2.1214,7.592;-5.5153,2.7371,7.2482;-4.9101,1.3014,6.3925;-5.4877,.9364,8.4726;-5.6023,1.541,9.3896;-6.5097,.6181,8.1937;-4.6614,-.2991,8.8313;-5.1247,-.8022,9.6987;-3.6483,-.0155,9.1636;-4.5933,-1.377,7.7596;-4.3254,-2.567,8.1185;-5.3243,-1.2312,6.9305;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258043871618</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000221844496 0.000050372018 0.006036359399 0.001763746038</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002028447895 0.001352298597</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125827369 0.000022955 0.000072499 0.000181719 0.000286276 0.000486991 0.000781355 0.001199267 0.001439744 0.001723786 0.002030247 0.002114792 0.003146743 0.003952104 0.004365106 0.004499973 0.005401735 0.005665387 0.006479478 0.007636716 0.008613557 0.012406361 0.013250718 0.014635657 0.015497498 0.016973385 0.020870407 0.024182677 0.028227895 0.031016900 0.032518340 0.033101870 0.034770388 0.036200930 0.040700710 0.043961159 0.044313195 0.045401645 0.046141647 0.047805274 0.051956851 0.052154728 0.053276954 0.053741794 0.054906593 0.055390801 0.057030920 0.058522871 0.059999476 0.063903342 0.066339673 0.070063127 0.070818167 0.072441467 0.074200407 0.076927323 0.078739901 0.081101296 0.081310384 0.084333110 0.090914787 0.093092448 0.099521045 0.102148221 0.104189072 0.109969222 0.110647601 0.112258128 0.114355837 0.116425274 0.120027579 0.127687525 0.131508985 0.135858791 0.137906851 0.142564738 0.143399302 0.148631902 0.166687089 0.168087395 0.169716550 0.176943697 0.178613540 0.183707684 0.200300768 0.204956149 0.207452238 0.215810572 0.224651178 0.238175282 0.244415981 0.278043634 0.297435260 0.315376410 0.357953410 0.370501980 0.398071099 0.430774196 0.470847721 0.515805623 0.526069743 0.596319523 0.613133116 0.620950258 0.629023300 0.705115525 0.746411646 0.756627356 0.764343263 0.766037417 0.777289772 0.781169359 0.787902942 0.793902772 0.796880331 0.799236756 0.806004805 0.813046452 0.829842995 0.840817507 0.844189381 0.850561829 0.853782310 0.863743732 0.888506141 0.893287193 0.896984557 0.906874303 0.915991755 0.919367316 0.924334893 0.936146992 1.059368072 1.087702063 1.277793352</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="-5.51067572" y3="-0.13583675" z3="2.15688539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.82516466" y3="-1.17322296" z3="2.36549819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.78651508" y3="0.08602128" z3="1.11197717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.10223749" y3="0.53237294" z3="2.808916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01272103" y3="0.06354034" z3="2.38174397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.7292326" y3="1.0783772" z3="2.05038497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44639375" y3="-0.6371949" z3="1.74000167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56393038" y3="-0.11172899" z3="3.83524381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.09662438" y3="0.62495518" z3="4.46412543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48976708" y3="0.13443096" z3="3.91361835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79249696" y3="-1.51859403" z3="4.38106283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37703214" y3="-2.27397307" z3="3.68909456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87320613" y3="-1.75186348" z3="4.4422935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20940083" y3="-1.82836992" z3="5.73451482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77712066" y3="-1.18988783" z3="7.71516389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14544425" y3="-2.0070589" z3="7.32900474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22195193" y3="-1.60112007" z3="8.6406769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92574844" y3="0.03591903" z3="8.05477335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59422599" y3="0.81425509" z3="8.46815439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50815547" y3="0.46778414" z3="7.12441797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21313673" y3="-0.2391111" z3="9.04995165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09628564" y3="-1.04660034" z3="9.74100453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3662911" y3="0.65459869" z3="9.68056011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56443909" y3="-0.59569233" z3="8.41914225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29999915" y3="-0.73009861" z3="9.23320749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.9202391" y3="0.27059385" z3="7.82959406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57341555" y3="-1.83881544" z3="7.53166744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.5989888" y3="-2.07538139" z3="7.19935088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18194671" y3="-2.72044288" z3="8.06999028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.95950261" y3="-1.69934546" z3="6.62516145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20533894" y3="-3.07701406" z3="6.06970166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.665661" y3="-3.08922647" z3="7.09975788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84612422" y3="-0.87215209" z3="6.68531907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91917278" y3="0.17530633" z3="6.38075092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.91919227" y3="1.81710317" z3="7.3664267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88101352" y3="2.12137681" z3="7.58938371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.52129244" y3="2.73402923" z3="7.24755007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.91553261" y3="1.29800674" z3="6.39314006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4890967" y3="0.93565225" z3="8.47464819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60224472" y3="1.54126326" z3="9.39117469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51130596" y3="0.61614092" z3="8.19839939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66107958" y3="-0.29878851" z3="8.83289382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12251651" y3="-0.80182046" z3="9.70122011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64782285" y3="-0.01387666" z3="9.1635901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59347648" y3="-1.37693246" z3="7.76131644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32525948" y3="-2.56686395" z3="8.12018247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32498224" y3="-1.231377" z3="6.93271453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5107,-.1358,2.1569;-5.8252,-1.1732,2.3655;-5.7865,.086,1.112;-6.1022,.5324,2.8089;-4.0127,.0635,2.3817;-3.7292,1.0784,2.0504;-3.4464,-.6372,1.74;-3.5639,-.1117,3.8352;-4.0966,.625,4.4641;-2.4898,.1344,3.9136;-3.7925,-1.5186,4.3811;-3.377,-2.274,3.6891;-4.8732,-1.7519,4.4423;-3.2094,-1.8284,5.7345;-1.7771,-1.1899,7.7152;-1.1454,-2.0071,7.329;-2.222,-1.6011,8.6407;-.9257,.0359,8.0548;-1.5942,.8143,8.4682;-.5082,.4678,7.1244;.2131,-.2391,9.05;-.0963,-1.0466,9.741;.3663,.6546,9.6806;1.5644,-.5957,8.4191;2.3,-.7301,9.2332;1.9202,.2706,7.8296;1.5734,-1.8388,7.5317;2.599,-2.0754,7.1994;1.1819,-2.7204,8.07;.9595,-1.6993,6.6252;-3.2053,-3.077,6.0697;-3.6657,-3.0892,7.0998;-2.8461,-.8722,6.6853;-2.9192,.1753,6.3808;-4.9192,1.8171,7.3664;-3.881,2.1214,7.5894;-5.5213,2.734,7.2476;-4.9155,1.298,6.3931;-5.4891,.9357,8.4746;-5.6022,1.5413,9.3912;-6.5113,.6161,8.1984;-4.6611,-.2988,8.8329;-5.1225,-.8018,9.7012;-3.6478,-.0139,9.1636;-4.5935,-1.3769,7.7613;-4.3253,-2.5669,8.1202;-5.325,-1.2314,6.9327;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258044030579</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000070040594 0.000016810446 0.006978055940 0.002478170013</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.006424845530 0.004283230353</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125827226 -0.000034645 0.000083480 0.000180169 0.000271484 0.000505973 0.000774309 0.001201202 0.001447298 0.001721811 0.002015987 0.002116096 0.003145442 0.003961192 0.004365181 0.004504253 0.005403352 0.005664525 0.006480708 0.007636675 0.008618241 0.012410054 0.013251495 0.014635393 0.015500020 0.016974394 0.020872760 0.024183594 0.028228306 0.031017632 0.032518776 0.033103501 0.034771085 0.036200487 0.040703851 0.043961372 0.044313507 0.045402061 0.046142941 0.047806240 0.051956994 0.052154945 0.053278661 0.053743158 0.054907108 0.055391121 0.057037656 0.058520996 0.060003470 0.063909598 0.066341277 0.070071282 0.070826231 0.072442093 0.074201092 0.076925426 0.078740041 0.081101471 0.081309821 0.084333863 0.090914939 0.093092939 0.099521515 0.102148814 0.104189811 0.109970887 0.110647555 0.112259612 0.114356125 0.116425656 0.120029035 0.127687728 0.131510762 0.135860396 0.137907475 0.142568117 0.143404257 0.148633277 0.166687253 0.168088877 0.169719405 0.176948545 0.178618856 0.183710893 0.200306629 0.204966968 0.207454980 0.215845344 0.224678598 0.238183746 0.244444966 0.278045055 0.297444104 0.315382716 0.357956074 0.370505938 0.398090260 0.430780509 0.470876701 0.515808156 0.526074182 0.596321344 0.613134263 0.620950638 0.629028332 0.705119260 0.746413931 0.756630116 0.764347181 0.766039877 0.777289744 0.781177546 0.787903092 0.793904853 0.796884694 0.799236824 0.806017861 0.813046817 0.829843241 0.840818506 0.844195301 0.850576438 0.853787244 0.863771306 0.888508301 0.893289600 0.896986936 0.906881344 0.916004510 0.919371788 0.924336347 0.936149130 1.059376040 1.087704040 1.277794860</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="-5.50628761" y3="-0.1335248" z3="2.15601243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.82329619" y3="-1.16984369" z3="2.36577059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.78072517" y3="0.08743129" z3="1.11050775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.09695667" y3="0.53687485" z3="2.80645887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.00811182" y3="0.06302025" z3="2.38197812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.72225454" y3="1.07694597" z3="2.04983997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44265144" y3="-0.63948199" z3="1.74140983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56080482" y3="-0.11182214" z3="3.83604668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.0922714" y3="0.62669851" z3="4.46384226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48610553" y3="0.13193395" z3="3.91498599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79290201" y3="-1.51770811" z3="4.38304256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37961528" y3="-2.27470878" z3="3.69157203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87421657" y3="-1.74797888" z3="4.4448024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20998896" y3="-1.82773165" z3="5.73652956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77783189" y3="-1.18877614" z3="7.71710587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14701429" y3="-2.00687698" z3="7.33149127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22226655" y3="-1.59852333" z3="8.6434879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92533864" y3="0.0369081" z3="8.05448031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59275584" y3="0.81583115" z3="8.46850876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50914137" y3="0.46797049" z3="7.12313082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21521015" y3="-0.23800175" z3="9.0476803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09338432" y3="-1.04446446" z3="9.74018926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37025324" y3="0.6562304" z3="9.67691354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56498508" y3="-0.59628992" z3="8.41470329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.30195347" y3="-0.73059639" z3="9.22748838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.92035726" y3="0.26918807" z3="7.82374777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57151147" y3="-1.84010578" z3="7.52827748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.59660619" y3="-2.07807074" z3="7.19515914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17955249" y3="-2.72090431" z3="8.06776836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.95685656" y3="-1.70061667" z3="6.62207177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20549943" y3="-3.07642475" z3="6.0714633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66519519" y3="-3.08903893" z3="7.10171548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84726449" y3="-0.87157429" z3="6.68754431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9208816" y3="0.17588041" z3="6.38309352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.92455712" y3="1.81493321" z3="7.36613297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88645024" y3="2.12061325" z3="7.5881248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.52777093" y3="2.73109753" z3="7.24654135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.92103411" y3="1.2946552" z3="6.39340759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49260562" y3="0.93393677" z3="8.47586578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60581074" y3="1.54031919" z3="9.39188852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51464747" y3="0.61276179" z3="8.20068875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66256646" y3="-0.29898702" z3="8.83465935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12269854" y3="-0.80219065" z3="9.70359233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64954683" y3="-0.01222122" z3="9.16450367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59395795" y3="-1.3774738" z3="7.76355607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32470793" y3="-2.56710014" z3="8.12267115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3256544" y3="-1.2328558" z3="6.93489966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5063,-.1335,2.156;-5.8233,-1.1698,2.3658;-5.7807,.0874,1.1105;-6.097,.5369,2.8065;-4.0081,.063,2.382;-3.7223,1.0769,2.0498;-3.4427,-.6395,1.7414;-3.5608,-.1118,3.836;-4.0923,.6267,4.4638;-2.4861,.1319,3.915;-3.7929,-1.5177,4.383;-3.3796,-2.2747,3.6916;-4.8742,-1.748,4.4448;-3.21,-1.8277,5.7365;-1.7778,-1.1888,7.7171;-1.147,-2.0069,7.3315;-2.2223,-1.5985,8.6435;-.9253,.0369,8.0545;-1.5928,.8158,8.4685;-.5091,.468,7.1231;.2152,-.238,9.0477;-.0934,-1.0445,9.7402;.3703,.6562,9.6769;1.565,-.5963,8.4147;2.302,-.7306,9.2275;1.9204,.2692,7.8237;1.5715,-1.8401,7.5283;2.5966,-2.0781,7.1952;1.1796,-2.7209,8.0678;.9569,-1.7006,6.6221;-3.2055,-3.0764,6.0715;-3.6652,-3.089,7.1017;-2.8473,-.8716,6.6875;-2.9209,.1759,6.3831;-4.9246,1.8149,7.3661;-3.8865,2.1206,7.5881;-5.5278,2.7311,7.2465;-4.921,1.2947,6.3934;-5.4926,.9339,8.4759;-5.6058,1.5403,9.3919;-6.5146,.6128,8.2007;-4.6626,-.299,8.8347;-5.1227,-.8022,9.7036;-3.6495,-.0122,9.1645;-4.594,-1.3775,7.7636;-4.3247,-2.5671,8.1227;-5.3257,-1.2329,6.9349;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.258043905760</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000118636134 0.000029824349 0.011389041751 0.003600313597</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003793110778 0.002528740518</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125827316 -0.000001005 0.000093841 0.000183638 0.000220344 0.000486657 0.000770160 0.001203453 0.001442848 0.001723583 0.002006883 0.002112342 0.003140129 0.003960109 0.004365199 0.004504985 0.005403894 0.005666088 0.006480974 0.007634987 0.008620785 0.012411933 0.013251932 0.014635321 0.015499768 0.016972745 0.020875582 0.024183903 0.028228115 0.031017164 0.032519044 0.033103450 0.034771850 0.036201138 0.040706723 0.043961508 0.044313328 0.045401945 0.046143848 0.047807940 0.051957528 0.052155302 0.053280033 0.053745006 0.054908288 0.055392086 0.057039566 0.058517653 0.060005401 0.063911205 0.066346044 0.070081826 0.070833179 0.072442231 0.074201687 0.076923737 0.078740718 0.081101326 0.081308928 0.084334055 0.090914942 0.093093341 0.099521780 0.102148910 0.104189857 0.109971207 0.110647604 0.112260913 0.114356471 0.116426136 0.120030049 0.127687545 0.131512385 0.135861838 0.137907950 0.142572431 0.143410325 0.148635014 0.166687286 0.168090618 0.169721284 0.176953464 0.178621896 0.183715214 0.200310858 0.204969792 0.207457048 0.215880046 0.224687897 0.238191536 0.244467279 0.278046757 0.297447875 0.315390753 0.357956187 0.370507590 0.398099706 0.430788208 0.470888677 0.515808627 0.526076640 0.596324592 0.613134929 0.620951513 0.629033154 0.705126377 0.746415769 0.756631777 0.764350045 0.766045871 0.777289828 0.781179474 0.787903634 0.793905897 0.796890415 0.799237416 0.806026128 0.813047046 0.829844776 0.840819372 0.844199888 0.850587800 0.853792882 0.863783230 0.888509700 0.893290774 0.896988151 0.906884664 0.916011632 0.919375213 0.924336861 0.936150019 1.059382007 1.087705444 1.277795974</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="-5.5107425" y3="-0.13933924" z3="2.15529465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.82288157" y3="-1.17756957" z3="2.36302607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.78602097" y3="0.08231036" z3="1.11018963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.10466234" y3="0.52704608" z3="2.80692627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.01354456" y3="0.06378374" z3="2.38190982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.73230613" y3="1.07955756" z3="2.05146725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.44472842" y3="-0.63509153" z3="1.74035084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56574062" y3="-0.11127201" z3="3.8357655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.10053514" y3="0.62396584" z3="4.46459858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4921269" y3="0.13706162" z3="3.91518897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.79200575" y3="-1.51886475" z3="4.38068071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.37467811" y3="-2.27309542" z3="3.68854393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8723092" y3="-1.7541909" z3="4.44107737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.20925118" y3="-1.82841447" z3="5.73433857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77740451" y3="-1.190132" z3="7.71522919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14526518" y3="-2.00680599" z3="7.32875546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22251117" y3="-1.60218862" z3="8.64026731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92655746" y3="0.03573913" z3="8.05602647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59527317" y3="0.81333212" z3="8.47042338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50933609" y3="0.4688152" z3="7.126064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21268529" y3="-0.2398792" z3="9.0505657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.09629329" y3="-1.04793201" z3="9.7410948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36586217" y3="0.65335394" z3="9.68173452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.56382925" y3="-0.59571035" z3="8.4190796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.29964367" y3="-0.73071383" z3="9.23281142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.91929867" y3="0.27116113" z3="7.83019358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57289383" y3="-1.83800566" z3="7.53050775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.5986027" y3="-2.07421082" z3="7.1981467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18134869" y3="-2.72017752" z3="8.06801673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.95910317" y3="-1.69770164" z3="6.62390446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20526021" y3="-3.07702042" z3="6.06964922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66616029" y3="-3.08906911" z3="7.09943729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84611908" y3="-0.8721989" z3="6.68514699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91892307" y3="0.17524939" z3="6.38051064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.91572711" y3="1.81928793" z3="7.36834736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.87725634" y3="2.12169371" z3="7.59294239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.51638189" y3="2.73733676" z3="7.25034606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.91185777" y3="1.30184173" z3="6.39415471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48797779" y3="0.9367557" z3="8.47463814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.60191918" y3="1.54128523" z3="9.39179998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51010034" y3="0.61840808" z3="8.19653544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66142752" y3="-0.29872685" z3="8.83269526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1240199" y3="-0.80183853" z3="9.70037891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.64814998" y3="-0.01501796" z3="9.16437562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59392233" y3="-1.37647255" z3="7.76076542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.32622969" y3="-2.56658782" z3="8.11946517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32514468" y3="-1.23042028" z3="6.93198399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5107,-.1393,2.1553;-5.8229,-1.1776,2.363;-5.786,.0823,1.1102;-6.1047,.527,2.8069;-4.0135,.0638,2.3819;-3.7323,1.0796,2.0515;-3.4447,-.6351,1.7404;-3.5657,-.1113,3.8358;-4.1005,.624,4.4646;-2.4921,.1371,3.9152;-3.792,-1.5189,4.3807;-3.3747,-2.2731,3.6885;-4.8723,-1.7542,4.4411;-3.2093,-1.8284,5.7343;-1.7774,-1.1901,7.7152;-1.1453,-2.0068,7.3288;-2.2225,-1.6022,8.6403;-.9266,.0357,8.056;-1.5953,.8133,8.4704;-.5093,.4688,7.1261;.2127,-.2399,9.0506;-.0963,-1.0479,9.7411;.3659,.6534,9.6817;1.5638,-.5957,8.4191;2.2996,-.7307,9.2328;1.9193,.2712,7.8302;1.5729,-1.838,7.5305;2.5986,-2.0742,7.1981;1.1813,-2.7202,8.068;.9591,-1.6977,6.6239;-3.2053,-3.077,6.0696;-3.6662,-3.0891,7.0994;-2.8461,-.8722,6.6851;-2.9189,.1752,6.3805;-4.9157,1.8193,7.3683;-3.8773,2.1217,7.5929;-5.5164,2.7373,7.2503;-4.9119,1.3018,6.3942;-5.488,.9368,8.4746;-5.6019,1.5413,9.3918;-6.5101,.6184,8.1965;-4.6614,-.2987,8.8327;-5.124,-.8018,9.7004;-3.6481,-.015,9.1644;-4.5939,-1.3765,7.7608;-4.3262,-2.5666,8.1195;-5.3251,-1.2304,6.932;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.258044054893</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-935.41323398 15.39900772 24.96254107 30.00656796 42.57594868 58.01387067 78.21698390 96.81249977 102.08691260 116.43514024 129.47145922 136.81503172 151.74160790 189.20083057 207.23548097 234.45342602 246.72915073 265.41217441 279.83616886 296.09432020 305.11647131 318.63131393 339.17627078 361.56967294 395.95244791 425.66141870 441.47650752 464.49941326 494.31248173 527.74427670 584.56554510 609.50977036 645.32754715 748.08852028 759.43687782 771.99156238 780.62249426 794.13084355 830.44739866 839.29346063 857.77129666 894.48335176 904.22221074 915.14688484 920.46223649 951.81266688 975.35576495 1000.04163194 1002.85553029 1020.18485598 1038.07115099 1047.18614653 1053.92300412 1095.46595635 1111.25523353 1117.40004046 1126.25216635 1130.42639804 1135.79819861 1142.87506285 1148.12037440 1152.01041219 1166.68844241 1201.24953345 1231.77543786 1244.05280193 1251.32546023 1270.62485893 1276.58698581 1293.85252992 1309.90974950 1318.79361548 1324.53104694 1332.79953958 1334.78590571 1353.03797047 1366.45448758 1389.89502573 1392.46544164 1394.75156976 1402.69280706 1405.75486787 1419.38627857 1427.42285695 1429.52941589 1431.85558276 1436.38092089 1452.09799394 1460.52625066 1482.35609090 1484.56392139 1485.75439830 1486.84889023 1488.99809825 1493.07230829 1494.44368377 1497.62652965 1498.89977740 1501.31725305 1504.56004756 1508.89941242 1524.37193754 1543.80675245 1630.62002663 1679.68393202 1859.21588664 2950.71973735 3018.26308223 3027.63079227 3029.43529333 3030.09508979 3032.44287622 3032.48469640 3035.17632330 3036.66725667 3038.18531045 3043.30302458 3044.32766828 3058.72698335 3065.46078647 3079.06238330 3081.31011923 3086.88525149 3087.06353634 3088.66503364 3102.16532913 3103.79423524 3115.49798001 3121.31888222 3121.77400366 3124.55393792 3129.38244105 3129.94601495 3135.91243824 3215.33049414</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69392456" y3="2.26590152" z3="1.03496318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.79273256" y3="2.46588802" z3="2.11677933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63467035" y3="3.25585186" z3="0.5450003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.38215475" y3="1.51091851" z3="0.80230497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.427723" y3="0.54398639" z3="1.33613711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.55272557" y3="2.07847712" z3="1.26116069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.0659979" y3="1.27298787" z3="-0.67176412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.14808424" y3="2.21650084" z3="-1.24196117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.80889691" y3="0.59469878" z3="-1.13448076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-0.70845204" y3="0.70743696" z3="-0.99585501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.61318643" y3="0.00723391" z3="-0.28788076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.89888996" y3="0.87419375" z3="-0.90648613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.93117013" y3="-0.87010757" z3="-0.8818205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.36441619" y3="0.02485944" z3="1.04560592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.07343461" y3="-0.87740497" z3="1.61552258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.02058547" y3="0.88354117" z3="1.6546255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.89495666" y3="0.07100244" z3="0.9104596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="4.19351949" y3="-0.45912472" z3="-0.01424195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="4.34881048" y3="-0.49599908" z3="1.74246239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.51272208" y3="1.47431881" z3="0.91749903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.61105473" y3="1.36764853" z3="0.85350603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.31093365" y3="1.9456725" z3="1.89817153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.03958687" y3="2.41174845" z3="-0.19169369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="4.60300548" y3="3.36063813" z3="-0.16926001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="4.18183985" y3="1.95895279" z3="-1.18928622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.97001518" y3="2.66348746" z3="-0.0868244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.37385004" y3="0.73595816" z3="-2.24433169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.03327003" y3="-0.31697782" z3="-2.46426033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.1078455" y3="0.02286836" z3="-0.09292979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.2399821" y3="-0.02781254" z3="0.94229919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-1.21480259" y3="-2.38800559" z3="2.01240399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-0.32006104" y3="-1.96222024" z3="2.5007257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.82024458" y3="-2.88339072" z3="2.79057987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.81207575" y3="-1.54977085" z3="1.61561164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.83004874" y3="-3.37689911" z3="0.91501284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.36007193" y3="-4.26183209" z3="1.37938322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.74668753" y3="-3.74915253" z3="0.42042053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.13030785" y3="-2.84635247" z3="-0.14990165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.4052636" y3="-3.6722591" z3="-0.8298028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.07890515" y3="-2.51180333" z3="0.30339074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.43527771" y3="-1.77213324" z3="-1.06712154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.10584043" y3="-1.6065336" z3="-2.20574665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.5411353" y3="-1.65382518" z3="-0.9898022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 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:-4.9399,1.5288,.5467;-4.9434,1.4051,-.5502;-5.8566,2.08,.8168;-5.0083,.5226,.9987;-3.6939,2.2659,1.035;-3.7927,2.4659,2.1168;-3.6347,3.2559,.545;-2.3822,1.5109,.8023;-2.4277,.544,1.3361;-1.5527,2.0785,1.2612;-2.066,1.273,-.6718;-2.1481,2.2165,-1.242;-2.8089,.5947,-1.1345;-.7085,.7074,-.9959;1.6132,.0072,-.2879;1.8989,.8742,-.9065;1.9312,-.8701,-.8818;2.3644,.0249,1.0456;2.0734,-.8774,1.6155;2.0206,.8835,1.6546;3.895,.071,.9105;4.1935,-.4591,-.0142;4.3488,-.496,1.7425;4.5127,1.4743,.9175;5.6111,1.3676,.8535;4.3109,1.9457,1.8982;4.0396,2.4117,-.1917;4.603,3.3606,-.1693;4.1818,1.959,-1.1893;2.97,2.6635,-.0868;-.3739,.736,-2.2443;-.0333,-.317,-2.4643;.1078,.0229,-.0929;-.24,-.0278,.9423;-1.2148,-2.388,2.0124;-.3201,-1.9622,2.5007;-1.8202,-2.8834,2.7906;-1.8121,-1.5498,1.6156;-.83,-3.3769,.915;-.3601,-4.2618,1.3794;-1.7467,-3.7492,.4204;.1303,-2.8464,-.1499;.4053,-3.6723,-.8298;1.0789,-2.5118,.3034;-.4353,-1.7721,-1.0671;.1058,-1.6065,-2.2057;-1.5411,-1.6538,-.9898;</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">-739.258044054893</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429701305917</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.828342748976</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">0.447481671005</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451258409282</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.806785645611</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">0.000053960673</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">0.000118034320</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379853950870</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.878190104023</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">-739.258044054893</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429701305917</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.828342748976</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">0.447481671005</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451258409282</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.806785645611</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">0.000053960673</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">0.000118034320</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379853950870</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.878190104023</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-5.5107425" y3="-0.13933924" z3="2.15529465">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-5.82288157" y3="-1.17756957" z3="2.36302607">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-5.78602097" y3="0.08231036" z3="1.11018963">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-6.10466234" y3="0.52704608" z3="2.80692627">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.01354456" y3="0.06378374" z3="2.38190982">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-3.73230613" y3="1.07955756" z3="2.05146725">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-3.44472842" y3="-0.63509153" z3="1.74035084">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.56574062" y3="-0.11127201" z3="3.8357655">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.10053514" y3="0.62396584" z3="4.46459858">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.4921269" y3="0.13706162" z3="3.91518897">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.79200575" y3="-1.51886475" z3="4.38068071">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.37467811" y3="-2.27309542" z3="3.68854393">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.8723092" y3="-1.7541909" z3="4.44107737">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.20925118" y3="-1.82841447" z3="5.73433857">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.77740451" y3="-1.190132" z3="7.71522919">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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